3-(3-fluorophenyl)-6-methyl-7-oxo-2-(3-pyridin-4-ylphenyl)-5,5a,6,9a-tetrahydro-4H-benzo[e]benzimidazole-8-carboxamide

C30H25FN4O2 — CID 153375658

IUPAC3-(3-fluorophenyl)-6-methyl-7-oxo-2-(3-pyridin-4-ylphenyl)-5,5a,6,9a-tetrahydro-4H-benzo[e]benzimidazole-8-carboxamide
SMILESCC1C(=O)C(C(N)=O)=CC2c3nc(-c4cccc(-c5ccncc5)c4)n(-c4cccc(F)c4)c3CCC12
InChIInChI=1S/C30H25FN4O2/c1-17-23-8-9-26-27(24(23)16-25(28(17)36)29(32)37)34-30(35(26)22-7-3-6-21(31)15-22)20-5-2-4-19(14-20)18-10-12-33-13-11-18/h2-7,10-17,23-24H,8-9H2,1H3,(H2,32,37)
InChIKeyIAPJCLWRIQEEAO-UHFFFAOYSA-N
MW492.55 g/mol
LogP5.02
Rot. Bonds4

About 3-(3-fluorophenyl)-6-methyl-7-oxo-2-(3-pyridin-4-ylphenyl)-5,5a,6,9a-tetrahydro-4H-benzo[e]benzimidazole-8-carboxamide

3-(3-fluorophenyl)-6-methyl-7-oxo-2-(3-pyridin-4-ylphenyl)-5,5a,6,9a-tetrahydro-4H-benzo[e]benzimidazole-8-carboxamide (PubChem CID 153375658) has the molecular formula C30H25FN4O2 and a molecular weight of 492.55 g/mol. Its IUPAC name is 3-(3-fluorophenyl)-6-methyl-7-oxo-2-(3-pyridin-4-ylphenyl)-5,5a,6,9a-tetrahydro-4H-benzo[e]benzimidazole-8-carboxamide.

Molecular Properties

Compound Name3-(3-fluorophenyl)-6-methyl-7-oxo-2-(3-pyridin-4-ylphenyl)-5,5a,6,9a-tetrahydro-4H-benzo[e]benzimidazole-8-carboxamide
PubChem CID153375658
Molecular FormulaC30H25FN4O2
Molecular Weight492.55 g/mol
Exact Mass492.20
IUPAC Name3-(3-fluorophenyl)-6-methyl-7-oxo-2-(3-pyridin-4-ylphenyl)-5,5a,6,9a-tetrahydro-4H-benzo[e]benzimidazole-8-carboxamide
SMILESCC1C(=O)C(C(N)=O)=CC2c3nc(-c4cccc(-c5ccncc5)c4)n(-c4cccc(F)c4)c3CCC12
InChIInChI=1S/C30H25FN4O2/c1-17-23-8-9-26-27(24(23)16-25(28(17)36)29(32)37)34-30(35(26)22-7-3-6-21(31)15-22)20-5-2-4-19(14-20)18-10-12-33-13-11-18/h2-7,10-17,23-24H,8-9H2,1H3,(H2,32,37)
InChIKeyIAPJCLWRIQEEAO-UHFFFAOYSA-N
XLogP5.02
TPSA90.87 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500492.55
LogP ≤ 55.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

