(E)-3-[4-[[1-[(13-cyclohexyl-3-methoxy-6,7-dihydroindolo[1,2-d][1,4]benzoxazepine-10-carbonyl)amino]cyclobutanecarbonyl]amino]phenyl]prop-2-enoic acid

C38H39N3O6 — CID 23152496

IUPAC(E)-3-[4-[[1-[(13-cyclohexyl-3-methoxy-6,7-dihydroindolo[1,2-d][1,4]benzoxazepine-10-carbonyl)amino]cyclobutanecarbonyl]amino]phenyl]prop-2-enoic acid
SMILESCOc1ccc2c(c1)OCCn1c-2c(C2CCCCC2)c2ccc(C(=O)NC3(C(=O)Nc4ccc(/C=C/C(=O)O)cc4)CCC3)cc21
InChIInChI=1S/C38H39N3O6/c1-46-28-14-16-30-32(23-28)47-21-20-41-31-22-26(11-15-29(31)34(35(30)41)25-6-3-2-4-7-25)36(44)40-38(18-5-19-38)37(45)39-27-12-8-24(9-13-27)10-17-33(42)43/h8-17,22-23,25H,2-7,18-21H2,1H3,(H,39,45)(H,40,44)(H,42,43)/b17-10+
InChIKeyPOBKXGYBUXMVNC-LICLKQGHSA-N
MW633.75 g/mol
LogP7.15
Rot. Bonds8

About (E)-3-[4-[[1-[(13-cyclohexyl-3-methoxy-6,7-dihydroindolo[1,2-d][1,4]benzoxazepine-10-carbonyl)amino]cyclobutanecarbonyl]amino]phenyl]prop-2-enoic acid

(E)-3-[4-[[1-[(13-cyclohexyl-3-methoxy-6,7-dihydroindolo[1,2-d][1,4]benzoxazepine-10-carbonyl)amino]cyclobutanecarbonyl]amino]phenyl]prop-2-enoic acid (PubChem CID 23152496) has the molecular formula C38H39N3O6 and a molecular weight of 633.75 g/mol. Its IUPAC name is (E)-3-[4-[[1-[(13-cyclohexyl-3-methoxy-6,7-dihydroindolo[1,2-d][1,4]benzoxazepine-10-carbonyl)amino]cyclobutanecarbonyl]amino]phenyl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[4-[[1-[(13-cyclohexyl-3-methoxy-6,7-dihydroindolo[1,2-d][1,4]benzoxazepine-10-carbonyl)amino]cyclobutanecarbonyl]amino]phenyl]prop-2-enoic acid
PubChem CID23152496
Molecular FormulaC38H39N3O6
Molecular Weight633.75 g/mol
Exact Mass633.28
IUPAC Name(E)-3-[4-[[1-[(13-cyclohexyl-3-methoxy-6,7-dihydroindolo[1,2-d][1,4]benzoxazepine-10-carbonyl)amino]cyclobutanecarbonyl]amino]phenyl]prop-2-enoic acid
SMILESCOc1ccc2c(c1)OCCn1c-2c(C2CCCCC2)c2ccc(C(=O)NC3(C(=O)Nc4ccc(/C=C/C(=O)O)cc4)CCC3)cc21
InChIInChI=1S/C38H39N3O6/c1-46-28-14-16-30-32(23-28)47-21-20-41-31-22-26(11-15-29(31)34(35(30)41)25-6-3-2-4-7-25)36(44)40-38(18-5-19-38)37(45)39-27-12-8-24(9-13-27)10-17-33(42)43/h8-17,22-23,25H,2-7,18-21H2,1H3,(H,39,45)(H,40,44)(H,42,43)/b17-10+
InChIKeyPOBKXGYBUXMVNC-LICLKQGHSA-N
XLogP7.15
TPSA118.89 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500633.75
LogP ≤ 57.15
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze (E)-3-[4-[[1-[(13-cyclohexyl-3-methoxy-6,7-dihydroindolo[1,2-d][1,4]benzoxazepine-10-carbonyl)amino]cyclobutanecarbonyl]amino]phenyl]prop-2-enoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[(13-Cyclohexyl-6,7-dihydroindolo[1,2-D][1,4]benzoxazepin-10-YL)carbonyl]-2-methyl-L-alanine
CID 11987832
3-Benzyloxy-12-cyclohexyl-6,7-dihydro-5-oxa-7a-azadibenzo[a,e]azulene-9-carboxylic acid
CID 11525611
2-(4-Benzyloxy-phenyl)-3-cyclohexyl-1-dimethylcarbamoylmethyl-1H-indole-6-carboxylic acid
CID 5275451
(E)-3-[4-[[1-[(17-cyclohexyl-5-oxa-10-azatetracyclo[8.7.0.02,6.011,16]heptadeca-1(17),2(6),3,11(16),12,14-hexaene-13-carbonyl)amino]cyclopentanecarbonyl]amino]phenyl]prop-2-enoic acid
CID 11650155
(E)-3-[4-[[1-[(18-cyclohexyl-8-oxa-3,11-diazatetracyclo[9.7.0.02,7.012,17]octadeca-1(18),2(7),3,5,12(17),13,15-heptaene-14-carbonyl)amino]cyclopentanecarbonyl]amino]phenyl]prop-2-enoic acid
CID 11707129
13-Cyclohexyl-3-[[2-morpholino-5-(2-oxopyrrolidin-1-yl)phenyl]methoxy]-6,7-dihydroindolo[1,2-d][1,4]benzoxazepine-10-carboxylic acid
CID 16729595
14-Cyclohexyl-7-[(N,N-dimethylglycyl)amino]-7,8-dihydro-6H-indolo[1,2-e][1,5]benzoxazocine-11-carboxylic acid
CID 50994596
(E)-3-[4-[[1-[(18-cyclohexyl-8-oxa-6,11-diazatetracyclo[9.7.0.02,7.012,17]octadeca-1(18),2(7),3,5,12(17),13,15-heptaene-14-carbonyl)amino]cyclopentanecarbonyl]amino]phenyl]prop-2-enoic acid
CID 58765243
(E)-3-[4-[[1-[(3-cyclopentyl-1-methyl-2-pyridin-2-ylindole-6-carbonyl)amino]cyclobutanecarbonyl]amino]-2,6-dimethoxyphenyl]prop-2-enoic acid
CID 58907394
3-Cyclohexyl-1-[2-[2-(diethylaminomethyl)morpholin-4-yl]-2-oxo-ethyl]-2-(4-methoxyphenyl)indole-6-carboxylic acid
CID 6480936
(E)-3-[4-[[1-[(3-cyclopentyl-1-methyl-2-phenylindole-6-carbonyl)amino]cyclobutanecarbonyl]amino]-2-ethoxyphenyl]prop-2-enoic acid
CID 11534533
3-[[2-(4-Chlorophenyl)-5-(2-oxopyrrolidin-1-yl)phenyl]methoxy]-13-cyclohexyl-6,7-dihydroindolo[1,2-d][1,4]benzoxazepine-10-carboxylic acid
CID 16729596

