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

C33H33FN2O5 — CID 68785398

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

(2S)-2-[(13-cyclohexyl-3-methoxy-6,7-dihydroindolo[1,2-d][1,4]benzoxazepine-10-carbonyl)amino]-3-(4-fluorophenyl)propanoic acid (PubChem CID 68785398) has the molecular formula C33H33FN2O5 and a molecular weight of 556.63 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-(4-fluorophenyl)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-(4-fluorophenyl)propanoic acid
• PubChem CID: 68785398
• Molecular Formula: C33H33FN2O5
• Molecular Weight: 556.63 g/mol
• Exact Mass: 556.24
• IUPAC Name: (2S)-2-[(13-cyclohexyl-3-methoxy-6,7-dihydroindolo[1,2-d][1,4]benzoxazepine-10-carbonyl)amino]-3-(4-fluorophenyl)propanoic acid
• SMILES: COc1ccc2c(c1)OCCn1c-2c(C2CCCCC2)c2ccc(C(=O)N[C@@H](Cc3ccc(F)cc3)C(=O)O)cc21
• InChI: InChI=1S/C33H33FN2O5/c1-40-24-12-14-26-29(19-24)41-16-15-36-28-18-22(9-13-25(28)30(31(26)36)21-5-3-2-4-6-21)32(37)35-27(33(38)39)17-20-7-10-23(34)11-8-20/h7-14,18-19,21,27H,2-6,15-17H2,1H3,(H,35,37)(H,38,39)/t27-/m0/s1
• InChIKey: UWMIBSBHBSXIPG-MHZLTWQESA-N
• XLogP: 6.32
• TPSA: 89.79 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	556.63
LogP ≤ 5	6.32
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

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-(4-fluorophenyl)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-(4-fluorophenyl)propanoic acid (CID 68785398) is (2S)-2-[(13-cyclohexyl-3-methoxy-6,7-dihydroindolo[1,2-d][1,4]benzoxazepine-10-carbonyl)amino]-3-(4-fluorophenyl)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-(4-fluorophenyl)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-(4-fluorophenyl)propanoic acid is COc1ccc2c(c1)OCCn1c-2c(C2CCCCC2)c2ccc(C(=O)N[C@@H](Cc3ccc(F)cc3)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-(4-fluorophenyl)propanoic acid?

The InChIKey is UWMIBSBHBSXIPG-MHZLTWQESA-N. The full InChI is InChI=1S/C33H33FN2O5/c1-40-24-12-14-26-29(19-24)41-16-15-36-28-18-22(9-13-25(28)30(31(26)36)21-5-3-2-4-6-21)32(37)35-27(33(38)39)17-20-7-10-23(34)11-8-20/h7-14,18-19,21,27H,2-6,15-17H2,1H3,(H,35,37)(H,38,39)/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-(4-fluorophenyl)propanoic acid?

(2S)-2-[(13-cyclohexyl-3-methoxy-6,7-dihydroindolo[1,2-d][1,4]benzoxazepine-10-carbonyl)amino]-3-(4-fluorophenyl)propanoic acid has a molecular weight of 556.63 g/mol, XLogP of 6.32, 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-(4-fluorophenyl)propanoic acid is sourced from PubChem (CID 68785398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).