2-chloro-N-[2-(8-fluoro-5-methyl-4-oxo-3H-quinazolin-2-yl)-2-(3-fluorophenyl)ethyl]-4-(1-methyl-6-oxo-3-pyridinyl)benzamide

C30H23ClF2N4O3 — CID 137304246

IUPAC2-chloro-N-[2-(8-fluoro-5-methyl-4-oxo-3H-quinazolin-2-yl)-2-(3-fluorophenyl)ethyl]-4-(1-methyl-6-oxo-3-pyridinyl)benzamide
SMILESCc1ccc(F)c2nc(C(CNC(=O)c3ccc(-c4ccc(=O)n(C)c4)cc3Cl)c3cccc(F)c3)[nH]c(=O)c12
InChIInChI=1S/C30H23ClF2N4O3/c1-16-6-10-24(33)27-26(16)30(40)36-28(35-27)22(18-4-3-5-20(32)12-18)14-34-29(39)21-9-7-17(13-23(21)31)19-8-11-25(38)37(2)15-19/h3-13,15,22H,14H2,1-2H3,(H,34,39)(H,35,36,40)
InChIKeyRSSLENXPMRKFNB-UHFFFAOYSA-N
MW560.99 g/mol
LogP5.09
Rot. Bonds6

About 2-chloro-N-[2-(8-fluoro-5-methyl-4-oxo-3H-quinazolin-2-yl)-2-(3-fluorophenyl)ethyl]-4-(1-methyl-6-oxo-3-pyridinyl)benzamide

2-chloro-N-[2-(8-fluoro-5-methyl-4-oxo-3H-quinazolin-2-yl)-2-(3-fluorophenyl)ethyl]-4-(1-methyl-6-oxo-3-pyridinyl)benzamide (PubChem CID 137304246) has the molecular formula C30H23ClF2N4O3 and a molecular weight of 560.99 g/mol. Its IUPAC name is 2-chloro-N-[2-(8-fluoro-5-methyl-4-oxo-3H-quinazolin-2-yl)-2-(3-fluorophenyl)ethyl]-4-(1-methyl-6-oxo-3-pyridinyl)benzamide.

Molecular Properties

Compound Name2-chloro-N-[2-(8-fluoro-5-methyl-4-oxo-3H-quinazolin-2-yl)-2-(3-fluorophenyl)ethyl]-4-(1-methyl-6-oxo-3-pyridinyl)benzamide
PubChem CID137304246
Molecular FormulaC30H23ClF2N4O3
Molecular Weight560.99 g/mol
Exact Mass560.14
IUPAC Name2-chloro-N-[2-(8-fluoro-5-methyl-4-oxo-3H-quinazolin-2-yl)-2-(3-fluorophenyl)ethyl]-4-(1-methyl-6-oxo-3-pyridinyl)benzamide
SMILESCc1ccc(F)c2nc(C(CNC(=O)c3ccc(-c4ccc(=O)n(C)c4)cc3Cl)c3cccc(F)c3)[nH]c(=O)c12
InChIInChI=1S/C30H23ClF2N4O3/c1-16-6-10-24(33)27-26(16)30(40)36-28(35-27)22(18-4-3-5-20(32)12-18)14-34-29(39)21-9-7-17(13-23(21)31)19-8-11-25(38)37(2)15-19/h3-13,15,22H,14H2,1-2H3,(H,34,39)(H,35,36,40)
InChIKeyRSSLENXPMRKFNB-UHFFFAOYSA-N
XLogP5.09
TPSA96.85 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500560.99
LogP ≤ 55.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-chloro-N-[(2R)-2-(8-fluoro-5-methyl-4-oxo-3H-quinazolin-2-yl)-2-(3-fluorophenyl)ethyl]-4-[4-(2-hydroxyethyl)imidazol-1-yl]benzamide
CID 137127672
2-[2-amino-1-(3-fluorophenyl)ethyl]-8-fluoro-5-methyl-3H-quinazolin-4-one
CID 137304248
1-[3-chloro-4-[[2-(5-chloro-8-fluoro-4-oxo-3H-quinazolin-2-yl)-2-(3-fluorophenyl)ethyl]carbamoyl]phenyl]benzimidazole-5-carboxylic acid
CID 137108858
2-chloro-N-[(2R)-2-(6-chloro-4-methyl-1H-benzimidazol-2-yl)-2-(3-fluorophenyl)ethyl]-4-(3-methyl-1,2,4-triazol-4-yl)benzamide
CID 121399195
2-chloro-N-[2-(5,6-dimethyl-1H-benzimidazol-2-yl)-2-(3-fluorophenyl)ethyl]-4-(1,2,4-triazol-4-yl)benzamide
CID 121407206
2,6-dichloro-N-[(2R)-2-(6-chloro-4-methyl-1H-benzimidazol-2-yl)-2-(3-fluorophenyl)ethyl]-4-(3-methyl-1,2,4-triazol-1-yl)benzamide
CID 122192990
2-chloro-N-[(2R)-2-(5,8-dichloro-4-oxo-3H-quinazolin-2-yl)-2-phenylethyl]-4-(dimethanimidoylamino)benzamide
CID 145098010
2-chloro-N-[(2S)-2-(5,6-dimethyl-1H-benzimidazol-2-yl)-2-phenylethyl]-4-(1,2,4-triazol-4-yl)benzamide
CID 118736139
2-chloro-N-[(2R)-2-(5,6-dimethyl-1H-benzimidazol-2-yl)-2-phenylethyl]-4-(tetrazol-1-yl)benzamide
CID 121399226
2-chloro-N-[2-(6-methyl-1H-benzimidazol-2-yl)-2-phenylethyl]-4-(1,2,4-triazol-4-yl)benzamide
CID 121407231
2,6-dichloro-N-[(2R)-2-(3-fluorophenyl)-2-(6-methoxy-1H-benzimidazol-2-yl)ethyl]-4-(3-methyl-1,2,4-triazol-1-yl)benzamide
CID 121399253
2,6-dichloro-N-[(2R)-2-(3-fluorophenyl)-2-(2-methyl-3H-benzimidazol-5-yl)ethyl]-4-(3-methyl-1,2,4-triazol-1-yl)benzamide
CID 121399281