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Related Compounds

N-[3-(2-acetamidoimidazo[1,2-a]pyridin-6-yl)-4-methylphenyl]-3-(trifluoromethyl)benzamide
CID 56929808
3-fluoranyl-~{N}-[1-(2-methyl-2-oxidanyl-propyl)benzimidazol-2-yl]-5-pyridin-3-yl-benzamide
CID 139593668
7,8-Difluoro-4-((2-(3-methylpyridin-4-yl)-1H-benzo[d]imidazol-1-yl)methyl)quinolin-2(1H)-one
CID 24785968
4-[6-[(4-fluoro-N-methylanilino)methyl]imidazo[1,2-a]pyrazin-3-yl]benzamide
CID 90157287
(6aR,7R,10aS)-4-(4-fluorophenyl)-7,10a-dimethyl-2-(2-methyl-4-pyridinyl)-8-oxo-5,6,6a,7-tetrahydrobenzo[h]quinazoline-9-carboxamide
CID 135131803
2-Fluoro-4-[3-[1-(7-methylquinolin-6-yl)ethyl]imidazo[4,5-b]pyrazin-5-yl]benzamide
CID 141370263
1-[4-[1-(4-Fluorophenyl)-2-methylimidazo[4,5-c]quinolin-8-yl]phenyl]ethanone
CID 168270837
4-[1-(4-fluorophenyl)-2-methylimidazo[4,5-c]quinolin-8-yl]-N-methylbenzamide
CID 168297765
US10513523, Example 109
CID 122655876
N-[4-[3-(6-fluoro-1H-benzimidazol-2-yl)phenyl]phenyl]-3-pyridin-3-ylpropanamide
CID 44523591
N-(2,6-difluorophenyl)-3-(3-(2-(3-(3-(dimethylamino)propoxy)phenylamino)pyrimidin-4-yl)imidazo[1,2-a]pyridin-2-yl)benzamide
CID 44571763
3-(3-(2-aminopyrimidin-4-yl)imidazo[1,2-a]pyridin-2-yl)-N-(2,6-difluorophenyl)benzamide
CID 44571766

Frequently Asked Questions

What is the IUPAC name of 3-(3-fluorophenyl)-6-methyl-7-oxo-2-(3-pyridin-4-ylphenyl)-5,5a,6,9a-tetrahydro-4H-benzo[e]benzimidazole-8-carboxamide?
The IUPAC name of 3-(3-fluorophenyl)-6-methyl-7-oxo-2-(3-pyridin-4-ylphenyl)-5,5a,6,9a-tetrahydro-4H-benzo[e]benzimidazole-8-carboxamide (CID 153375658) is 3-(3-fluorophenyl)-6-methyl-7-oxo-2-(3-pyridin-4-ylphenyl)-5,5a,6,9a-tetrahydro-4H-benzo[e]benzimidazole-8-carboxamide.
What is the SMILES notation for 3-(3-fluorophenyl)-6-methyl-7-oxo-2-(3-pyridin-4-ylphenyl)-5,5a,6,9a-tetrahydro-4H-benzo[e]benzimidazole-8-carboxamide?
The canonical SMILES for 3-(3-fluorophenyl)-6-methyl-7-oxo-2-(3-pyridin-4-ylphenyl)-5,5a,6,9a-tetrahydro-4H-benzo[e]benzimidazole-8-carboxamide is CC1C(=O)C(C(N)=O)=CC2c3nc(-c4cccc(-c5ccncc5)c4)n(-c4cccc(F)c4)c3CCC12.
What is the InChIKey of 3-(3-fluorophenyl)-6-methyl-7-oxo-2-(3-pyridin-4-ylphenyl)-5,5a,6,9a-tetrahydro-4H-benzo[e]benzimidazole-8-carboxamide?
The InChIKey is IAPJCLWRIQEEAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H25FN4O2/c1-17-23-8-9-26-27(24(23)16-25(28(17)36)29(32)37)34-30(35(26)22-7-3-6-21(31)15-22)20-5-2-4-19(14-20)18-10-12-33-13-11-18/h2-7,10-17,23-24H,8-9H2,1H3,(H2,32,37).
What are the key properties of 3-(3-fluorophenyl)-6-methyl-7-oxo-2-(3-pyridin-4-ylphenyl)-5,5a,6,9a-tetrahydro-4H-benzo[e]benzimidazole-8-carboxamide?
3-(3-fluorophenyl)-6-methyl-7-oxo-2-(3-pyridin-4-ylphenyl)-5,5a,6,9a-tetrahydro-4H-benzo[e]benzimidazole-8-carboxamide has a molecular weight of 492.55 g/mol, XLogP of 5.02, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-fluorophenyl)-6-methyl-7-oxo-2-(3-pyridin-4-ylphenyl)-5,5a,6,9a-tetrahydro-4H-benzo[e]benzimidazole-8-carboxamide is sourced from PubChem (CID 153375658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).