N-(1H-benzimidazol-2-ylmethyl)-13-cyclohexyl-6,7-dihydroindolo[1,2-d][1,4]benzoxazepine-10-carboxamide

C31H30N4O2 — CID 23152929

IUPACN-(1H-benzimidazol-2-ylmethyl)-13-cyclohexyl-6,7-dihydroindolo[1,2-d][1,4]benzoxazepine-10-carboxamide
SMILESO=C(NCc1nc2ccccc2[nH]1)c1ccc2c(C3CCCCC3)c3n(c2c1)CCOc1ccccc1-3
InChIInChI=1S/C31H30N4O2/c36-31(32-19-28-33-24-11-5-6-12-25(24)34-28)21-14-15-22-26(18-21)35-16-17-37-27-13-7-4-10-23(27)30(35)29(22)20-8-2-1-3-9-20/h4-7,10-15,18,20H,1-3,8-9,16-17,19H2,(H,32,36)(H,33,34)
InChIKeyBDQWBCNKGGDDTQ-UHFFFAOYSA-N
MW490.61 g/mol
LogP6.55
Rot. Bonds4

About N-(1H-benzimidazol-2-ylmethyl)-13-cyclohexyl-6,7-dihydroindolo[1,2-d][1,4]benzoxazepine-10-carboxamide

N-(1H-benzimidazol-2-ylmethyl)-13-cyclohexyl-6,7-dihydroindolo[1,2-d][1,4]benzoxazepine-10-carboxamide (PubChem CID 23152929) has the molecular formula C31H30N4O2 and a molecular weight of 490.61 g/mol. Its IUPAC name is N-(1H-benzimidazol-2-ylmethyl)-13-cyclohexyl-6,7-dihydroindolo[1,2-d][1,4]benzoxazepine-10-carboxamide.

Molecular Properties

Compound NameN-(1H-benzimidazol-2-ylmethyl)-13-cyclohexyl-6,7-dihydroindolo[1,2-d][1,4]benzoxazepine-10-carboxamide
PubChem CID23152929
Molecular FormulaC31H30N4O2
Molecular Weight490.61 g/mol
Exact Mass490.24
IUPAC NameN-(1H-benzimidazol-2-ylmethyl)-13-cyclohexyl-6,7-dihydroindolo[1,2-d][1,4]benzoxazepine-10-carboxamide
SMILESO=C(NCc1nc2ccccc2[nH]1)c1ccc2c(C3CCCCC3)c3n(c2c1)CCOc1ccccc1-3
InChIInChI=1S/C31H30N4O2/c36-31(32-19-28-33-24-11-5-6-12-25(24)34-28)21-14-15-22-26(18-21)35-16-17-37-27-13-7-4-10-23(27)30(35)29(22)20-8-2-1-3-9-20/h4-7,10-15,18,20H,1-3,8-9,16-17,19H2,(H,32,36)(H,33,34)
InChIKeyBDQWBCNKGGDDTQ-UHFFFAOYSA-N
XLogP6.55
TPSA71.94 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500490.61
LogP ≤ 56.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-[1-[(13-cyclohexyl-6,7-dihydroindolo[1,2-d][1,4]benzoxazepine-10-carbonyl)amino]cyclobutyl]-3H-benzimidazole-5-carboxylic acid
CID 23152497
N-[2-[(13-cyclohexyl-6,7-dihydroindolo[1,2-d][1,4]benzoxazepine-10-carbonyl)amino]-2-methylpropyl]carbamate
CID 23152491
2-[(13-cyclohexyl-6,7-dihydroindolo[1,2-d][1,4]benzoxazepine-10-carbonyl)amino]-3-(dimethylamino)propanoic acid
CID 23152341
methyl 19-cyclohexyl-8-oxa-12-azatetracyclo[10.7.0.02,7.013,18]nonadeca-1(19),2,4,6,13(18),14,16-heptaene-15-carboxylate
CID 11995326
1-(carboxymethyl)-4-[(13-cyclohexyl-6,7-dihydroindolo[1,2-d][1,4]benzoxazepine-10-carbonyl)amino]piperidine-4-carboxylic acid
CID 23152783
4-[3-[(13-cyclohexyl-6,7-dihydroindolo[1,2-d][1,4]benzoxazepine-10-carbonyl)amino]-3-methyl-2-oxobutyl]benzoic acid
CID 123554965
N-(1H-benzimidazol-2-ylmethyl)-2,3-dihydro-1,4-benzodioxine-6-carboxamide
CID 18105110
tert-butyl 4-[(13-cyclohexyl-6,7-dihydroindolo[1,2-d][1,4]benzoxazepine-10-carbonyl)amino]-4-methylpentanoate
CID 123730746
(2S)-2-[(13-cyclohexyl-6,7-dihydroindolo[1,2-d][1,4]benzoxazepine-10-carbonyl)amino]-3-(4-methoxyphenyl)propanoic acid
CID 66795393
4-[3-[1-[(13-cyclohexyl-6,7-dihydroindolo[1,2-d][1,4]benzoxazepine-10-carbonyl)amino]cyclobutyl]-3-oxopropyl]benzoic acid
CID 123694583
13-cyclohexyl-N-[2-methyl-1-oxo-1-[4-(2-oxopropyl)piperidin-1-yl]propan-2-yl]-6,7-dihydroindolo[1,2-d][1,4]benzoxazepine-10-carboxamide
CID 123438626
2-[4-[[1-[(13-cyclohexyl-6,7-dihydroindolo[1,2-d][1,4]benzoxazepine-10-carbonyl)amino]cyclobutanecarbonyl]amino]phenyl]acetic acid
CID 23152460

