13-cyclohexyl-4-[(Z)-3,4-dimethylidene-5-[(Z)-prop-1-enyl]iminohex-1-enyl]-3-methyl-6,7-dihydroindolo[1,2-d][1,4]benzoxazepine-10-carboxylic acid

C35H38N2O3 — CID 143615878

IUPAC13-cyclohexyl-4-[(Z)-3,4-dimethylidene-5-[(Z)-prop-1-enyl]iminohex-1-enyl]-3-methyl-6,7-dihydroindolo[1,2-d][1,4]benzoxazepine-10-carboxylic acid
SMILESC=C(/C=C\c1c(C)ccc2c1OCCn1c-2c(C2CCCCC2)c2ccc(C(=O)O)cc21)C(=C)/C(C)=N/C=C\C
InChIInChI=1S/C35H38N2O3/c1-6-18-36-25(5)24(4)22(2)12-15-28-23(3)13-16-30-33-32(26-10-8-7-9-11-26)29-17-14-27(35(38)39)21-31(29)37(33)19-20-40-34(28)30/h6,12-18,21,26H,2,4,7-11,19-20H2,1,3,5H3,(H,38,39)/b15-12-,18-6-,36-25+
InChIKeyWNYCLADBPWCTJY-KSGXCQIRSA-N
MW534.70 g/mol
LogP8.88
Rot. Bonds7

About 13-cyclohexyl-4-[(Z)-3,4-dimethylidene-5-[(Z)-prop-1-enyl]iminohex-1-enyl]-3-methyl-6,7-dihydroindolo[1,2-d][1,4]benzoxazepine-10-carboxylic acid

13-cyclohexyl-4-[(Z)-3,4-dimethylidene-5-[(Z)-prop-1-enyl]iminohex-1-enyl]-3-methyl-6,7-dihydroindolo[1,2-d][1,4]benzoxazepine-10-carboxylic acid (PubChem CID 143615878) has the molecular formula C35H38N2O3 and a molecular weight of 534.70 g/mol. Its IUPAC name is 13-cyclohexyl-4-[(Z)-3,4-dimethylidene-5-[(Z)-prop-1-enyl]iminohex-1-enyl]-3-methyl-6,7-dihydroindolo[1,2-d][1,4]benzoxazepine-10-carboxylic acid.

Molecular Properties

Compound Name13-cyclohexyl-4-[(Z)-3,4-dimethylidene-5-[(Z)-prop-1-enyl]iminohex-1-enyl]-3-methyl-6,7-dihydroindolo[1,2-d][1,4]benzoxazepine-10-carboxylic acid
PubChem CID143615878
Molecular FormulaC35H38N2O3
Molecular Weight534.70 g/mol
Exact Mass534.29
IUPAC Name13-cyclohexyl-4-[(Z)-3,4-dimethylidene-5-[(Z)-prop-1-enyl]iminohex-1-enyl]-3-methyl-6,7-dihydroindolo[1,2-d][1,4]benzoxazepine-10-carboxylic acid
SMILESC=C(/C=C\c1c(C)ccc2c1OCCn1c-2c(C2CCCCC2)c2ccc(C(=O)O)cc21)C(=C)/C(C)=N/C=C\C
InChIInChI=1S/C35H38N2O3/c1-6-18-36-25(5)24(4)22(2)12-15-28-23(3)13-16-30-33-32(26-10-8-7-9-11-26)29-17-14-27(35(38)39)21-31(29)37(33)19-20-40-34(28)30/h6,12-18,21,26H,2,4,7-11,19-20H2,1,3,5H3,(H,38,39)/b15-12-,18-6-,36-25+
InChIKeyWNYCLADBPWCTJY-KSGXCQIRSA-N
XLogP8.88
TPSA63.82 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500534.70
LogP ≤ 58.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

