2-chloro-N-[(2R)-2-(8-fluoro-5-methyl-4-oxo-8H-quinazolin-2-yl)-2-(3-fluorophenyl)ethyl]-4-(3-methyl-1,2,4-triazol-1-yl)benzamide

C27H21ClF2N6O2 — CID 138403913

IUPAC2-chloro-N-[(2R)-2-(8-fluoro-5-methyl-4-oxo-8H-quinazolin-2-yl)-2-(3-fluorophenyl)ethyl]-4-(3-methyl-1,2,4-triazol-1-yl)benzamide
SMILESCC1=C2C(=O)N=C([C@@H](CNC(=O)c3ccc(-n4cnc(C)n4)cc3Cl)c3cccc(F)c3)N=C2C(F)C=C1
InChIInChI=1S/C27H21ClF2N6O2/c1-14-6-9-22(30)24-23(14)27(38)34-25(33-24)20(16-4-3-5-17(29)10-16)12-31-26(37)19-8-7-18(11-21(19)28)36-13-32-15(2)35-36/h3-11,13,20,22H,12H2,1-2H3,(H,31,37)/t20-,22?/m0/s1
InChIKeyHOGFCOYATKWSGQ-AIBWNMTMSA-N
MW534.95 g/mol
LogP4.49
Rot. Bonds6

About 2-chloro-N-[(2R)-2-(8-fluoro-5-methyl-4-oxo-8H-quinazolin-2-yl)-2-(3-fluorophenyl)ethyl]-4-(3-methyl-1,2,4-triazol-1-yl)benzamide

2-chloro-N-[(2R)-2-(8-fluoro-5-methyl-4-oxo-8H-quinazolin-2-yl)-2-(3-fluorophenyl)ethyl]-4-(3-methyl-1,2,4-triazol-1-yl)benzamide (PubChem CID 138403913) has the molecular formula C27H21ClF2N6O2 and a molecular weight of 534.95 g/mol. Its IUPAC name is 2-chloro-N-[(2R)-2-(8-fluoro-5-methyl-4-oxo-8H-quinazolin-2-yl)-2-(3-fluorophenyl)ethyl]-4-(3-methyl-1,2,4-triazol-1-yl)benzamide.

Molecular Properties

Compound Name2-chloro-N-[(2R)-2-(8-fluoro-5-methyl-4-oxo-8H-quinazolin-2-yl)-2-(3-fluorophenyl)ethyl]-4-(3-methyl-1,2,4-triazol-1-yl)benzamide
PubChem CID138403913
Molecular FormulaC27H21ClF2N6O2
Molecular Weight534.95 g/mol
Exact Mass534.14
IUPAC Name2-chloro-N-[(2R)-2-(8-fluoro-5-methyl-4-oxo-8H-quinazolin-2-yl)-2-(3-fluorophenyl)ethyl]-4-(3-methyl-1,2,4-triazol-1-yl)benzamide
SMILESCC1=C2C(=O)N=C([C@@H](CNC(=O)c3ccc(-n4cnc(C)n4)cc3Cl)c3cccc(F)c3)N=C2C(F)C=C1
InChIInChI=1S/C27H21ClF2N6O2/c1-14-6-9-22(30)24-23(14)27(38)34-25(33-24)20(16-4-3-5-17(29)10-16)12-31-26(37)19-8-7-18(11-21(19)28)36-13-32-15(2)35-36/h3-11,13,20,22H,12H2,1-2H3,(H,31,37)/t20-,22?/m0/s1
InChIKeyHOGFCOYATKWSGQ-AIBWNMTMSA-N
XLogP4.49
TPSA101.60 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500534.95
LogP ≤ 54.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 2-chloro-N-[(2R)-2-(8-fluoro-5-methyl-4-oxo-8H-quinazolin-2-yl)-2-(3-fluorophenyl)ethyl]-4-(3-methyl-1,2,4-triazol-1-yl)benzamide with MolForge

