13-cyclohexyl-6-[2-fluoro-6-(trifluoromethyl)phenyl]-3-methoxy-7H-indolo[2,1-a][2]benzazepine-10-carboxylic acid

C32H27F4NO3 — CID 25190011

IUPAC13-cyclohexyl-6-[2-fluoro-6-(trifluoromethyl)phenyl]-3-methoxy-7H-indolo[2,1-a][2]benzazepine-10-carboxylic acid
SMILESCOc1ccc2c(c1)C=C(c1c(F)cccc1C(F)(F)F)Cn1c-2c(C2CCCCC2)c2ccc(C(=O)O)cc21
InChIInChI=1S/C32H27F4NO3/c1-40-22-11-13-23-20(15-22)14-21(29-25(32(34,35)36)8-5-9-26(29)33)17-37-27-16-19(31(38)39)10-12-24(27)28(30(23)37)18-6-3-2-4-7-18/h5,8-16,18H,2-4,6-7,17H2,1H3,(H,38,39)
InChIKeyASXQRXUKCALYMH-UHFFFAOYSA-N
MW549.56 g/mol
LogP8.77
Rot. Bonds4

About 13-cyclohexyl-6-[2-fluoro-6-(trifluoromethyl)phenyl]-3-methoxy-7H-indolo[2,1-a][2]benzazepine-10-carboxylic acid

13-cyclohexyl-6-[2-fluoro-6-(trifluoromethyl)phenyl]-3-methoxy-7H-indolo[2,1-a][2]benzazepine-10-carboxylic acid (PubChem CID 25190011) has the molecular formula C32H27F4NO3 and a molecular weight of 549.56 g/mol. Its IUPAC name is 13-cyclohexyl-6-[2-fluoro-6-(trifluoromethyl)phenyl]-3-methoxy-7H-indolo[2,1-a][2]benzazepine-10-carboxylic acid.

Molecular Properties

Compound Name13-cyclohexyl-6-[2-fluoro-6-(trifluoromethyl)phenyl]-3-methoxy-7H-indolo[2,1-a][2]benzazepine-10-carboxylic acid
PubChem CID25190011
Molecular FormulaC32H27F4NO3
Molecular Weight549.56 g/mol
Exact Mass549.19
IUPAC Name13-cyclohexyl-6-[2-fluoro-6-(trifluoromethyl)phenyl]-3-methoxy-7H-indolo[2,1-a][2]benzazepine-10-carboxylic acid
SMILESCOc1ccc2c(c1)C=C(c1c(F)cccc1C(F)(F)F)Cn1c-2c(C2CCCCC2)c2ccc(C(=O)O)cc21
InChIInChI=1S/C32H27F4NO3/c1-40-22-11-13-23-20(15-22)14-21(29-25(32(34,35)36)8-5-9-26(29)33)17-37-27-16-19(31(38)39)10-12-24(27)28(30(23)37)18-6-3-2-4-7-18/h5,8-16,18H,2-4,6-7,17H2,1H3,(H,38,39)
InChIKeyASXQRXUKCALYMH-UHFFFAOYSA-N
XLogP8.77
TPSA51.46 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500549.56
LogP ≤ 58.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