Frequently Asked Questions

What is the IUPAC name of N-(1H-benzimidazol-2-ylmethyl)-13-cyclohexyl-6,7-dihydroindolo[1,2-d][1,4]benzoxazepine-10-carboxamide?
The IUPAC name of N-(1H-benzimidazol-2-ylmethyl)-13-cyclohexyl-6,7-dihydroindolo[1,2-d][1,4]benzoxazepine-10-carboxamide (CID 23152929) is N-(1H-benzimidazol-2-ylmethyl)-13-cyclohexyl-6,7-dihydroindolo[1,2-d][1,4]benzoxazepine-10-carboxamide.
What is the SMILES notation for N-(1H-benzimidazol-2-ylmethyl)-13-cyclohexyl-6,7-dihydroindolo[1,2-d][1,4]benzoxazepine-10-carboxamide?
The canonical SMILES for N-(1H-benzimidazol-2-ylmethyl)-13-cyclohexyl-6,7-dihydroindolo[1,2-d][1,4]benzoxazepine-10-carboxamide is O=C(NCc1nc2ccccc2[nH]1)c1ccc2c(C3CCCCC3)c3n(c2c1)CCOc1ccccc1-3.
What is the InChIKey of N-(1H-benzimidazol-2-ylmethyl)-13-cyclohexyl-6,7-dihydroindolo[1,2-d][1,4]benzoxazepine-10-carboxamide?
The InChIKey is BDQWBCNKGGDDTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H30N4O2/c36-31(32-19-28-33-24-11-5-6-12-25(24)34-28)21-14-15-22-26(18-21)35-16-17-37-27-13-7-4-10-23(27)30(35)29(22)20-8-2-1-3-9-20/h4-7,10-15,18,20H,1-3,8-9,16-17,19H2,(H,32,36)(H,33,34).
What are the key properties of N-(1H-benzimidazol-2-ylmethyl)-13-cyclohexyl-6,7-dihydroindolo[1,2-d][1,4]benzoxazepine-10-carboxamide?
N-(1H-benzimidazol-2-ylmethyl)-13-cyclohexyl-6,7-dihydroindolo[1,2-d][1,4]benzoxazepine-10-carboxamide has a molecular weight of 490.61 g/mol, XLogP of 6.55, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1H-benzimidazol-2-ylmethyl)-13-cyclohexyl-6,7-dihydroindolo[1,2-d][1,4]benzoxazepine-10-carboxamide is sourced from PubChem (CID 23152929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).