(2S)-2-[(13-cyclohexyl-3-methoxy-6,7-dihydroindolo[1,2-d][1,4]benzoxazepine-10-carbonyl)amino]-3-[3-(trifluoromethyl)phenyl]propanoic acid

C34H33F3N2O5 — CID 66795431

IUPAC(2S)-2-[(13-cyclohexyl-3-methoxy-6,7-dihydroindolo[1,2-d][1,4]benzoxazepine-10-carbonyl)amino]-3-[3-(trifluoromethyl)phenyl]propanoic acid
SMILESCOc1ccc2c(c1)OCCn1c-2c(C2CCCCC2)c2ccc(C(=O)N[C@@H](Cc3cccc(C(F)(F)F)c3)C(=O)O)cc21
InChIInChI=1S/C34H33F3N2O5/c1-43-24-11-13-26-29(19-24)44-15-14-39-28-18-22(10-12-25(28)30(31(26)39)21-7-3-2-4-8-21)32(40)38-27(33(41)42)17-20-6-5-9-23(16-20)34(35,36)37/h5-6,9-13,16,18-19,21,27H,2-4,7-8,14-15,17H2,1H3,(H,38,40)(H,41,42)/t27-/m0/s1
InChIKeyUSRAMKNLBKTYNH-MHZLTWQESA-N
MW606.64 g/mol
LogP7.20
Rot. Bonds7

About (2S)-2-[(13-cyclohexyl-3-methoxy-6,7-dihydroindolo[1,2-d][1,4]benzoxazepine-10-carbonyl)amino]-3-[3-(trifluoromethyl)phenyl]propanoic acid

(2S)-2-[(13-cyclohexyl-3-methoxy-6,7-dihydroindolo[1,2-d][1,4]benzoxazepine-10-carbonyl)amino]-3-[3-(trifluoromethyl)phenyl]propanoic acid (PubChem CID 66795431) has the molecular formula C34H33F3N2O5 and a molecular weight of 606.64 g/mol. Its IUPAC name is (2S)-2-[(13-cyclohexyl-3-methoxy-6,7-dihydroindolo[1,2-d][1,4]benzoxazepine-10-carbonyl)amino]-3-[3-(trifluoromethyl)phenyl]propanoic acid.

Molecular Properties

Compound Name(2S)-2-[(13-cyclohexyl-3-methoxy-6,7-dihydroindolo[1,2-d][1,4]benzoxazepine-10-carbonyl)amino]-3-[3-(trifluoromethyl)phenyl]propanoic acid
PubChem CID66795431
Molecular FormulaC34H33F3N2O5
Molecular Weight606.64 g/mol
Exact Mass606.23
IUPAC Name(2S)-2-[(13-cyclohexyl-3-methoxy-6,7-dihydroindolo[1,2-d][1,4]benzoxazepine-10-carbonyl)amino]-3-[3-(trifluoromethyl)phenyl]propanoic acid
SMILESCOc1ccc2c(c1)OCCn1c-2c(C2CCCCC2)c2ccc(C(=O)N[C@@H](Cc3cccc(C(F)(F)F)c3)C(=O)O)cc21
InChIInChI=1S/C34H33F3N2O5/c1-43-24-11-13-26-29(19-24)44-15-14-39-28-18-22(10-12-25(28)30(31(26)39)21-7-3-2-4-8-21)32(40)38-27(33(41)42)17-20-6-5-9-23(16-20)34(35,36)37/h5-6,9-13,16,18-19,21,27H,2-4,7-8,14-15,17H2,1H3,(H,38,40)(H,41,42)/t27-/m0/s1
InChIKeyUSRAMKNLBKTYNH-MHZLTWQESA-N
XLogP7.20
TPSA89.79 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500606.64
LogP ≤ 57.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze (2S)-2-[(13-cyclohexyl-3-methoxy-6,7-dihydroindolo[1,2-d][1,4]benzoxazepine-10-carbonyl)amino]-3-[3-(trifluoromethyl)phenyl]propanoic acid with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(13-cyclohexyl-3-methoxy-6,7-dihydroindolo[1,2-d][1,4]benzoxazepine-10-carbonyl)amino]-3-[3-(trifluoromethyl)phenyl]propanoic acid?
The IUPAC name of (2S)-2-[(13-cyclohexyl-3-methoxy-6,7-dihydroindolo[1,2-d][1,4]benzoxazepine-10-carbonyl)amino]-3-[3-(trifluoromethyl)phenyl]propanoic acid (CID 66795431) is (2S)-2-[(13-cyclohexyl-3-methoxy-6,7-dihydroindolo[1,2-d][1,4]benzoxazepine-10-carbonyl)amino]-3-[3-(trifluoromethyl)phenyl]propanoic acid.
What is the SMILES notation for (2S)-2-[(13-cyclohexyl-3-methoxy-6,7-dihydroindolo[1,2-d][1,4]benzoxazepine-10-carbonyl)amino]-3-[3-(trifluoromethyl)phenyl]propanoic acid?
The canonical SMILES for (2S)-2-[(13-cyclohexyl-3-methoxy-6,7-dihydroindolo[1,2-d][1,4]benzoxazepine-10-carbonyl)amino]-3-[3-(trifluoromethyl)phenyl]propanoic acid is COc1ccc2c(c1)OCCn1c-2c(C2CCCCC2)c2ccc(C(=O)N[C@@H](Cc3cccc(C(F)(F)F)c3)C(=O)O)cc21.
What is the InChIKey of (2S)-2-[(13-cyclohexyl-3-methoxy-6,7-dihydroindolo[1,2-d][1,4]benzoxazepine-10-carbonyl)amino]-3-[3-(trifluoromethyl)phenyl]propanoic acid?
The InChIKey is USRAMKNLBKTYNH-MHZLTWQESA-N. The full InChI is InChI=1S/C34H33F3N2O5/c1-43-24-11-13-26-29(19-24)44-15-14-39-28-18-22(10-12-25(28)30(31(26)39)21-7-3-2-4-8-21)32(40)38-27(33(41)42)17-20-6-5-9-23(16-20)34(35,36)37/h5-6,9-13,16,18-19,21,27H,2-4,7-8,14-15,17H2,1H3,(H,38,40)(H,41,42)/t27-/m0/s1.
What are the key properties of (2S)-2-[(13-cyclohexyl-3-methoxy-6,7-dihydroindolo[1,2-d][1,4]benzoxazepine-10-carbonyl)amino]-3-[3-(trifluoromethyl)phenyl]propanoic acid?
(2S)-2-[(13-cyclohexyl-3-methoxy-6,7-dihydroindolo[1,2-d][1,4]benzoxazepine-10-carbonyl)amino]-3-[3-(trifluoromethyl)phenyl]propanoic acid has a molecular weight of 606.64 g/mol, XLogP of 7.20, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(13-cyclohexyl-3-methoxy-6,7-dihydroindolo[1,2-d][1,4]benzoxazepine-10-carbonyl)amino]-3-[3-(trifluoromethyl)phenyl]propanoic acid is sourced from PubChem (CID 66795431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).