[7-(2-methyl-3H-benzimidazol-5-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-(1-methyl-5-phenylpyrrol-2-yl)methanone

C29H26N4O2 — CID 59605090

IUPAC[7-(2-methyl-3H-benzimidazol-5-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-(1-methyl-5-phenylpyrrol-2-yl)methanone
SMILESCc1nc2ccc(-c3ccc4c(c3)CN(C(=O)c3ccc(-c5ccccc5)n3C)CCO4)cc2[nH]1
InChIInChI=1S/C29H26N4O2/c1-19-30-24-10-8-22(17-25(24)31-19)21-9-13-28-23(16-21)18-33(14-15-35-28)29(34)27-12-11-26(32(27)2)20-6-4-3-5-7-20/h3-13,16-17H,14-15,18H2,1-2H3,(H,30,31)
InChIKeyBHFOWYCIBBHIQD-UHFFFAOYSA-N
MW462.55 g/mol
LogP5.58
Rot. Bonds3

About [7-(2-methyl-3H-benzimidazol-5-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-(1-methyl-5-phenylpyrrol-2-yl)methanone

[7-(2-methyl-3H-benzimidazol-5-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-(1-methyl-5-phenylpyrrol-2-yl)methanone (PubChem CID 59605090) has the molecular formula C29H26N4O2 and a molecular weight of 462.55 g/mol. Its IUPAC name is [7-(2-methyl-3H-benzimidazol-5-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-(1-methyl-5-phenylpyrrol-2-yl)methanone.

Molecular Properties

Compound Name[7-(2-methyl-3H-benzimidazol-5-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-(1-methyl-5-phenylpyrrol-2-yl)methanone
PubChem CID59605090
Molecular FormulaC29H26N4O2
Molecular Weight462.55 g/mol
Exact Mass462.21
IUPAC Name[7-(2-methyl-3H-benzimidazol-5-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-(1-methyl-5-phenylpyrrol-2-yl)methanone
SMILESCc1nc2ccc(-c3ccc4c(c3)CN(C(=O)c3ccc(-c5ccccc5)n3C)CCO4)cc2[nH]1
InChIInChI=1S/C29H26N4O2/c1-19-30-24-10-8-22(17-25(24)31-19)21-9-13-28-23(16-21)18-33(14-15-35-28)29(34)27-12-11-26(32(27)2)20-6-4-3-5-7-20/h3-13,16-17H,14-15,18H2,1-2H3,(H,30,31)
InChIKeyBHFOWYCIBBHIQD-UHFFFAOYSA-N
XLogP5.58
TPSA63.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500462.55
LogP ≤ 55.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

Mchb-1
CID 44561533
N-(1H-benzimidazol-2-yl)-3-[[(4R,5S,6S,7R)-3-[[3-(1H-benzimidazol-2-ylcarbamoyl)phenyl]methyl]-5,6-dihydroxy-4,7-bis[(4-methoxyphenyl)methyl]-2-oxo-1,3-diazepan-1-yl]methyl]benzamide
CID 473093
2,2,2-trifluoro-1-[4-[7-(2-methyl-3H-benzimidazol-5-yl)-3,5-dihydro-2H-1,4-benzoxazepine-4-carbonyl]phenyl]ethanone
CID 46940004
N-(1H-benzimidazol-2-yl)-3-[[(4R,5S,6S,7R)-3-[[3-(1H-benzimidazol-2-ylcarbamoyl)phenyl]methyl]-4,7-bis[(4-benzyloxyphenyl)methyl]-5,6-dihydroxy-2-oxo-1,3-diazepan-1-yl]methyl]benzamide
CID 16130392
3-{[4-(1H-1,3-Benzodiazol-2-YL)phenyl]amino}-2-[(furan-2-YL)methyl]-2,3-dihydro-1H-isoindol-1-one
CID 5307482
(2S)-2-[[1-cyclohexyl-2-(3-furyl)benzimidazole-5-carbonyl]amino]-3-(4-hydroxyphenyl)propanoic acid
CID 490759
Fgi-103
CID 5477931
2-[4-(3-Diethylcarbamoyl-phenoxy)-phenyl]-1H-benzoimidazole-5-carboxylic acid amide
CID 10274172
{[2-(4-Carbamimidoyl-phenoxymethyl)-1-methyl-1H-benzoimidazole-5-carbonyl]-phenyl-amino}-acetic acid
CID 10917479
2-(4-(2-(1-acetylpiperidin-2-yl)ethoxy)phenyl)-1H-benzo[d]imidazole-5-carboxamide
CID 11495159
2-(4-((1-benzoylpiperidin-4-yl)methoxy)phenyl)-1H-benzo[d]imidazole-5-carboxamide
CID 11496192
2-(4-(2-(1-benzoylpiperidin-2-yl)ethoxy)phenyl)-1H-benzo[d]imidazole-5-carboxamide
CID 11503709

Frequently Asked Questions

What is the IUPAC name of [7-(2-methyl-3H-benzimidazol-5-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-(1-methyl-5-phenylpyrrol-2-yl)methanone?
The IUPAC name of [7-(2-methyl-3H-benzimidazol-5-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-(1-methyl-5-phenylpyrrol-2-yl)methanone (CID 59605090) is [7-(2-methyl-3H-benzimidazol-5-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-(1-methyl-5-phenylpyrrol-2-yl)methanone.
What is the SMILES notation for [7-(2-methyl-3H-benzimidazol-5-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-(1-methyl-5-phenylpyrrol-2-yl)methanone?
The canonical SMILES for [7-(2-methyl-3H-benzimidazol-5-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-(1-methyl-5-phenylpyrrol-2-yl)methanone is Cc1nc2ccc(-c3ccc4c(c3)CN(C(=O)c3ccc(-c5ccccc5)n3C)CCO4)cc2[nH]1.
What is the InChIKey of [7-(2-methyl-3H-benzimidazol-5-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-(1-methyl-5-phenylpyrrol-2-yl)methanone?
The InChIKey is BHFOWYCIBBHIQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H26N4O2/c1-19-30-24-10-8-22(17-25(24)31-19)21-9-13-28-23(16-21)18-33(14-15-35-28)29(34)27-12-11-26(32(27)2)20-6-4-3-5-7-20/h3-13,16-17H,14-15,18H2,1-2H3,(H,30,31).
What are the key properties of [7-(2-methyl-3H-benzimidazol-5-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-(1-methyl-5-phenylpyrrol-2-yl)methanone?
[7-(2-methyl-3H-benzimidazol-5-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-(1-methyl-5-phenylpyrrol-2-yl)methanone has a molecular weight of 462.55 g/mol, XLogP of 5.58, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [7-(2-methyl-3H-benzimidazol-5-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-(1-methyl-5-phenylpyrrol-2-yl)methanone is sourced from PubChem (CID 59605090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).