13-cyclohexyl-3-methoxy-6-(2-sulfanylphenyl)-7H-indolo[2,1-a][2]benzazepine-10-carboxylic acid
CID 143764494
13-cyclohexyl-3-methoxy-6-(2-sulfanylphenyl)-7H-indolo[2,1-a][2]benzazepine-10-carboxylic acid;N-methylmethanamine
CID 143764495
13-cyclohexyl-6-[2-(cyclopropanecarbonylamino)phenyl]-3-methoxy-7H-indolo[2,1-a][2]benzazepine-10-carboxylic acid
CID 25190007
13-cyclohexyl-3-methoxy-6-[3-morpholin-4-yl-6-(trifluoromethyl)-2-pyridinyl]-7H-indolo[2,1-a][2]benzazepine-10-carboxylic acid
CID 25189953
10-O-tert-butyl 6-O-methyl 13-cyclohexyl-3-methoxy-7H-indolo[2,1-a][2]benzazepine-6,10-dicarboxylate
CID 59837558
1-cyclobutyl-5-[13-cyclohexyl-3-methoxy-10-(propan-2-ylsulfanylcarbamoyl)-7H-indolo[2,1-a][2]benzazepin-6-yl]-3-methylpyrazole-4-carboxylic acid
CID 143891906
19-cyclohexyl-5-methoxy-9-methyl-10-oxo-9,12-diazatetracyclo[10.7.0.02,7.013,18]nonadeca-1(19),2(7),3,5,13(18),14,16-heptaene-15-carboxylic acid
CID 42640620
13-cyclohexyl-3-hydroxy-6-methoxycarbonyl-7H-indolo[2,1-a][2]benzazepine-10-carboxylic acid
CID 67109227
5-[13-cyclohexyl-10-[(formyl-oxo-propan-2-ylidene-λ6-sulfanyl)carbamoyl]-3-methoxy-7H-indolo[2,1-a][2]benzazepin-6-yl]-1-methyl-3-(trifluoromethyl)pyrazole-4-carboxylic acid
CID 90868080
methyl 13-cyclohexyl-3-methoxy-6-(4-methylpiperazin-1-yl)sulfonyl-7H-indolo[2,1-a][2]benzazepine-10-carboxylate
CID 59013656
13-cyclohexyl-10-(dimethylsulfamoylcarbamoyl)-3-methoxy-7H-indolo[2,1-a][2]benzazepine-6-carboxylic acid
CID 59682115
13-cyclohexyl-3-methoxy-6-[methyl-(2-morpholin-4-yl-2-oxoethyl)carbamoyl]-7H-indolo[2,1-a][2]benzazepine-10-carboxylic acid
CID 16667215

Frequently Asked Questions

What is the IUPAC name of 13-cyclohexyl-6-[2-fluoro-6-(trifluoromethyl)phenyl]-3-methoxy-7H-indolo[2,1-a][2]benzazepine-10-carboxylic acid?
The IUPAC name of 13-cyclohexyl-6-[2-fluoro-6-(trifluoromethyl)phenyl]-3-methoxy-7H-indolo[2,1-a][2]benzazepine-10-carboxylic acid (CID 25190011) is 13-cyclohexyl-6-[2-fluoro-6-(trifluoromethyl)phenyl]-3-methoxy-7H-indolo[2,1-a][2]benzazepine-10-carboxylic acid.
What is the SMILES notation for 13-cyclohexyl-6-[2-fluoro-6-(trifluoromethyl)phenyl]-3-methoxy-7H-indolo[2,1-a][2]benzazepine-10-carboxylic acid?
The canonical SMILES for 13-cyclohexyl-6-[2-fluoro-6-(trifluoromethyl)phenyl]-3-methoxy-7H-indolo[2,1-a][2]benzazepine-10-carboxylic acid is COc1ccc2c(c1)C=C(c1c(F)cccc1C(F)(F)F)Cn1c-2c(C2CCCCC2)c2ccc(C(=O)O)cc21.
What is the InChIKey of 13-cyclohexyl-6-[2-fluoro-6-(trifluoromethyl)phenyl]-3-methoxy-7H-indolo[2,1-a][2]benzazepine-10-carboxylic acid?
The InChIKey is ASXQRXUKCALYMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H27F4NO3/c1-40-22-11-13-23-20(15-22)14-21(29-25(32(34,35)36)8-5-9-26(29)33)17-37-27-16-19(31(38)39)10-12-24(27)28(30(23)37)18-6-3-2-4-7-18/h5,8-16,18H,2-4,6-7,17H2,1H3,(H,38,39).
What are the key properties of 13-cyclohexyl-6-[2-fluoro-6-(trifluoromethyl)phenyl]-3-methoxy-7H-indolo[2,1-a][2]benzazepine-10-carboxylic acid?
13-cyclohexyl-6-[2-fluoro-6-(trifluoromethyl)phenyl]-3-methoxy-7H-indolo[2,1-a][2]benzazepine-10-carboxylic acid has a molecular weight of 549.56 g/mol, XLogP of 8.77, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 13-cyclohexyl-6-[2-fluoro-6-(trifluoromethyl)phenyl]-3-methoxy-7H-indolo[2,1-a][2]benzazepine-10-carboxylic acid is sourced from PubChem (CID 25190011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).