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

C34H35FN2O6 — CID 23152669

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

methyl 2-[(13-cyclohexyl-3-methoxy-6,7-dihydroindolo[1,2-d][1,4]benzoxazepine-10-carbonyl)amino]-3-(3-fluoro-4-hydroxyphenyl)propanoate (PubChem CID 23152669) has the molecular formula C34H35FN2O6 and a molecular weight of 586.66 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-(3-fluoro-4-hydroxyphenyl)propanoate.

Molecular Properties

• Compound Name: methyl 2-[(13-cyclohexyl-3-methoxy-6,7-dihydroindolo[1,2-d][1,4]benzoxazepine-10-carbonyl)amino]-3-(3-fluoro-4-hydroxyphenyl)propanoate
• PubChem CID: 23152669
• Molecular Formula: C34H35FN2O6
• Molecular Weight: 586.66 g/mol
• Exact Mass: 586.25
• IUPAC Name: methyl 2-[(13-cyclohexyl-3-methoxy-6,7-dihydroindolo[1,2-d][1,4]benzoxazepine-10-carbonyl)amino]-3-(3-fluoro-4-hydroxyphenyl)propanoate
• SMILES: COC(=O)C(Cc1ccc(O)c(F)c1)NC(=O)c1ccc2c(C3CCCCC3)c3n(c2c1)CCOc1cc(OC)ccc1-3
• InChI: InChI=1S/C34H35FN2O6/c1-41-23-10-12-25-30(19-23)43-15-14-37-28-18-22(9-11-24(28)31(32(25)37)21-6-4-3-5-7-21)33(39)36-27(34(40)42-2)17-20-8-13-29(38)26(35)16-20/h8-13,16,18-19,21,27,38H,3-7,14-15,17H2,1-2H3,(H,36,39)
• InChIKey: PVKNONKGSCHHJN-UHFFFAOYSA-N
• XLogP: 6.12
• TPSA: 99.02 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	586.66
LogP ≤ 5	6.12
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

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-(3-fluoro-4-hydroxyphenyl)propanoate?

The IUPAC name of methyl 2-[(13-cyclohexyl-3-methoxy-6,7-dihydroindolo[1,2-d][1,4]benzoxazepine-10-carbonyl)amino]-3-(3-fluoro-4-hydroxyphenyl)propanoate (CID 23152669) is methyl 2-[(13-cyclohexyl-3-methoxy-6,7-dihydroindolo[1,2-d][1,4]benzoxazepine-10-carbonyl)amino]-3-(3-fluoro-4-hydroxyphenyl)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-(3-fluoro-4-hydroxyphenyl)propanoate?

The canonical SMILES for methyl 2-[(13-cyclohexyl-3-methoxy-6,7-dihydroindolo[1,2-d][1,4]benzoxazepine-10-carbonyl)amino]-3-(3-fluoro-4-hydroxyphenyl)propanoate is COC(=O)C(Cc1ccc(O)c(F)c1)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-(3-fluoro-4-hydroxyphenyl)propanoate?

The InChIKey is PVKNONKGSCHHJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H35FN2O6/c1-41-23-10-12-25-30(19-23)43-15-14-37-28-18-22(9-11-24(28)31(32(25)37)21-6-4-3-5-7-21)33(39)36-27(34(40)42-2)17-20-8-13-29(38)26(35)16-20/h8-13,16,18-19,21,27,38H,3-7,14-15,17H2,1-2H3,(H,36,39).

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-(3-fluoro-4-hydroxyphenyl)propanoate?

methyl 2-[(13-cyclohexyl-3-methoxy-6,7-dihydroindolo[1,2-d][1,4]benzoxazepine-10-carbonyl)amino]-3-(3-fluoro-4-hydroxyphenyl)propanoate has a molecular weight of 586.66 g/mol, XLogP of 6.12, 7 rotatable bonds, 2 hydrogen bond donors, and 7 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-(3-fluoro-4-hydroxyphenyl)propanoate is sourced from PubChem (CID 23152669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).