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

C34H35FN2O5 — CID 66795117

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

methyl (2S)-2-[(13-cyclohexyl-3-methoxy-6,7-dihydroindolo[1,2-d][1,4]benzoxazepine-10-carbonyl)amino]-3-(4-fluorophenyl)propanoate (PubChem CID 66795117) has the molecular formula C34H35FN2O5 and a molecular weight of 570.66 g/mol. Its IUPAC name is methyl (2S)-2-[(13-cyclohexyl-3-methoxy-6,7-dihydroindolo[1,2-d][1,4]benzoxazepine-10-carbonyl)amino]-3-(4-fluorophenyl)propanoate.

Molecular Properties

• Compound Name: methyl (2S)-2-[(13-cyclohexyl-3-methoxy-6,7-dihydroindolo[1,2-d][1,4]benzoxazepine-10-carbonyl)amino]-3-(4-fluorophenyl)propanoate
• PubChem CID: 66795117
• Molecular Formula: C34H35FN2O5
• Molecular Weight: 570.66 g/mol
• Exact Mass: 570.25
• IUPAC Name: methyl (2S)-2-[(13-cyclohexyl-3-methoxy-6,7-dihydroindolo[1,2-d][1,4]benzoxazepine-10-carbonyl)amino]-3-(4-fluorophenyl)propanoate
• SMILES: COC(=O)[C@H](Cc1ccc(F)cc1)NC(=O)c1ccc2c(C3CCCCC3)c3n(c2c1)CCOc1cc(OC)ccc1-3
• InChI: InChI=1S/C34H35FN2O5/c1-40-25-13-15-27-30(20-25)42-17-16-37-29-19-23(10-14-26(29)31(32(27)37)22-6-4-3-5-7-22)33(38)36-28(34(39)41-2)18-21-8-11-24(35)12-9-21/h8-15,19-20,22,28H,3-7,16-18H2,1-2H3,(H,36,38)/t28-/m0/s1
• InChIKey: UYFQHALHYAVFCW-NDEPHWFRSA-N
• XLogP: 6.41
• TPSA: 78.79 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	570.66
LogP ≤ 5	6.41
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-[(13-cyclohexyl-3-methoxy-6,7-dihydroindolo[1,2-d][1,4]benzoxazepine-10-carbonyl)amino]-3-(4-fluorophenyl)propanoate?

The IUPAC name of methyl (2S)-2-[(13-cyclohexyl-3-methoxy-6,7-dihydroindolo[1,2-d][1,4]benzoxazepine-10-carbonyl)amino]-3-(4-fluorophenyl)propanoate (CID 66795117) is methyl (2S)-2-[(13-cyclohexyl-3-methoxy-6,7-dihydroindolo[1,2-d][1,4]benzoxazepine-10-carbonyl)amino]-3-(4-fluorophenyl)propanoate.

What is the SMILES notation for methyl (2S)-2-[(13-cyclohexyl-3-methoxy-6,7-dihydroindolo[1,2-d][1,4]benzoxazepine-10-carbonyl)amino]-3-(4-fluorophenyl)propanoate?

The canonical SMILES for methyl (2S)-2-[(13-cyclohexyl-3-methoxy-6,7-dihydroindolo[1,2-d][1,4]benzoxazepine-10-carbonyl)amino]-3-(4-fluorophenyl)propanoate is COC(=O)[C@H](Cc1ccc(F)cc1)NC(=O)c1ccc2c(C3CCCCC3)c3n(c2c1)CCOc1cc(OC)ccc1-3.

What is the InChIKey of methyl (2S)-2-[(13-cyclohexyl-3-methoxy-6,7-dihydroindolo[1,2-d][1,4]benzoxazepine-10-carbonyl)amino]-3-(4-fluorophenyl)propanoate?

The InChIKey is UYFQHALHYAVFCW-NDEPHWFRSA-N. The full InChI is InChI=1S/C34H35FN2O5/c1-40-25-13-15-27-30(20-25)42-17-16-37-29-19-23(10-14-26(29)31(32(27)37)22-6-4-3-5-7-22)33(38)36-28(34(39)41-2)18-21-8-11-24(35)12-9-21/h8-15,19-20,22,28H,3-7,16-18H2,1-2H3,(H,36,38)/t28-/m0/s1.

What are the key properties of methyl (2S)-2-[(13-cyclohexyl-3-methoxy-6,7-dihydroindolo[1,2-d][1,4]benzoxazepine-10-carbonyl)amino]-3-(4-fluorophenyl)propanoate?

methyl (2S)-2-[(13-cyclohexyl-3-methoxy-6,7-dihydroindolo[1,2-d][1,4]benzoxazepine-10-carbonyl)amino]-3-(4-fluorophenyl)propanoate has a molecular weight of 570.66 g/mol, XLogP of 6.41, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (2S)-2-[(13-cyclohexyl-3-methoxy-6,7-dihydroindolo[1,2-d][1,4]benzoxazepine-10-carbonyl)amino]-3-(4-fluorophenyl)propanoate is sourced from PubChem (CID 66795117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).