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

C34H35FN2O5 — CID 66795118

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

(2S)-2-[(13-cyclohexyl-3-methoxy-6,7-dihydroindolo[1,2-d][1,4]benzoxazepine-10-carbonyl)amino]-3-(4-fluorophenyl)-2-methylpropanoic acid (PubChem CID 66795118) has the molecular formula C34H35FN2O5 and a molecular weight of 570.66 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)-2-methylpropanoic 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)-2-methylpropanoic acid
• PubChem CID: 66795118
• Molecular Formula: C34H35FN2O5
• Molecular Weight: 570.66 g/mol
• Exact Mass: 570.25
• IUPAC Name: (2S)-2-[(13-cyclohexyl-3-methoxy-6,7-dihydroindolo[1,2-d][1,4]benzoxazepine-10-carbonyl)amino]-3-(4-fluorophenyl)-2-methylpropanoic acid
• SMILES: COc1ccc2c(c1)OCCn1c-2c(C2CCCCC2)c2ccc(C(=O)N[C@@](C)(Cc3ccc(F)cc3)C(=O)O)cc21
• InChI: InChI=1S/C34H35FN2O5/c1-34(33(39)40,20-21-8-11-24(35)12-9-21)36-32(38)23-10-14-26-28(18-23)37-16-17-42-29-19-25(41-2)13-15-27(29)31(37)30(26)22-6-4-3-5-7-22/h8-15,18-19,22H,3-7,16-17,20H2,1-2H3,(H,36,38)(H,39,40)/t34-/m0/s1
• InChIKey: ANCWKIJVLJRYSN-UMSFTDKQSA-N
• XLogP: 6.71
• TPSA: 89.79 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	570.66
LogP ≤ 5	6.71
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)-2-methylpropanoic 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)-2-methylpropanoic acid (CID 66795118) is (2S)-2-[(13-cyclohexyl-3-methoxy-6,7-dihydroindolo[1,2-d][1,4]benzoxazepine-10-carbonyl)amino]-3-(4-fluorophenyl)-2-methylpropanoic 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)-2-methylpropanoic 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)-2-methylpropanoic acid is COc1ccc2c(c1)OCCn1c-2c(C2CCCCC2)c2ccc(C(=O)N[C@@](C)(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)-2-methylpropanoic acid?

The InChIKey is ANCWKIJVLJRYSN-UMSFTDKQSA-N. The full InChI is InChI=1S/C34H35FN2O5/c1-34(33(39)40,20-21-8-11-24(35)12-9-21)36-32(38)23-10-14-26-28(18-23)37-16-17-42-29-19-25(41-2)13-15-27(29)31(37)30(26)22-6-4-3-5-7-22/h8-15,18-19,22H,3-7,16-17,20H2,1-2H3,(H,36,38)(H,39,40)/t34-/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)-2-methylpropanoic acid?

(2S)-2-[(13-cyclohexyl-3-methoxy-6,7-dihydroindolo[1,2-d][1,4]benzoxazepine-10-carbonyl)amino]-3-(4-fluorophenyl)-2-methylpropanoic acid has a molecular weight of 570.66 g/mol, XLogP of 6.71, 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)-2-methylpropanoic acid is sourced from PubChem (CID 66795118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).