A1AQY

N-{(1R,2P)-6-chloro-5-[(5-chloro-3-methyl-4-oxo-3,4-dihydroquinazolin-6-yl)amino]-4-fluorocyclohexa-2,3,5-trien-1-yl}-3-fluoroazetidine-1-sulfonamide

Created:2024-05-08
Last modified:  2025-05-14

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Chemical Details

Formal Charge0
Atom Count46
Chiral Atom Count0
Bond Count49
Aromatic Bond Count12
2D diagram of A1AQY
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Chemical Component Summary

NameN-{(1R,2P)-6-chloro-5-[(5-chloro-3-methyl-4-oxo-3,4-dihydroquinazolin-6-yl)amino]-4-fluorocyclohexa-2,3,5-trien-1-yl}-3-fluoroazetidine-1-sulfonamide
Systematic Name (OpenEye OEToolkits)~{N}-[2-chloranyl-3-[(5-chloranyl-3-methyl-4-oxidanylidene-quinazolin-6-yl)amino]-4-fluoranyl-phenyl]-3-fluoranyl-azetidine-1-sulfonamide
FormulaC18 H15 Cl2 F2 N5 O3 S
Molecular Weight490.311
TypeNON-POLYMER

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESACDLabs12.01O=S(=O)(Nc1ccc(F)c(Nc2ccc3N=CN(C)C(=O)c3c2Cl)c1Cl)N1CC(F)C1
SMILESCACTVS3.385CN1C=Nc2ccc(Nc3c(F)ccc(N[S](=O)(=O)N4CC(F)C4)c3Cl)c(Cl)c2C1=O
SMILESOpenEye OEToolkits2.0.7CN1C=Nc2ccc(c(c2C1=O)Cl)Nc3c(ccc(c3Cl)NS(=O)(=O)N4CC(C4)F)F
Canonical SMILESCACTVS3.385 CN1C=Nc2ccc(Nc3c(F)ccc(N[S](=O)(=O)N4CC(F)C4)c3Cl)c(Cl)c2C1=O
Canonical SMILESOpenEye OEToolkits2.0.7 CN1C=Nc2ccc(c(c2C1=O)Cl)Nc3c(ccc(c3Cl)NS(=O)(=O)N4CC(C4)F)F
InChIInChI1.06 InChI=1S/C18H15Cl2F2N5O3S/c1-26-8-23-11-4-5-12(15(19)14(11)18(26)28)24-17-10(22)2-3-13(16(17)20)25-31(29,30)27-6-9(21)7-27/h2-5,8-9,24-25H,6-7H2,1H3
InChIKeyInChI1.06 SHENFUUACGRLOZ-UHFFFAOYSA-N

Related Resource References

Resource NameReference
PubChem 165150001