3-cyclohexyl-18-(2,5-dimethylthiophen-3-yl)-13-oxa-10,19-diazapentacyclo[12.8.0.02,10.04,9.015,20]docosa-1(14),2,4(9),5,7,15(20),16,18,21-nonaene-7-carboxylic acid
CID 59664920
4-[(1Z)-buta-1,3-dienyl]-13-cyclohexyl-3-methyl-6,7-dihydro-5H-indolo[1,2-d][1,4]benzodiazepine-10-carboxylic acid
CID 89299626
3-cyclohexyl-18-(3-methyl-2-pyridinyl)-13-oxa-10,19-diazapentacyclo[12.8.0.02,10.04,9.015,20]docosa-1(14),2,4(9),5,7,15(20),16,18,21-nonaene-7-carboxylic acid
CID 59664957
3-cyclohexyl-19-(5,7-dimethyl-4H-azepin-6-yl)-13-oxa-10,20-diazapentacyclo[12.9.0.02,10.04,9.015,21]tricosa-1(14),2,4(9),5,7,15(21),19,22-octaene-7-carboxylic acid
CID 143615834
13-cyclohexyl-4-[methyl(2-piperidin-1-ylethyl)amino]-6,7-dihydroindolo[1,2-d][1,4]benzoxazepine-10-carboxylic acid
CID 23152820
13-cyclohexyl-4-[[2-(dimethylamino)-2-oxoethyl]amino]-6,7-dihydroindolo[1,2-d][1,4]benzoxazepine-10-carboxylic acid
CID 66795259
13-cyclohexyl-4-[3-[(dimethylamino)methyl]phenyl]-6,7-dihydroindolo[1,2-d][1,4]benzoxazepine-10-carboxylic acid;hydrochloride
CID 66795298
methyl 13-cyclohexyl-3-hydroxy-6,7-dihydroindolo[1,2-d][1,4]benzoxazepine-10-carboxylate;toluene
CID 143093557
13-cyclohexyl-4-[2-methoxyethyl(2-piperidin-1-ylethyl)amino]-6,7-dihydroindolo[1,2-d][1,4]benzoxazepine-10-carboxylic acid;dihydrochloride
CID 66795728
13-cyclohexyl-4-[2-hydroxyethyl(2-piperidin-1-ylethyl)amino]-6,7-dihydroindolo[1,2-d][1,4]benzoxazepine-10-carboxylic acid;dihydrochloride
CID 66795200
4-[bis[2-(1,4-oxazepan-4-yl)ethyl]amino]-13-cyclohexyl-6,7-dihydroindolo[1,2-d][1,4]benzoxazepine-10-carboxylic acid
CID 23152877
3-(3-chlorophenoxy)-13-cyclohexyl-6,7-dihydroindolo[1,2-d][1,4]benzoxazepine-10-carboxylic acid
CID 23152659

Frequently Asked Questions

What is the IUPAC name of 13-cyclohexyl-4-[(Z)-3,4-dimethylidene-5-[(Z)-prop-1-enyl]iminohex-1-enyl]-3-methyl-6,7-dihydroindolo[1,2-d][1,4]benzoxazepine-10-carboxylic acid?
The IUPAC name of 13-cyclohexyl-4-[(Z)-3,4-dimethylidene-5-[(Z)-prop-1-enyl]iminohex-1-enyl]-3-methyl-6,7-dihydroindolo[1,2-d][1,4]benzoxazepine-10-carboxylic acid (CID 143615878) is 13-cyclohexyl-4-[(Z)-3,4-dimethylidene-5-[(Z)-prop-1-enyl]iminohex-1-enyl]-3-methyl-6,7-dihydroindolo[1,2-d][1,4]benzoxazepine-10-carboxylic acid.
What is the SMILES notation for 13-cyclohexyl-4-[(Z)-3,4-dimethylidene-5-[(Z)-prop-1-enyl]iminohex-1-enyl]-3-methyl-6,7-dihydroindolo[1,2-d][1,4]benzoxazepine-10-carboxylic acid?
The canonical SMILES for 13-cyclohexyl-4-[(Z)-3,4-dimethylidene-5-[(Z)-prop-1-enyl]iminohex-1-enyl]-3-methyl-6,7-dihydroindolo[1,2-d][1,4]benzoxazepine-10-carboxylic acid is C=C(/C=C\c1c(C)ccc2c1OCCn1c-2c(C2CCCCC2)c2ccc(C(=O)O)cc21)C(=C)/C(C)=N/C=C\C.
What is the InChIKey of 13-cyclohexyl-4-[(Z)-3,4-dimethylidene-5-[(Z)-prop-1-enyl]iminohex-1-enyl]-3-methyl-6,7-dihydroindolo[1,2-d][1,4]benzoxazepine-10-carboxylic acid?
The InChIKey is WNYCLADBPWCTJY-KSGXCQIRSA-N. The full InChI is InChI=1S/C35H38N2O3/c1-6-18-36-25(5)24(4)22(2)12-15-28-23(3)13-16-30-33-32(26-10-8-7-9-11-26)29-17-14-27(35(38)39)21-31(29)37(33)19-20-40-34(28)30/h6,12-18,21,26H,2,4,7-11,19-20H2,1,3,5H3,(H,38,39)/b15-12-,18-6-,36-25+.
What are the key properties of 13-cyclohexyl-4-[(Z)-3,4-dimethylidene-5-[(Z)-prop-1-enyl]iminohex-1-enyl]-3-methyl-6,7-dihydroindolo[1,2-d][1,4]benzoxazepine-10-carboxylic acid?
13-cyclohexyl-4-[(Z)-3,4-dimethylidene-5-[(Z)-prop-1-enyl]iminohex-1-enyl]-3-methyl-6,7-dihydroindolo[1,2-d][1,4]benzoxazepine-10-carboxylic acid has a molecular weight of 534.70 g/mol, XLogP of 8.88, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 13-cyclohexyl-4-[(Z)-3,4-dimethylidene-5-[(Z)-prop-1-enyl]iminohex-1-enyl]-3-methyl-6,7-dihydroindolo[1,2-d][1,4]benzoxazepine-10-carboxylic acid is sourced from PubChem (CID 143615878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).