13-cyclohexyl-N-[1-[[4-(3-hydroxypropyl)phenyl]carbamoyl]cyclobutyl]-6,7-dihydroindolo[1,2-d][1,4]benzoxazepine-10-carboxamide

C37H41N3O4 — CID 23152463

IUPAC13-cyclohexyl-N-[1-[[4-(3-hydroxypropyl)phenyl]carbamoyl]cyclobutyl]-6,7-dihydroindolo[1,2-d][1,4]benzoxazepine-10-carboxamide
SMILESO=C(NC1(C(=O)Nc2ccc(CCCO)cc2)CCC1)c1ccc2c(C3CCCCC3)c3n(c2c1)CCOc1ccccc1-3
InChIInChI=1S/C37H41N3O4/c41-22-6-8-25-13-16-28(17-14-25)38-36(43)37(19-7-20-37)39-35(42)27-15-18-29-31(24-27)40-21-23-44-32-12-5-4-11-30(32)34(40)33(29)26-9-2-1-3-10-26/h4-5,11-18,24,26,41H,1-3,6-10,19-23H2,(H,38,43)(H,39,42)
InChIKeyAQLOFFXTOCKVLZ-UHFFFAOYSA-N
MW591.75 g/mol
LogP6.96
Rot. Bonds8

About 13-cyclohexyl-N-[1-[[4-(3-hydroxypropyl)phenyl]carbamoyl]cyclobutyl]-6,7-dihydroindolo[1,2-d][1,4]benzoxazepine-10-carboxamide

13-cyclohexyl-N-[1-[[4-(3-hydroxypropyl)phenyl]carbamoyl]cyclobutyl]-6,7-dihydroindolo[1,2-d][1,4]benzoxazepine-10-carboxamide (PubChem CID 23152463) has the molecular formula C37H41N3O4 and a molecular weight of 591.75 g/mol. Its IUPAC name is 13-cyclohexyl-N-[1-[[4-(3-hydroxypropyl)phenyl]carbamoyl]cyclobutyl]-6,7-dihydroindolo[1,2-d][1,4]benzoxazepine-10-carboxamide.

Molecular Properties

Compound Name13-cyclohexyl-N-[1-[[4-(3-hydroxypropyl)phenyl]carbamoyl]cyclobutyl]-6,7-dihydroindolo[1,2-d][1,4]benzoxazepine-10-carboxamide
PubChem CID23152463
Molecular FormulaC37H41N3O4
Molecular Weight591.75 g/mol
Exact Mass591.31
IUPAC Name13-cyclohexyl-N-[1-[[4-(3-hydroxypropyl)phenyl]carbamoyl]cyclobutyl]-6,7-dihydroindolo[1,2-d][1,4]benzoxazepine-10-carboxamide
SMILESO=C(NC1(C(=O)Nc2ccc(CCCO)cc2)CCC1)c1ccc2c(C3CCCCC3)c3n(c2c1)CCOc1ccccc1-3
InChIInChI=1S/C37H41N3O4/c41-22-6-8-25-13-16-28(17-14-25)38-36(43)37(19-7-20-37)39-35(42)27-15-18-29-31(24-27)40-21-23-44-32-12-5-4-11-30(32)34(40)33(29)26-9-2-1-3-10-26/h4-5,11-18,24,26,41H,1-3,6-10,19-23H2,(H,38,43)(H,39,42)
InChIKeyAQLOFFXTOCKVLZ-UHFFFAOYSA-N
XLogP6.96
TPSA92.59 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500591.75
LogP ≤ 56.96
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze 13-cyclohexyl-N-[1-[[4-(3-hydroxypropyl)phenyl]carbamoyl]cyclobutyl]-6,7-dihydroindolo[1,2-d][1,4]benzoxazepine-10-carboxamide with MolForge

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Related Compounds

2-[4-[[1-[(13-cyclohexyl-6,7-dihydroindolo[1,2-d][1,4]benzoxazepine-10-carbonyl)amino]cyclobutanecarbonyl]amino]phenyl]acetic acid
CID 23152460
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-(4-hydroxyphenyl)ethyl]-6,7-dihydroindolo[1,2-d][1,4]benzoxazepine-10-carboxamide
CID 23152916
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
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
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
4-[3-[(13-cyclohexyl-6,7-dihydroindolo[1,2-d][1,4]benzoxazepine-10-carbonyl)amino]-3-methyl-2-oxobutyl]benzoic acid
CID 123554965
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
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

Frequently Asked Questions

What is the IUPAC name of 13-cyclohexyl-N-[1-[[4-(3-hydroxypropyl)phenyl]carbamoyl]cyclobutyl]-6,7-dihydroindolo[1,2-d][1,4]benzoxazepine-10-carboxamide?
The IUPAC name of 13-cyclohexyl-N-[1-[[4-(3-hydroxypropyl)phenyl]carbamoyl]cyclobutyl]-6,7-dihydroindolo[1,2-d][1,4]benzoxazepine-10-carboxamide (CID 23152463) is 13-cyclohexyl-N-[1-[[4-(3-hydroxypropyl)phenyl]carbamoyl]cyclobutyl]-6,7-dihydroindolo[1,2-d][1,4]benzoxazepine-10-carboxamide.
What is the SMILES notation for 13-cyclohexyl-N-[1-[[4-(3-hydroxypropyl)phenyl]carbamoyl]cyclobutyl]-6,7-dihydroindolo[1,2-d][1,4]benzoxazepine-10-carboxamide?
The canonical SMILES for 13-cyclohexyl-N-[1-[[4-(3-hydroxypropyl)phenyl]carbamoyl]cyclobutyl]-6,7-dihydroindolo[1,2-d][1,4]benzoxazepine-10-carboxamide is O=C(NC1(C(=O)Nc2ccc(CCCO)cc2)CCC1)c1ccc2c(C3CCCCC3)c3n(c2c1)CCOc1ccccc1-3.
What is the InChIKey of 13-cyclohexyl-N-[1-[[4-(3-hydroxypropyl)phenyl]carbamoyl]cyclobutyl]-6,7-dihydroindolo[1,2-d][1,4]benzoxazepine-10-carboxamide?
The InChIKey is AQLOFFXTOCKVLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H41N3O4/c41-22-6-8-25-13-16-28(17-14-25)38-36(43)37(19-7-20-37)39-35(42)27-15-18-29-31(24-27)40-21-23-44-32-12-5-4-11-30(32)34(40)33(29)26-9-2-1-3-10-26/h4-5,11-18,24,26,41H,1-3,6-10,19-23H2,(H,38,43)(H,39,42).
What are the key properties of 13-cyclohexyl-N-[1-[[4-(3-hydroxypropyl)phenyl]carbamoyl]cyclobutyl]-6,7-dihydroindolo[1,2-d][1,4]benzoxazepine-10-carboxamide?
13-cyclohexyl-N-[1-[[4-(3-hydroxypropyl)phenyl]carbamoyl]cyclobutyl]-6,7-dihydroindolo[1,2-d][1,4]benzoxazepine-10-carboxamide has a molecular weight of 591.75 g/mol, XLogP of 6.96, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 13-cyclohexyl-N-[1-[[4-(3-hydroxypropyl)phenyl]carbamoyl]cyclobutyl]-6,7-dihydroindolo[1,2-d][1,4]benzoxazepine-10-carboxamide is sourced from PubChem (CID 23152463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).