2-[4-[[1-[(13-cyclohexyl-6,7-dihydroindolo[1,2-d][1,4]benzoxazepine-10-carbonyl)amino]cyclobutanecarbonyl]amino]phenyl]acetic acid

C36H37N3O5 — CID 23152460

IUPAC2-[4-[[1-[(13-cyclohexyl-6,7-dihydroindolo[1,2-d][1,4]benzoxazepine-10-carbonyl)amino]cyclobutanecarbonyl]amino]phenyl]acetic acid
SMILESO=C(O)Cc1ccc(NC(=O)C2(NC(=O)c3ccc4c(C5CCCCC5)c5n(c4c3)CCOc3ccccc3-5)CCC2)cc1
InChIInChI=1S/C36H37N3O5/c40-31(41)21-23-11-14-26(15-12-23)37-35(43)36(17-6-18-36)38-34(42)25-13-16-27-29(22-25)39-19-20-44-30-10-5-4-9-28(30)33(39)32(27)24-7-2-1-3-8-24/h4-5,9-16,22,24H,1-3,6-8,17-21H2,(H,37,43)(H,38,42)(H,40,41)
InChIKeyJHCFYRFVASXKOC-UHFFFAOYSA-N
MW591.71 g/mol
LogP6.67
Rot. Bonds7

About 2-[4-[[1-[(13-cyclohexyl-6,7-dihydroindolo[1,2-d][1,4]benzoxazepine-10-carbonyl)amino]cyclobutanecarbonyl]amino]phenyl]acetic acid

2-[4-[[1-[(13-cyclohexyl-6,7-dihydroindolo[1,2-d][1,4]benzoxazepine-10-carbonyl)amino]cyclobutanecarbonyl]amino]phenyl]acetic acid (PubChem CID 23152460) has the molecular formula C36H37N3O5 and a molecular weight of 591.71 g/mol. Its IUPAC name is 2-[4-[[1-[(13-cyclohexyl-6,7-dihydroindolo[1,2-d][1,4]benzoxazepine-10-carbonyl)amino]cyclobutanecarbonyl]amino]phenyl]acetic acid.

Molecular Properties

Compound Name2-[4-[[1-[(13-cyclohexyl-6,7-dihydroindolo[1,2-d][1,4]benzoxazepine-10-carbonyl)amino]cyclobutanecarbonyl]amino]phenyl]acetic acid
PubChem CID23152460
Molecular FormulaC36H37N3O5
Molecular Weight591.71 g/mol
Exact Mass591.27
IUPAC Name2-[4-[[1-[(13-cyclohexyl-6,7-dihydroindolo[1,2-d][1,4]benzoxazepine-10-carbonyl)amino]cyclobutanecarbonyl]amino]phenyl]acetic acid
SMILESO=C(O)Cc1ccc(NC(=O)C2(NC(=O)c3ccc4c(C5CCCCC5)c5n(c4c3)CCOc3ccccc3-5)CCC2)cc1
InChIInChI=1S/C36H37N3O5/c40-31(41)21-23-11-14-26(15-12-23)37-35(43)36(17-6-18-36)38-34(42)25-13-16-27-29(22-25)39-19-20-44-30-10-5-4-9-28(30)33(39)32(27)24-7-2-1-3-8-24/h4-5,9-16,22,24H,1-3,6-8,17-21H2,(H,37,43)(H,38,42)(H,40,41)
InChIKeyJHCFYRFVASXKOC-UHFFFAOYSA-N
XLogP6.67
TPSA109.66 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500591.71
LogP ≤ 56.67
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze 2-[4-[[1-[(13-cyclohexyl-6,7-dihydroindolo[1,2-d][1,4]benzoxazepine-10-carbonyl)amino]cyclobutanecarbonyl]amino]phenyl]acetic 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
4-[3-[1-[(13-cyclohexyl-6,7-dihydroindolo[1,2-d][1,4]benzoxazepine-10-carbonyl)amino]cyclobutyl]-3-oxopropyl]benzoic acid
CID 123694583
1-(carboxymethyl)-4-[(13-cyclohexyl-6,7-dihydroindolo[1,2-d][1,4]benzoxazepine-10-carbonyl)amino]piperidine-4-carboxylic acid
CID 23152783
(E)-3-[4-[[1-[(13-cyclohexyl-3-methyl-6,7-dihydroindolo[1,2-d][1,4]benzoxazepine-10-carbonyl)amino]cyclobutanecarbonyl]amino]phenyl]prop-2-enoic acid
CID 23152756
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-[4-[[1-[(13-cyclohexyl-3-methoxy-6,7-dihydroindolo[1,2-d][1,4]benzoxazepine-10-carbonyl)amino]cyclobutanecarbonyl]amino]phenyl]-2-methylpropanoic acid
CID 23152502
2-[[4-[[1-[(13-cyclohexyl-3-methoxy-6,7-dihydroindolo[1,2-d][1,4]benzoxazepine-10-carbonyl)amino]cyclobutanecarbonyl]amino]phenyl]methylidene]butanoic acid
CID 66795491
13-cyclohexyl-N-[2-(4-hydroxyphenyl)ethyl]-6,7-dihydroindolo[1,2-d][1,4]benzoxazepine-10-carboxamide
CID 23152916
3-[3-[[1-[(13-cyclohexyl-3-methoxy-6,7-dihydroindolo[1,2-d][1,4]benzoxazepine-10-carbonyl)amino]cyclobutanecarbonyl]amino]phenyl]prop-2-enoic acid
CID 66795415
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
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

