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

C31H19Cl2F2N5O4 — CID 137108858

IUPAC1-[3-chloro-4-[[2-(5-chloro-8-fluoro-4-oxo-3H-quinazolin-2-yl)-2-(3-fluorophenyl)ethyl]carbamoyl]phenyl]benzimidazole-5-carboxylic acid
SMILESO=C(O)c1ccc2c(c1)ncn2-c1ccc(C(=O)NCC(c2cccc(F)c2)c2nc3c(F)ccc(Cl)c3c(=O)[nH]2)c(Cl)c1
InChIInChI=1S/C31H19Cl2F2N5O4/c32-21-7-8-23(35)27-26(21)30(42)39-28(38-27)20(15-2-1-3-17(34)10-15)13-36-29(41)19-6-5-18(12-22(19)33)40-14-37-24-11-16(31(43)44)4-9-25(24)40/h1-12,14,20H,13H2,(H,36,41)(H,43,44)(H,38,39,42)
InChIKeyAYOZAZVEQJVXBS-UHFFFAOYSA-N
MW634.43 g/mol
LogP6.11
Rot. Bonds7

About 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

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 (PubChem CID 137108858) has the molecular formula C31H19Cl2F2N5O4 and a molecular weight of 634.43 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name1-[3-chloro-4-[[2-(5-chloro-8-fluoro-4-oxo-3H-quinazolin-2-yl)-2-(3-fluorophenyl)ethyl]carbamoyl]phenyl]benzimidazole-5-carboxylic acid
PubChem CID137108858
Molecular FormulaC31H19Cl2F2N5O4
Molecular Weight634.43 g/mol
Exact Mass633.08
IUPAC Name1-[3-chloro-4-[[2-(5-chloro-8-fluoro-4-oxo-3H-quinazolin-2-yl)-2-(3-fluorophenyl)ethyl]carbamoyl]phenyl]benzimidazole-5-carboxylic acid
SMILESO=C(O)c1ccc2c(c1)ncn2-c1ccc(C(=O)NCC(c2cccc(F)c2)c2nc3c(F)ccc(Cl)c3c(=O)[nH]2)c(Cl)c1
InChIInChI=1S/C31H19Cl2F2N5O4/c32-21-7-8-23(35)27-26(21)30(42)39-28(38-27)20(15-2-1-3-17(34)10-15)13-36-29(41)19-6-5-18(12-22(19)33)40-14-37-24-11-16(31(43)44)4-9-25(24)40/h1-12,14,20H,13H2,(H,36,41)(H,43,44)(H,38,39,42)
InChIKeyAYOZAZVEQJVXBS-UHFFFAOYSA-N
XLogP6.11
TPSA129.97 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500634.43
LogP ≤ 56.11
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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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-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
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-chloro-N-[(2R)-2-(5,8-dichloro-4-oxo-3H-quinazolin-2-yl)-2-phenylethyl]-4-(dimethanimidoylamino)benzamide
CID 145098010
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
1-(3-chloro-5-fluorophenyl)benzimidazole-5-carboxylic acid
CID 107368788
2-chloro-N-[2-(6-methyl-1H-benzimidazol-2-yl)-2-phenylethyl]-4-(1,2,4-triazol-4-yl)benzamide
CID 121407231
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
1-(3-fluorophenyl)-N-propylbenzimidazole-5-carboxamide
CID 3447663
2-[2-amino-1-(3-fluorophenyl)ethyl]-8-fluoro-5-methyl-3H-quinazolin-4-one
CID 137304248

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is O=C(O)c1ccc2c(c1)ncn2-c1ccc(C(=O)NCC(c2cccc(F)c2)c2nc3c(F)ccc(Cl)c3c(=O)[nH]2)c(Cl)c1.
What is the InChIKey of 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?
The InChIKey is AYOZAZVEQJVXBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H19Cl2F2N5O4/c32-21-7-8-23(35)27-26(21)30(42)39-28(38-27)20(15-2-1-3-17(34)10-15)13-36-29(41)19-6-5-18(12-22(19)33)40-14-37-24-11-16(31(43)44)4-9-25(24)40/h1-12,14,20H,13H2,(H,36,41)(H,43,44)(H,38,39,42).
What are the key properties of 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?
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 has a molecular weight of 634.43 g/mol, XLogP of 6.11, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 137108858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).