Frequently Asked Questions

What is the IUPAC name of (E)-3-[4-[[1-[(13-cyclohexyl-3-methoxy-6,7-dihydroindolo[1,2-d][1,4]benzoxazepine-10-carbonyl)amino]cyclobutanecarbonyl]amino]phenyl]prop-2-enoic acid?
The IUPAC name of (E)-3-[4-[[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 23152496) is (E)-3-[4-[[1-[(13-cyclohexyl-3-methoxy-6,7-dihydroindolo[1,2-d][1,4]benzoxazepine-10-carbonyl)amino]cyclobutanecarbonyl]amino]phenyl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[4-[[1-[(13-cyclohexyl-3-methoxy-6,7-dihydroindolo[1,2-d][1,4]benzoxazepine-10-carbonyl)amino]cyclobutanecarbonyl]amino]phenyl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[4-[[1-[(13-cyclohexyl-3-methoxy-6,7-dihydroindolo[1,2-d][1,4]benzoxazepine-10-carbonyl)amino]cyclobutanecarbonyl]amino]phenyl]prop-2-enoic acid is COc1ccc2c(c1)OCCn1c-2c(C2CCCCC2)c2ccc(C(=O)NC3(C(=O)Nc4ccc(/C=C/C(=O)O)cc4)CCC3)cc21.
What is the InChIKey of (E)-3-[4-[[1-[(13-cyclohexyl-3-methoxy-6,7-dihydroindolo[1,2-d][1,4]benzoxazepine-10-carbonyl)amino]cyclobutanecarbonyl]amino]phenyl]prop-2-enoic acid?
The InChIKey is POBKXGYBUXMVNC-LICLKQGHSA-N. The full InChI is InChI=1S/C38H39N3O6/c1-46-28-14-16-30-32(23-28)47-21-20-41-31-22-26(11-15-29(31)34(35(30)41)25-6-3-2-4-7-25)36(44)40-38(18-5-19-38)37(45)39-27-12-8-24(9-13-27)10-17-33(42)43/h8-17,22-23,25H,2-7,18-21H2,1H3,(H,39,45)(H,40,44)(H,42,43)/b17-10+.
What are the key properties of (E)-3-[4-[[1-[(13-cyclohexyl-3-methoxy-6,7-dihydroindolo[1,2-d][1,4]benzoxazepine-10-carbonyl)amino]cyclobutanecarbonyl]amino]phenyl]prop-2-enoic acid?
(E)-3-[4-[[1-[(13-cyclohexyl-3-methoxy-6,7-dihydroindolo[1,2-d][1,4]benzoxazepine-10-carbonyl)amino]cyclobutanecarbonyl]amino]phenyl]prop-2-enoic acid has a molecular weight of 633.75 g/mol, XLogP of 7.15, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[4-[[1-[(13-cyclohexyl-3-methoxy-6,7-dihydroindolo[1,2-d][1,4]benzoxazepine-10-carbonyl)amino]cyclobutanecarbonyl]amino]phenyl]prop-2-enoic acid is sourced from PubChem (CID 23152496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).