Frequently Asked Questions

What is the IUPAC name of 2-[4-[[1-[(13-cyclohexyl-6,7-dihydroindolo[1,2-d][1,4]benzoxazepine-10-carbonyl)amino]cyclobutanecarbonyl]amino]phenyl]acetic acid?
The IUPAC name of 2-[4-[[1-[(13-cyclohexyl-6,7-dihydroindolo[1,2-d][1,4]benzoxazepine-10-carbonyl)amino]cyclobutanecarbonyl]amino]phenyl]acetic acid (CID 23152460) is 2-[4-[[1-[(13-cyclohexyl-6,7-dihydroindolo[1,2-d][1,4]benzoxazepine-10-carbonyl)amino]cyclobutanecarbonyl]amino]phenyl]acetic acid.
What is the SMILES notation for 2-[4-[[1-[(13-cyclohexyl-6,7-dihydroindolo[1,2-d][1,4]benzoxazepine-10-carbonyl)amino]cyclobutanecarbonyl]amino]phenyl]acetic acid?
The canonical SMILES for 2-[4-[[1-[(13-cyclohexyl-6,7-dihydroindolo[1,2-d][1,4]benzoxazepine-10-carbonyl)amino]cyclobutanecarbonyl]amino]phenyl]acetic acid is O=C(O)Cc1ccc(NC(=O)C2(NC(=O)c3ccc4c(C5CCCCC5)c5n(c4c3)CCOc3ccccc3-5)CCC2)cc1.
What is the InChIKey of 2-[4-[[1-[(13-cyclohexyl-6,7-dihydroindolo[1,2-d][1,4]benzoxazepine-10-carbonyl)amino]cyclobutanecarbonyl]amino]phenyl]acetic acid?
The InChIKey is JHCFYRFVASXKOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H37N3O5/c40-31(41)21-23-11-14-26(15-12-23)37-35(43)36(17-6-18-36)38-34(42)25-13-16-27-29(22-25)39-19-20-44-30-10-5-4-9-28(30)33(39)32(27)24-7-2-1-3-8-24/h4-5,9-16,22,24H,1-3,6-8,17-21H2,(H,37,43)(H,38,42)(H,40,41).
What are the key properties of 2-[4-[[1-[(13-cyclohexyl-6,7-dihydroindolo[1,2-d][1,4]benzoxazepine-10-carbonyl)amino]cyclobutanecarbonyl]amino]phenyl]acetic acid?
2-[4-[[1-[(13-cyclohexyl-6,7-dihydroindolo[1,2-d][1,4]benzoxazepine-10-carbonyl)amino]cyclobutanecarbonyl]amino]phenyl]acetic acid has a molecular weight of 591.71 g/mol, XLogP of 6.67, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[1-[(13-cyclohexyl-6,7-dihydroindolo[1,2-d][1,4]benzoxazepine-10-carbonyl)amino]cyclobutanecarbonyl]amino]phenyl]acetic acid is sourced from PubChem (CID 23152460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).