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-[2-(8-fluoro-5-methyl-4-oxo-3H-quinazolin-2-yl)-2-(3-fluorophenyl)ethyl]-4-(1-methyl-6-oxo-3-pyridinyl)benzamide?
The IUPAC name of 2-chloro-N-[2-(8-fluoro-5-methyl-4-oxo-3H-quinazolin-2-yl)-2-(3-fluorophenyl)ethyl]-4-(1-methyl-6-oxo-3-pyridinyl)benzamide (CID 137304246) is 2-chloro-N-[2-(8-fluoro-5-methyl-4-oxo-3H-quinazolin-2-yl)-2-(3-fluorophenyl)ethyl]-4-(1-methyl-6-oxo-3-pyridinyl)benzamide.
What is the SMILES notation for 2-chloro-N-[2-(8-fluoro-5-methyl-4-oxo-3H-quinazolin-2-yl)-2-(3-fluorophenyl)ethyl]-4-(1-methyl-6-oxo-3-pyridinyl)benzamide?
The canonical SMILES for 2-chloro-N-[2-(8-fluoro-5-methyl-4-oxo-3H-quinazolin-2-yl)-2-(3-fluorophenyl)ethyl]-4-(1-methyl-6-oxo-3-pyridinyl)benzamide is Cc1ccc(F)c2nc(C(CNC(=O)c3ccc(-c4ccc(=O)n(C)c4)cc3Cl)c3cccc(F)c3)[nH]c(=O)c12.
What is the InChIKey of 2-chloro-N-[2-(8-fluoro-5-methyl-4-oxo-3H-quinazolin-2-yl)-2-(3-fluorophenyl)ethyl]-4-(1-methyl-6-oxo-3-pyridinyl)benzamide?
The InChIKey is RSSLENXPMRKFNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H23ClF2N4O3/c1-16-6-10-24(33)27-26(16)30(40)36-28(35-27)22(18-4-3-5-20(32)12-18)14-34-29(39)21-9-7-17(13-23(21)31)19-8-11-25(38)37(2)15-19/h3-13,15,22H,14H2,1-2H3,(H,34,39)(H,35,36,40).
What are the key properties of 2-chloro-N-[2-(8-fluoro-5-methyl-4-oxo-3H-quinazolin-2-yl)-2-(3-fluorophenyl)ethyl]-4-(1-methyl-6-oxo-3-pyridinyl)benzamide?
2-chloro-N-[2-(8-fluoro-5-methyl-4-oxo-3H-quinazolin-2-yl)-2-(3-fluorophenyl)ethyl]-4-(1-methyl-6-oxo-3-pyridinyl)benzamide has a molecular weight of 560.99 g/mol, XLogP of 5.09, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-[2-(8-fluoro-5-methyl-4-oxo-3H-quinazolin-2-yl)-2-(3-fluorophenyl)ethyl]-4-(1-methyl-6-oxo-3-pyridinyl)benzamide is sourced from PubChem (CID 137304246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).