N-[4-(benzimidazol-1-yl)phenyl]-1-oxo-2H-isoquinoline-3-carboxamide

C23H16N4O2 — CID 78803456

IUPACN-[4-(benzimidazol-1-yl)phenyl]-1-oxo-2H-isoquinoline-3-carboxamide
SMILESO=C(Nc1ccc(-n2cnc3ccccc32)cc1)c1cc2ccccc2c(=O)[nH]1
InChIInChI=1S/C23H16N4O2/c28-22-18-6-2-1-5-15(18)13-20(26-22)23(29)25-16-9-11-17(12-10-16)27-14-24-19-7-3-4-8-21(19)27/h1-14H,(H,25,29)(H,26,28)
InChIKeyMZKIFKOFCCULMK-UHFFFAOYSA-N
MW380.41 g/mol
LogP4.12
Rot. Bonds3

About N-[4-(benzimidazol-1-yl)phenyl]-1-oxo-2H-isoquinoline-3-carboxamide

N-[4-(benzimidazol-1-yl)phenyl]-1-oxo-2H-isoquinoline-3-carboxamide (PubChem CID 78803456) has the molecular formula C23H16N4O2 and a molecular weight of 380.41 g/mol. Its IUPAC name is N-[4-(benzimidazol-1-yl)phenyl]-1-oxo-2H-isoquinoline-3-carboxamide.

Molecular Properties

Compound NameN-[4-(benzimidazol-1-yl)phenyl]-1-oxo-2H-isoquinoline-3-carboxamide
PubChem CID78803456
Molecular FormulaC23H16N4O2
Molecular Weight380.41 g/mol
Exact Mass380.13
IUPAC NameN-[4-(benzimidazol-1-yl)phenyl]-1-oxo-2H-isoquinoline-3-carboxamide
SMILESO=C(Nc1ccc(-n2cnc3ccccc32)cc1)c1cc2ccccc2c(=O)[nH]1
InChIInChI=1S/C23H16N4O2/c28-22-18-6-2-1-5-15(18)13-20(26-22)23(29)25-16-9-11-17(12-10-16)27-14-24-19-7-3-4-8-21(19)27/h1-14H,(H,25,29)(H,26,28)
InChIKeyMZKIFKOFCCULMK-UHFFFAOYSA-N
XLogP4.12
TPSA79.78 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.41
LogP ≤ 54.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-(4-morpholin-4-ylphenyl)-1-oxo-2H-isoquinoline-3-carboxamide
CID 58543334
N-(4-tert-butylphenyl)-1-oxo-2H-isoquinoline-3-carboxamide
CID 40671457
N-[4-(benzimidazol-1-yl)phenyl]-2-bromobenzamide
CID 46688452
N-[4-(benzimidazol-1-yl)phenyl]butanamide
CID 17479709
1-oxo-N-[4-(2H-tetrazol-5-yl)phenyl]-2H-isoquinoline-3-carboxamide
CID 155946239
N-[4-(benzimidazol-1-yl)phenyl]-1-methyl-6-oxopyridazine-3-carboxamide
CID 17487112
4-(acetamidomethyl)-N-[4-(benzimidazol-1-yl)phenyl]benzamide
CID 39964592
4-[[4-(benzimidazol-1-yl)benzoyl]amino]-N-propylbenzamide
CID 55948136
N-[4-(benzimidazol-1-yl)phenyl]-7,7-dimethyl-2,5-dioxo-6,8-dihydro-1H-quinoline-3-carboxamide
CID 56560006
N-[4-(benzimidazol-1-yl)phenyl]-3-benzyl-4-oxophthalazine-1-carboxamide
CID 55375447
1-oxo-N'-quinoxalin-2-yl-2H-isoquinoline-3-carbohydrazide
CID 166216308
N-[4-(benzimidazol-1-yl)phenyl]-2-methoxybenzamide
CID 46692672

Frequently Asked Questions

What is the IUPAC name of N-[4-(benzimidazol-1-yl)phenyl]-1-oxo-2H-isoquinoline-3-carboxamide?
The IUPAC name of N-[4-(benzimidazol-1-yl)phenyl]-1-oxo-2H-isoquinoline-3-carboxamide (CID 78803456) is N-[4-(benzimidazol-1-yl)phenyl]-1-oxo-2H-isoquinoline-3-carboxamide.
What is the SMILES notation for N-[4-(benzimidazol-1-yl)phenyl]-1-oxo-2H-isoquinoline-3-carboxamide?
The canonical SMILES for N-[4-(benzimidazol-1-yl)phenyl]-1-oxo-2H-isoquinoline-3-carboxamide is O=C(Nc1ccc(-n2cnc3ccccc32)cc1)c1cc2ccccc2c(=O)[nH]1.
What is the InChIKey of N-[4-(benzimidazol-1-yl)phenyl]-1-oxo-2H-isoquinoline-3-carboxamide?
The InChIKey is MZKIFKOFCCULMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H16N4O2/c28-22-18-6-2-1-5-15(18)13-20(26-22)23(29)25-16-9-11-17(12-10-16)27-14-24-19-7-3-4-8-21(19)27/h1-14H,(H,25,29)(H,26,28).
What are the key properties of N-[4-(benzimidazol-1-yl)phenyl]-1-oxo-2H-isoquinoline-3-carboxamide?
N-[4-(benzimidazol-1-yl)phenyl]-1-oxo-2H-isoquinoline-3-carboxamide has a molecular weight of 380.41 g/mol, XLogP of 4.12, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(benzimidazol-1-yl)phenyl]-1-oxo-2H-isoquinoline-3-carboxamide is sourced from PubChem (CID 78803456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).