4-[3-[1-[(13-cyclohexyl-6,7-dihydroindolo[1,2-d][1,4]benzoxazepine-10-carbonyl)amino]cyclobutyl]-3-oxopropyl]benzoic acid

C37H38N2O5 — CID 123694583

IUPAC4-[3-[1-[(13-cyclohexyl-6,7-dihydroindolo[1,2-d][1,4]benzoxazepine-10-carbonyl)amino]cyclobutyl]-3-oxopropyl]benzoic acid
SMILESO=C(O)c1ccc(CCC(=O)C2(NC(=O)c3ccc4c(C5CCCCC5)c5n(c4c3)CCOc3ccccc3-5)CCC2)cc1
InChIInChI=1S/C37H38N2O5/c40-32(18-13-24-11-14-26(15-12-24)36(42)43)37(19-6-20-37)38-35(41)27-16-17-28-30(23-27)39-21-22-44-31-10-5-4-9-29(31)34(39)33(28)25-7-2-1-3-8-25/h4-5,9-12,14-17,23,25H,1-3,6-8,13,18-22H2,(H,38,41)(H,42,43)
InChIKeyLQMQCISILSTTPX-UHFFFAOYSA-N
MW590.72 g/mol
LogP7.30
Rot. Bonds8

About 4-[3-[1-[(13-cyclohexyl-6,7-dihydroindolo[1,2-d][1,4]benzoxazepine-10-carbonyl)amino]cyclobutyl]-3-oxopropyl]benzoic acid

4-[3-[1-[(13-cyclohexyl-6,7-dihydroindolo[1,2-d][1,4]benzoxazepine-10-carbonyl)amino]cyclobutyl]-3-oxopropyl]benzoic acid (PubChem CID 123694583) has the molecular formula C37H38N2O5 and a molecular weight of 590.72 g/mol. Its IUPAC name is 4-[3-[1-[(13-cyclohexyl-6,7-dihydroindolo[1,2-d][1,4]benzoxazepine-10-carbonyl)amino]cyclobutyl]-3-oxopropyl]benzoic acid.

Molecular Properties

Compound Name4-[3-[1-[(13-cyclohexyl-6,7-dihydroindolo[1,2-d][1,4]benzoxazepine-10-carbonyl)amino]cyclobutyl]-3-oxopropyl]benzoic acid
PubChem CID123694583
Molecular FormulaC37H38N2O5
Molecular Weight590.72 g/mol
Exact Mass590.28
IUPAC Name4-[3-[1-[(13-cyclohexyl-6,7-dihydroindolo[1,2-d][1,4]benzoxazepine-10-carbonyl)amino]cyclobutyl]-3-oxopropyl]benzoic acid
SMILESO=C(O)c1ccc(CCC(=O)C2(NC(=O)c3ccc4c(C5CCCCC5)c5n(c4c3)CCOc3ccccc3-5)CCC2)cc1
InChIInChI=1S/C37H38N2O5/c40-32(18-13-24-11-14-26(15-12-24)36(42)43)37(19-6-20-37)38-35(41)27-16-17-28-30(23-27)39-21-22-44-31-10-5-4-9-29(31)34(39)33(28)25-7-2-1-3-8-25/h4-5,9-12,14-17,23,25H,1-3,6-8,13,18-22H2,(H,38,41)(H,42,43)
InChIKeyLQMQCISILSTTPX-UHFFFAOYSA-N
XLogP7.30
TPSA97.63 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500590.72
LogP ≤ 57.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 4-[3-[1-[(13-cyclohexyl-6,7-dihydroindolo[1,2-d][1,4]benzoxazepine-10-carbonyl)amino]cyclobutyl]-3-oxopropyl]benzoic acid with MolForge

