13-cyclohexyl-3-methoxy-6-[2-morpholin-4-yl-5-(trifluoromethyl)phenyl]-7H-indolo[2,1-a][2]benzazepine-10-carboxylic acid

C36H35F3N2O4 — CID 66828037

IUPAC13-cyclohexyl-3-methoxy-6-[2-morpholin-4-yl-5-(trifluoromethyl)phenyl]-7H-indolo[2,1-a][2]benzazepine-10-carboxylic acid
SMILESCOc1ccc2c(c1)C=C(c1cc(C(F)(F)F)ccc1N1CCOCC1)Cn1c-2c(C2CCCCC2)c2ccc(C(=O)O)cc21
InChIInChI=1S/C36H35F3N2O4/c1-44-27-9-11-28-24(18-27)17-25(30-20-26(36(37,38)39)8-12-31(30)40-13-15-45-16-14-40)21-41-32-19-23(35(42)43)7-10-29(32)33(34(28)41)22-5-3-2-4-6-22/h7-12,17-20,22H,2-6,13-16,21H2,1H3,(H,42,43)
InChIKeyLHCWAVNLHUVKAW-UHFFFAOYSA-N
MW616.68 g/mol
LogP8.47
Rot. Bonds5

About 13-cyclohexyl-3-methoxy-6-[2-morpholin-4-yl-5-(trifluoromethyl)phenyl]-7H-indolo[2,1-a][2]benzazepine-10-carboxylic acid

13-cyclohexyl-3-methoxy-6-[2-morpholin-4-yl-5-(trifluoromethyl)phenyl]-7H-indolo[2,1-a][2]benzazepine-10-carboxylic acid (PubChem CID 66828037) has the molecular formula C36H35F3N2O4 and a molecular weight of 616.68 g/mol. Its IUPAC name is 13-cyclohexyl-3-methoxy-6-[2-morpholin-4-yl-5-(trifluoromethyl)phenyl]-7H-indolo[2,1-a][2]benzazepine-10-carboxylic acid.

Molecular Properties

Compound Name13-cyclohexyl-3-methoxy-6-[2-morpholin-4-yl-5-(trifluoromethyl)phenyl]-7H-indolo[2,1-a][2]benzazepine-10-carboxylic acid
PubChem CID66828037
Molecular FormulaC36H35F3N2O4
Molecular Weight616.68 g/mol
Exact Mass616.25
IUPAC Name13-cyclohexyl-3-methoxy-6-[2-morpholin-4-yl-5-(trifluoromethyl)phenyl]-7H-indolo[2,1-a][2]benzazepine-10-carboxylic acid
SMILESCOc1ccc2c(c1)C=C(c1cc(C(F)(F)F)ccc1N1CCOCC1)Cn1c-2c(C2CCCCC2)c2ccc(C(=O)O)cc21
InChIInChI=1S/C36H35F3N2O4/c1-44-27-9-11-28-24(18-27)17-25(30-20-26(36(37,38)39)8-12-31(30)40-13-15-45-16-14-40)21-41-32-19-23(35(42)43)7-10-29(32)33(34(28)41)22-5-3-2-4-6-22/h7-12,17-20,22H,2-6,13-16,21H2,1H3,(H,42,43)
InChIKeyLHCWAVNLHUVKAW-UHFFFAOYSA-N
XLogP8.47
TPSA63.93 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500616.68
LogP ≤ 58.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 13-cyclohexyl-3-methoxy-6-[2-morpholin-4-yl-5-(trifluoromethyl)phenyl]-7H-indolo[2,1-a][2]benzazepine-10-carboxylic acid?
The IUPAC name of 13-cyclohexyl-3-methoxy-6-[2-morpholin-4-yl-5-(trifluoromethyl)phenyl]-7H-indolo[2,1-a][2]benzazepine-10-carboxylic acid (CID 66828037) is 13-cyclohexyl-3-methoxy-6-[2-morpholin-4-yl-5-(trifluoromethyl)phenyl]-7H-indolo[2,1-a][2]benzazepine-10-carboxylic acid.
What is the SMILES notation for 13-cyclohexyl-3-methoxy-6-[2-morpholin-4-yl-5-(trifluoromethyl)phenyl]-7H-indolo[2,1-a][2]benzazepine-10-carboxylic acid?
The canonical SMILES for 13-cyclohexyl-3-methoxy-6-[2-morpholin-4-yl-5-(trifluoromethyl)phenyl]-7H-indolo[2,1-a][2]benzazepine-10-carboxylic acid is COc1ccc2c(c1)C=C(c1cc(C(F)(F)F)ccc1N1CCOCC1)Cn1c-2c(C2CCCCC2)c2ccc(C(=O)O)cc21.
What is the InChIKey of 13-cyclohexyl-3-methoxy-6-[2-morpholin-4-yl-5-(trifluoromethyl)phenyl]-7H-indolo[2,1-a][2]benzazepine-10-carboxylic acid?
The InChIKey is LHCWAVNLHUVKAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H35F3N2O4/c1-44-27-9-11-28-24(18-27)17-25(30-20-26(36(37,38)39)8-12-31(30)40-13-15-45-16-14-40)21-41-32-19-23(35(42)43)7-10-29(32)33(34(28)41)22-5-3-2-4-6-22/h7-12,17-20,22H,2-6,13-16,21H2,1H3,(H,42,43).
What are the key properties of 13-cyclohexyl-3-methoxy-6-[2-morpholin-4-yl-5-(trifluoromethyl)phenyl]-7H-indolo[2,1-a][2]benzazepine-10-carboxylic acid?
13-cyclohexyl-3-methoxy-6-[2-morpholin-4-yl-5-(trifluoromethyl)phenyl]-7H-indolo[2,1-a][2]benzazepine-10-carboxylic acid has a molecular weight of 616.68 g/mol, XLogP of 8.47, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 13-cyclohexyl-3-methoxy-6-[2-morpholin-4-yl-5-(trifluoromethyl)phenyl]-7H-indolo[2,1-a][2]benzazepine-10-carboxylic acid is sourced from PubChem (CID 66828037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).