2-[2-[(13-cyclohexyl-6,7-dihydroindolo[1,2-d][1,4]benzoxazepine-10-carbonyl)amino]propan-2-yl]-6-methyl-1H-benzimidazole-5-carboxylic acid

C35H36N4O4 — CID 23152267

IUPAC2-[2-[(13-cyclohexyl-6,7-dihydroindolo[1,2-d][1,4]benzoxazepine-10-carbonyl)amino]propan-2-yl]-6-methyl-1H-benzimidazole-5-carboxylic acid
SMILESCc1cc2[nH]c(C(C)(C)NC(=O)c3ccc4c(C5CCCCC5)c5n(c4c3)CCOc3ccccc3-5)nc2cc1C(=O)O
InChIInChI=1S/C35H36N4O4/c1-20-17-26-27(19-25(20)33(41)42)37-34(36-26)35(2,3)38-32(40)22-13-14-23-28(18-22)39-15-16-43-29-12-8-7-11-24(29)31(39)30(23)21-9-5-4-6-10-21/h7-8,11-14,17-19,21H,4-6,9-10,15-16H2,1-3H3,(H,36,37)(H,38,40)(H,41,42)
InChIKeyNFWNATWGRROBIP-UHFFFAOYSA-N
MW576.70 g/mol
LogP7.30
Rot. Bonds5

About 2-[2-[(13-cyclohexyl-6,7-dihydroindolo[1,2-d][1,4]benzoxazepine-10-carbonyl)amino]propan-2-yl]-6-methyl-1H-benzimidazole-5-carboxylic acid

2-[2-[(13-cyclohexyl-6,7-dihydroindolo[1,2-d][1,4]benzoxazepine-10-carbonyl)amino]propan-2-yl]-6-methyl-1H-benzimidazole-5-carboxylic acid (PubChem CID 23152267) has the molecular formula C35H36N4O4 and a molecular weight of 576.70 g/mol. Its IUPAC name is 2-[2-[(13-cyclohexyl-6,7-dihydroindolo[1,2-d][1,4]benzoxazepine-10-carbonyl)amino]propan-2-yl]-6-methyl-1H-benzimidazole-5-carboxylic acid.

Molecular Properties

Compound Name2-[2-[(13-cyclohexyl-6,7-dihydroindolo[1,2-d][1,4]benzoxazepine-10-carbonyl)amino]propan-2-yl]-6-methyl-1H-benzimidazole-5-carboxylic acid
PubChem CID23152267
Molecular FormulaC35H36N4O4
Molecular Weight576.70 g/mol
Exact Mass576.27
IUPAC Name2-[2-[(13-cyclohexyl-6,7-dihydroindolo[1,2-d][1,4]benzoxazepine-10-carbonyl)amino]propan-2-yl]-6-methyl-1H-benzimidazole-5-carboxylic acid
SMILESCc1cc2[nH]c(C(C)(C)NC(=O)c3ccc4c(C5CCCCC5)c5n(c4c3)CCOc3ccccc3-5)nc2cc1C(=O)O
InChIInChI=1S/C35H36N4O4/c1-20-17-26-27(19-25(20)33(41)42)37-34(36-26)35(2,3)38-32(40)22-13-14-23-28(18-22)39-15-16-43-29-12-8-7-11-24(29)31(39)30(23)21-9-5-4-6-10-21/h7-8,11-14,17-19,21H,4-6,9-10,15-16H2,1-3H3,(H,36,37)(H,38,40)(H,41,42)
InChIKeyNFWNATWGRROBIP-UHFFFAOYSA-N
XLogP7.30
TPSA109.24 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500576.70
LogP ≤ 57.30
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze 2-[2-[(13-cyclohexyl-6,7-dihydroindolo[1,2-d][1,4]benzoxazepine-10-carbonyl)amino]propan-2-yl]-6-methyl-1H-benzimidazole-5-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[(13-cyclohexyl-6,7-dihydroindolo[1,2-d][1,4]benzoxazepine-10-carbonyl)amino]propan-2-yl]-6-methyl-1H-benzimidazole-5-carboxylic acid?
The IUPAC name of 2-[2-[(13-cyclohexyl-6,7-dihydroindolo[1,2-d][1,4]benzoxazepine-10-carbonyl)amino]propan-2-yl]-6-methyl-1H-benzimidazole-5-carboxylic acid (CID 23152267) is 2-[2-[(13-cyclohexyl-6,7-dihydroindolo[1,2-d][1,4]benzoxazepine-10-carbonyl)amino]propan-2-yl]-6-methyl-1H-benzimidazole-5-carboxylic acid.
What is the SMILES notation for 2-[2-[(13-cyclohexyl-6,7-dihydroindolo[1,2-d][1,4]benzoxazepine-10-carbonyl)amino]propan-2-yl]-6-methyl-1H-benzimidazole-5-carboxylic acid?
The canonical SMILES for 2-[2-[(13-cyclohexyl-6,7-dihydroindolo[1,2-d][1,4]benzoxazepine-10-carbonyl)amino]propan-2-yl]-6-methyl-1H-benzimidazole-5-carboxylic acid is Cc1cc2[nH]c(C(C)(C)NC(=O)c3ccc4c(C5CCCCC5)c5n(c4c3)CCOc3ccccc3-5)nc2cc1C(=O)O.
What is the InChIKey of 2-[2-[(13-cyclohexyl-6,7-dihydroindolo[1,2-d][1,4]benzoxazepine-10-carbonyl)amino]propan-2-yl]-6-methyl-1H-benzimidazole-5-carboxylic acid?
The InChIKey is NFWNATWGRROBIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H36N4O4/c1-20-17-26-27(19-25(20)33(41)42)37-34(36-26)35(2,3)38-32(40)22-13-14-23-28(18-22)39-15-16-43-29-12-8-7-11-24(29)31(39)30(23)21-9-5-4-6-10-21/h7-8,11-14,17-19,21H,4-6,9-10,15-16H2,1-3H3,(H,36,37)(H,38,40)(H,41,42).
What are the key properties of 2-[2-[(13-cyclohexyl-6,7-dihydroindolo[1,2-d][1,4]benzoxazepine-10-carbonyl)amino]propan-2-yl]-6-methyl-1H-benzimidazole-5-carboxylic acid?
2-[2-[(13-cyclohexyl-6,7-dihydroindolo[1,2-d][1,4]benzoxazepine-10-carbonyl)amino]propan-2-yl]-6-methyl-1H-benzimidazole-5-carboxylic acid has a molecular weight of 576.70 g/mol, XLogP of 7.30, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[(13-cyclohexyl-6,7-dihydroindolo[1,2-d][1,4]benzoxazepine-10-carbonyl)amino]propan-2-yl]-6-methyl-1H-benzimidazole-5-carboxylic acid is sourced from PubChem (CID 23152267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).