N-[2-hydroxy-4-(2-pyridin-2-yl-4,5-dihydro-1H-imidazo[4,5-d][1]benzazepine-6-carbonyl)phenyl]-2-phenylbenzamide

C36H27N5O3 — CID 135415884

IUPACN-[2-hydroxy-4-(2-pyridin-2-yl-4,5-dihydro-1H-imidazo[4,5-d][1]benzazepine-6-carbonyl)phenyl]-2-phenylbenzamide
SMILESO=C(Nc1ccc(C(=O)N2CCc3nc(-c4ccccn4)[nH]c3-c3ccccc32)cc1O)c1ccccc1-c1ccccc1
InChIInChI=1S/C36H27N5O3/c42-32-22-24(17-18-28(32)39-35(43)26-13-5-4-12-25(26)23-10-2-1-3-11-23)36(44)41-21-19-29-33(27-14-6-7-16-31(27)41)40-34(38-29)30-15-8-9-20-37-30/h1-18,20,22,42H,19,21H2,(H,38,40)(H,39,43)
InChIKeyHHFOLVCUJCBTIF-UHFFFAOYSA-N
MW577.64 g/mol
LogP6.97
Rot. Bonds5

About N-[2-hydroxy-4-(2-pyridin-2-yl-4,5-dihydro-1H-imidazo[4,5-d][1]benzazepine-6-carbonyl)phenyl]-2-phenylbenzamide

N-[2-hydroxy-4-(2-pyridin-2-yl-4,5-dihydro-1H-imidazo[4,5-d][1]benzazepine-6-carbonyl)phenyl]-2-phenylbenzamide (PubChem CID 135415884) has the molecular formula C36H27N5O3 and a molecular weight of 577.64 g/mol. Its IUPAC name is N-[2-hydroxy-4-(2-pyridin-2-yl-4,5-dihydro-1H-imidazo[4,5-d][1]benzazepine-6-carbonyl)phenyl]-2-phenylbenzamide.

Molecular Properties

Compound NameN-[2-hydroxy-4-(2-pyridin-2-yl-4,5-dihydro-1H-imidazo[4,5-d][1]benzazepine-6-carbonyl)phenyl]-2-phenylbenzamide
PubChem CID135415884
Molecular FormulaC36H27N5O3
Molecular Weight577.64 g/mol
Exact Mass577.21
IUPAC NameN-[2-hydroxy-4-(2-pyridin-2-yl-4,5-dihydro-1H-imidazo[4,5-d][1]benzazepine-6-carbonyl)phenyl]-2-phenylbenzamide
SMILESO=C(Nc1ccc(C(=O)N2CCc3nc(-c4ccccn4)[nH]c3-c3ccccc32)cc1O)c1ccccc1-c1ccccc1
InChIInChI=1S/C36H27N5O3/c42-32-22-24(17-18-28(32)39-35(43)26-13-5-4-12-25(26)23-10-2-1-3-11-23)36(44)41-21-19-29-33(27-14-6-7-16-31(27)41)40-34(38-29)30-15-8-9-20-37-30/h1-18,20,22,42H,19,21H2,(H,38,40)(H,39,43)
InChIKeyHHFOLVCUJCBTIF-UHFFFAOYSA-N
XLogP6.97
TPSA111.21 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500577.64
LogP ≤ 56.97
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[2-hydroxy-4-(2-pyridin-2-yl-4,5-dihydro-1H-imidazo[4,5-d][1]benzazepine-6-carbonyl)phenyl]-2-phenylbenzamide?
The IUPAC name of N-[2-hydroxy-4-(2-pyridin-2-yl-4,5-dihydro-1H-imidazo[4,5-d][1]benzazepine-6-carbonyl)phenyl]-2-phenylbenzamide (CID 135415884) is N-[2-hydroxy-4-(2-pyridin-2-yl-4,5-dihydro-1H-imidazo[4,5-d][1]benzazepine-6-carbonyl)phenyl]-2-phenylbenzamide.
What is the SMILES notation for N-[2-hydroxy-4-(2-pyridin-2-yl-4,5-dihydro-1H-imidazo[4,5-d][1]benzazepine-6-carbonyl)phenyl]-2-phenylbenzamide?
The canonical SMILES for N-[2-hydroxy-4-(2-pyridin-2-yl-4,5-dihydro-1H-imidazo[4,5-d][1]benzazepine-6-carbonyl)phenyl]-2-phenylbenzamide is O=C(Nc1ccc(C(=O)N2CCc3nc(-c4ccccn4)[nH]c3-c3ccccc32)cc1O)c1ccccc1-c1ccccc1.
What is the InChIKey of N-[2-hydroxy-4-(2-pyridin-2-yl-4,5-dihydro-1H-imidazo[4,5-d][1]benzazepine-6-carbonyl)phenyl]-2-phenylbenzamide?
The InChIKey is HHFOLVCUJCBTIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H27N5O3/c42-32-22-24(17-18-28(32)39-35(43)26-13-5-4-12-25(26)23-10-2-1-3-11-23)36(44)41-21-19-29-33(27-14-6-7-16-31(27)41)40-34(38-29)30-15-8-9-20-37-30/h1-18,20,22,42H,19,21H2,(H,38,40)(H,39,43).
What are the key properties of N-[2-hydroxy-4-(2-pyridin-2-yl-4,5-dihydro-1H-imidazo[4,5-d][1]benzazepine-6-carbonyl)phenyl]-2-phenylbenzamide?
N-[2-hydroxy-4-(2-pyridin-2-yl-4,5-dihydro-1H-imidazo[4,5-d][1]benzazepine-6-carbonyl)phenyl]-2-phenylbenzamide has a molecular weight of 577.64 g/mol, XLogP of 6.97, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-hydroxy-4-(2-pyridin-2-yl-4,5-dihydro-1H-imidazo[4,5-d][1]benzazepine-6-carbonyl)phenyl]-2-phenylbenzamide is sourced from PubChem (CID 135415884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).