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Related Compounds

2,6-dichloro-N-[(2R)-2-(8-fluoro-5-methyl-4-oxo-3H-quinazolin-2-yl)-2-(3-fluorophenyl)ethyl]-4-(3-methyl-1,2,4-triazol-1-yl)benzamide
CID 137028369
2,6-dichloro-N-[(2R)-2-(8-fluoro-5-methylquinolin-2-yl)-2-(3-fluorophenyl)ethyl]-4-(3-methyl-1,2,4-triazol-1-yl)benzamide
CID 121399185
2,6-dichloro-N-[(2R)-2-(8-fluoro-5-methyl-4-oxo-1H-quinolin-2-yl)-2-(3-fluorophenyl)ethyl]-4-(3-methyl-1,2,4-triazol-1-yl)benzamide
CID 121399249
[(1R,2R,4S)-4-amino-2-(2,4-difluorophenyl)-4-methylcyclopentyl]-[4-[2-(3-chloro-4-fluorophenyl)-1,2,4-triazol-3-yl]piperidin-1-yl]methanone
CID 70690053
US10189819, Example 110
CID 121399094
US10189819, Example 101
CID 138403911
US10189819, Example 102
CID 138403912
US10189819, Example 109
CID 138403919
US10189819, Example 111
CID 138403920
US10189819, Example 116
CID 138403921
US10189819, Example 95
CID 138403905
US10189819, Example 96
CID 138403906

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-[(2R)-2-(8-fluoro-5-methyl-4-oxo-8H-quinazolin-2-yl)-2-(3-fluorophenyl)ethyl]-4-(3-methyl-1,2,4-triazol-1-yl)benzamide?
The IUPAC name of 2-chloro-N-[(2R)-2-(8-fluoro-5-methyl-4-oxo-8H-quinazolin-2-yl)-2-(3-fluorophenyl)ethyl]-4-(3-methyl-1,2,4-triazol-1-yl)benzamide (CID 138403913) is 2-chloro-N-[(2R)-2-(8-fluoro-5-methyl-4-oxo-8H-quinazolin-2-yl)-2-(3-fluorophenyl)ethyl]-4-(3-methyl-1,2,4-triazol-1-yl)benzamide.
What is the SMILES notation for 2-chloro-N-[(2R)-2-(8-fluoro-5-methyl-4-oxo-8H-quinazolin-2-yl)-2-(3-fluorophenyl)ethyl]-4-(3-methyl-1,2,4-triazol-1-yl)benzamide?
The canonical SMILES for 2-chloro-N-[(2R)-2-(8-fluoro-5-methyl-4-oxo-8H-quinazolin-2-yl)-2-(3-fluorophenyl)ethyl]-4-(3-methyl-1,2,4-triazol-1-yl)benzamide is CC1=C2C(=O)N=C([C@@H](CNC(=O)c3ccc(-n4cnc(C)n4)cc3Cl)c3cccc(F)c3)N=C2C(F)C=C1.
What is the InChIKey of 2-chloro-N-[(2R)-2-(8-fluoro-5-methyl-4-oxo-8H-quinazolin-2-yl)-2-(3-fluorophenyl)ethyl]-4-(3-methyl-1,2,4-triazol-1-yl)benzamide?
The InChIKey is HOGFCOYATKWSGQ-AIBWNMTMSA-N. The full InChI is InChI=1S/C27H21ClF2N6O2/c1-14-6-9-22(30)24-23(14)27(38)34-25(33-24)20(16-4-3-5-17(29)10-16)12-31-26(37)19-8-7-18(11-21(19)28)36-13-32-15(2)35-36/h3-11,13,20,22H,12H2,1-2H3,(H,31,37)/t20-,22?/m0/s1.
What are the key properties of 2-chloro-N-[(2R)-2-(8-fluoro-5-methyl-4-oxo-8H-quinazolin-2-yl)-2-(3-fluorophenyl)ethyl]-4-(3-methyl-1,2,4-triazol-1-yl)benzamide?
2-chloro-N-[(2R)-2-(8-fluoro-5-methyl-4-oxo-8H-quinazolin-2-yl)-2-(3-fluorophenyl)ethyl]-4-(3-methyl-1,2,4-triazol-1-yl)benzamide has a molecular weight of 534.95 g/mol, XLogP of 4.49, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-[(2R)-2-(8-fluoro-5-methyl-4-oxo-8H-quinazolin-2-yl)-2-(3-fluorophenyl)ethyl]-4-(3-methyl-1,2,4-triazol-1-yl)benzamide is sourced from PubChem (CID 138403913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).