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

C35H35F3N2O5 — CID 23152873

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

methyl 2-[(13-cyclohexyl-3-methoxy-6,7-dihydroindolo[1,2-d][1,4]benzoxazepine-10-carbonyl)amino]-3-[4-(trifluoromethyl)phenyl]propanoate (PubChem CID 23152873) has the molecular formula C35H35F3N2O5 and a molecular weight of 620.67 g/mol. Its IUPAC name is methyl 2-[(13-cyclohexyl-3-methoxy-6,7-dihydroindolo[1,2-d][1,4]benzoxazepine-10-carbonyl)amino]-3-[4-(trifluoromethyl)phenyl]propanoate.

Molecular Properties

• Compound Name: methyl 2-[(13-cyclohexyl-3-methoxy-6,7-dihydroindolo[1,2-d][1,4]benzoxazepine-10-carbonyl)amino]-3-[4-(trifluoromethyl)phenyl]propanoate
• PubChem CID: 23152873
• Molecular Formula: C35H35F3N2O5
• Molecular Weight: 620.67 g/mol
• Exact Mass: 620.25
• IUPAC Name: methyl 2-[(13-cyclohexyl-3-methoxy-6,7-dihydroindolo[1,2-d][1,4]benzoxazepine-10-carbonyl)amino]-3-[4-(trifluoromethyl)phenyl]propanoate
• SMILES: COC(=O)C(Cc1ccc(C(F)(F)F)cc1)NC(=O)c1ccc2c(C3CCCCC3)c3n(c2c1)CCOc1cc(OC)ccc1-3
• InChI: InChI=1S/C35H35F3N2O5/c1-43-25-13-15-27-30(20-25)45-17-16-40-29-19-23(10-14-26(29)31(32(27)40)22-6-4-3-5-7-22)33(41)39-28(34(42)44-2)18-21-8-11-24(12-9-21)35(36,37)38/h8-15,19-20,22,28H,3-7,16-18H2,1-2H3,(H,39,41)
• InChIKey: OQPUYSUQROZMGB-UHFFFAOYSA-N
• XLogP: 7.29
• TPSA: 78.79 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	620.67
LogP ≤ 5	7.29
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of methyl 2-[(13-cyclohexyl-3-methoxy-6,7-dihydroindolo[1,2-d][1,4]benzoxazepine-10-carbonyl)amino]-3-[4-(trifluoromethyl)phenyl]propanoate (CID 23152873) is methyl 2-[(13-cyclohexyl-3-methoxy-6,7-dihydroindolo[1,2-d][1,4]benzoxazepine-10-carbonyl)amino]-3-[4-(trifluoromethyl)phenyl]propanoate.

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

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

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

The InChIKey is OQPUYSUQROZMGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H35F3N2O5/c1-43-25-13-15-27-30(20-25)45-17-16-40-29-19-23(10-14-26(29)31(32(27)40)22-6-4-3-5-7-22)33(41)39-28(34(42)44-2)18-21-8-11-24(12-9-21)35(36,37)38/h8-15,19-20,22,28H,3-7,16-18H2,1-2H3,(H,39,41).

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

methyl 2-[(13-cyclohexyl-3-methoxy-6,7-dihydroindolo[1,2-d][1,4]benzoxazepine-10-carbonyl)amino]-3-[4-(trifluoromethyl)phenyl]propanoate has a molecular weight of 620.67 g/mol, XLogP of 7.29, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-[(13-cyclohexyl-3-methoxy-6,7-dihydroindolo[1,2-d][1,4]benzoxazepine-10-carbonyl)amino]-3-[4-(trifluoromethyl)phenyl]propanoate is sourced from PubChem (CID 23152873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).