M9M

4-[(5-methyl-1,2-oxazol-3-yl)methyl]-7-[4-(1-methylpiperidin-4-yl)butyl]-2H-1,4-benzoxazin-3(4H)-one

Created:	2015-01-29
Last modified:	2015-10-07

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1 entries where M9M is found as a standalone ligand

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Chemical Details
Formal Charge	0
Atom Count	60
Chiral Atom Count	0
Bond Count	63
Aromatic Bond Count	11

2D diagram of M9M

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Chemical Component Summary
Name	4-[(5-methyl-1,2-oxazol-3-yl)methyl]-7-[4-(1-methylpiperidin-4-yl)butyl]-2H-1,4-benzoxazin-3(4H)-one
Systematic Name (OpenEye OEToolkits)	4-[(5-methyl-1,2-oxazol-3-yl)methyl]-7-[4-(1-methylpiperidin-4-yl)butyl]-1,4-benzoxazin-3-one
Formula	C₂₃ H₃₁ N₃ O₃
Molecular Weight	397.511
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	O=C1N(c2ccc(cc2OC1)CCCCC3CCN(C)CC3)Cc4noc(c4)C
SMILES	CACTVS	3.385	CN1CCC(CCCCc2ccc3N(Cc4cc(C)on4)C(=O)COc3c2)CC1
SMILES	OpenEye OEToolkits	1.7.6	Cc1cc(no1)CN2c3ccc(cc3OCC2=O)CCCCC4CCN(CC4)C
Canonical SMILES	CACTVS	3.385	CN1CCC(CCCCc2ccc3N(Cc4cc(C)on4)C(=O)COc3c2)CC1
Canonical SMILES	OpenEye OEToolkits	1.7.6	Cc1cc(no1)CN2c3ccc(cc3OCC2=O)CCCCC4CCN(CC4)C
InChI	InChI	1.03	InChI=1S/C23H31N3O3/c1-17-13-20(24-29-17)15-26-21-8-7-19(14-22(21)28-16-23(26)27)6-4-3-5-18-9-11-25(2)12-10-18/h7-8,13-14,18H,3-6,9-12,15-16H2,1-2H3
InChIKey	InChI	1.03	GCGQNNSUCNJBSC-UHFFFAOYSA-N

Related Resource References

Resource Name	Reference
PubChem	119057268

RCSB PDB Core Operations are funded by the U.S. National Science Foundation (DBI-2321666), the US Department of Energy (DE-SC0019749), and the National Cancer Institute, National Institute of Allergy and Infectious Diseases, and National Institute of General Medical Sciences of the National Institutes of Health under grant R01GM157729.