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Related Compounds

13-cyclohexyl-N-[1-[[4-(3-hydroxypropyl)phenyl]carbamoyl]cyclobutyl]-6,7-dihydroindolo[1,2-d][1,4]benzoxazepine-10-carboxamide
CID 23152463
2-[4-[[1-[(13-cyclohexyl-6,7-dihydroindolo[1,2-d][1,4]benzoxazepine-10-carbonyl)amino]cyclobutanecarbonyl]amino]phenyl]acetic acid
CID 23152460
1-(carboxymethyl)-4-[(13-cyclohexyl-6,7-dihydroindolo[1,2-d][1,4]benzoxazepine-10-carbonyl)amino]piperidine-4-carboxylic acid
CID 23152783
13-cyclohexyl-N-[2-(4-hydroxyphenyl)ethyl]-6,7-dihydroindolo[1,2-d][1,4]benzoxazepine-10-carboxamide
CID 23152916
4-[3-[(13-cyclohexyl-6,7-dihydroindolo[1,2-d][1,4]benzoxazepine-10-carbonyl)amino]-3-methyl-2-oxobutyl]benzoic acid
CID 123554965
2-[1-[(13-cyclohexyl-6,7-dihydroindolo[1,2-d][1,4]benzoxazepine-10-carbonyl)amino]cyclobutyl]-3H-benzimidazole-5-carboxylic acid
CID 23152497
2-[(13-cyclohexyl-6,7-dihydroindolo[1,2-d][1,4]benzoxazepine-10-carbonyl)amino]-3-(dimethylamino)propanoic acid
CID 23152341
4-[2-[1-[(13-cyclohexyl-3-methoxy-6,7-dihydroindolo[1,2-d][1,4]benzoxazepine-10-carbonyl)amino]cyclobutyl]-2-oxoethyl]benzenesulfonic acid
CID 123695688
N-[2-[(13-cyclohexyl-6,7-dihydroindolo[1,2-d][1,4]benzoxazepine-10-carbonyl)amino]-2-methylpropyl]carbamate
CID 23152491
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
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

Frequently Asked Questions

What is the IUPAC name of 4-[3-[1-[(13-cyclohexyl-6,7-dihydroindolo[1,2-d][1,4]benzoxazepine-10-carbonyl)amino]cyclobutyl]-3-oxopropyl]benzoic acid?
The IUPAC name of 4-[3-[1-[(13-cyclohexyl-6,7-dihydroindolo[1,2-d][1,4]benzoxazepine-10-carbonyl)amino]cyclobutyl]-3-oxopropyl]benzoic acid (CID 123694583) is 4-[3-[1-[(13-cyclohexyl-6,7-dihydroindolo[1,2-d][1,4]benzoxazepine-10-carbonyl)amino]cyclobutyl]-3-oxopropyl]benzoic acid.
What is the SMILES notation for 4-[3-[1-[(13-cyclohexyl-6,7-dihydroindolo[1,2-d][1,4]benzoxazepine-10-carbonyl)amino]cyclobutyl]-3-oxopropyl]benzoic acid?
The canonical SMILES for 4-[3-[1-[(13-cyclohexyl-6,7-dihydroindolo[1,2-d][1,4]benzoxazepine-10-carbonyl)amino]cyclobutyl]-3-oxopropyl]benzoic acid is O=C(O)c1ccc(CCC(=O)C2(NC(=O)c3ccc4c(C5CCCCC5)c5n(c4c3)CCOc3ccccc3-5)CCC2)cc1.
What is the InChIKey of 4-[3-[1-[(13-cyclohexyl-6,7-dihydroindolo[1,2-d][1,4]benzoxazepine-10-carbonyl)amino]cyclobutyl]-3-oxopropyl]benzoic acid?
The InChIKey is LQMQCISILSTTPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H38N2O5/c40-32(18-13-24-11-14-26(15-12-24)36(42)43)37(19-6-20-37)38-35(41)27-16-17-28-30(23-27)39-21-22-44-31-10-5-4-9-29(31)34(39)33(28)25-7-2-1-3-8-25/h4-5,9-12,14-17,23,25H,1-3,6-8,13,18-22H2,(H,38,41)(H,42,43).
What are the key properties of 4-[3-[1-[(13-cyclohexyl-6,7-dihydroindolo[1,2-d][1,4]benzoxazepine-10-carbonyl)amino]cyclobutyl]-3-oxopropyl]benzoic acid?
4-[3-[1-[(13-cyclohexyl-6,7-dihydroindolo[1,2-d][1,4]benzoxazepine-10-carbonyl)amino]cyclobutyl]-3-oxopropyl]benzoic acid has a molecular weight of 590.72 g/mol, XLogP of 7.30, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[1-[(13-cyclohexyl-6,7-dihydroindolo[1,2-d][1,4]benzoxazepine-10-carbonyl)amino]cyclobutyl]-3-oxopropyl]benzoic acid is sourced from PubChem (CID 123694583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).