13-cyclohexyl-3-methoxy-6-[4-(2-oxa-5-azabicyclo[2.2.1]heptane-5-carbonyl)-1-(2,2,2-trifluoroethyl)pyrazol-5-yl]-N-propan-2-ylsulfonyl-7H-indolo[2,1-a][2]benzazepine-10-carboxamide

C39H42F3N5O6S — CID 46893950

About 13-cyclohexyl-3-methoxy-6-[4-(2-oxa-5-azabicyclo[2.2.1]heptane-5-carbonyl)-1-(2,2,2-trifluoroethyl)pyrazol-5-yl]-N-propan-2-ylsulfonyl-7H-indolo[2,1-a][2]benzazepine-10-carboxamide

13-cyclohexyl-3-methoxy-6-[4-(2-oxa-5-azabicyclo[2.2.1]heptane-5-carbonyl)-1-(2,2,2-trifluoroethyl)pyrazol-5-yl]-N-propan-2-ylsulfonyl-7H-indolo[2,1-a][2]benzazepine-10-carboxamide (PubChem CID 46893950) has the molecular formula C39H42F3N5O6S and a molecular weight of 765.86 g/mol. Its IUPAC name is 13-cyclohexyl-3-methoxy-6-[4-(2-oxa-5-azabicyclo[2.2.1]heptane-5-carbonyl)-1-(2,2,2-trifluoroethyl)pyrazol-5-yl]-N-propan-2-ylsulfonyl-7H-indolo[2,1-a][2]benzazepine-10-carboxamide.

Molecular Properties

• Compound Name: 13-cyclohexyl-3-methoxy-6-[4-(2-oxa-5-azabicyclo[2.2.1]heptane-5-carbonyl)-1-(2,2,2-trifluoroethyl)pyrazol-5-yl]-N-propan-2-ylsulfonyl-7H-indolo[2,1-a][2]benzazepine-10-carboxamide
• PubChem CID: 46893950
• Molecular Formula: C39H42F3N5O6S
• Molecular Weight: 765.86 g/mol
• Exact Mass: 765.28
• IUPAC Name: 13-cyclohexyl-3-methoxy-6-[4-(2-oxa-5-azabicyclo[2.2.1]heptane-5-carbonyl)-1-(2,2,2-trifluoroethyl)pyrazol-5-yl]-N-propan-2-ylsulfonyl-7H-indolo[2,1-a][2]benzazepine-10-carboxamide
• SMILES: COc1ccc2c(c1)C=C(c1c(C(=O)N3CC4CC3CO4)cnn1CC(F)(F)F)Cn1c-2c(C2CCCCC2)c2ccc(C(=O)NS(=O)(=O)C(C)C)cc21
• InChI: InChI=1S/C39H42F3N5O6S/c1-22(2)54(50,51)44-37(48)24-9-11-31-33(15-24)46-18-26(13-25-14-28(52-3)10-12-30(25)36(46)34(31)23-7-5-4-6-8-23)35-32(17-43-47(35)21-39(40,41)42)38(49)45-19-29-16-27(45)20-53-29/h9-15,17,22-23,27,29H,4-8,16,18-21H2,1-3H3,(H,44,48)
• InChIKey: MAQRQDXTMVKLRW-UHFFFAOYSA-N
• XLogP: 6.76
• TPSA: 124.76 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	765.86
LogP ≤ 5	6.76
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 13-cyclohexyl-3-methoxy-6-[4-(2-oxa-5-azabicyclo[2.2.1]heptane-5-carbonyl)-1-(2,2,2-trifluoroethyl)pyrazol-5-yl]-N-propan-2-ylsulfonyl-7H-indolo[2,1-a][2]benzazepine-10-carboxamide?

The IUPAC name of 13-cyclohexyl-3-methoxy-6-[4-(2-oxa-5-azabicyclo[2.2.1]heptane-5-carbonyl)-1-(2,2,2-trifluoroethyl)pyrazol-5-yl]-N-propan-2-ylsulfonyl-7H-indolo[2,1-a][2]benzazepine-10-carboxamide (CID 46893950) is 13-cyclohexyl-3-methoxy-6-[4-(2-oxa-5-azabicyclo[2.2.1]heptane-5-carbonyl)-1-(2,2,2-trifluoroethyl)pyrazol-5-yl]-N-propan-2-ylsulfonyl-7H-indolo[2,1-a][2]benzazepine-10-carboxamide.

What is the SMILES notation for 13-cyclohexyl-3-methoxy-6-[4-(2-oxa-5-azabicyclo[2.2.1]heptane-5-carbonyl)-1-(2,2,2-trifluoroethyl)pyrazol-5-yl]-N-propan-2-ylsulfonyl-7H-indolo[2,1-a][2]benzazepine-10-carboxamide?

The canonical SMILES for 13-cyclohexyl-3-methoxy-6-[4-(2-oxa-5-azabicyclo[2.2.1]heptane-5-carbonyl)-1-(2,2,2-trifluoroethyl)pyrazol-5-yl]-N-propan-2-ylsulfonyl-7H-indolo[2,1-a][2]benzazepine-10-carboxamide is COc1ccc2c(c1)C=C(c1c(C(=O)N3CC4CC3CO4)cnn1CC(F)(F)F)Cn1c-2c(C2CCCCC2)c2ccc(C(=O)NS(=O)(=O)C(C)C)cc21.

What is the InChIKey of 13-cyclohexyl-3-methoxy-6-[4-(2-oxa-5-azabicyclo[2.2.1]heptane-5-carbonyl)-1-(2,2,2-trifluoroethyl)pyrazol-5-yl]-N-propan-2-ylsulfonyl-7H-indolo[2,1-a][2]benzazepine-10-carboxamide?

The InChIKey is MAQRQDXTMVKLRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H42F3N5O6S/c1-22(2)54(50,51)44-37(48)24-9-11-31-33(15-24)46-18-26(13-25-14-28(52-3)10-12-30(25)36(46)34(31)23-7-5-4-6-8-23)35-32(17-43-47(35)21-39(40,41)42)38(49)45-19-29-16-27(45)20-53-29/h9-15,17,22-23,27,29H,4-8,16,18-21H2,1-3H3,(H,44,48).

What are the key properties of 13-cyclohexyl-3-methoxy-6-[4-(2-oxa-5-azabicyclo[2.2.1]heptane-5-carbonyl)-1-(2,2,2-trifluoroethyl)pyrazol-5-yl]-N-propan-2-ylsulfonyl-7H-indolo[2,1-a][2]benzazepine-10-carboxamide?

13-cyclohexyl-3-methoxy-6-[4-(2-oxa-5-azabicyclo[2.2.1]heptane-5-carbonyl)-1-(2,2,2-trifluoroethyl)pyrazol-5-yl]-N-propan-2-ylsulfonyl-7H-indolo[2,1-a][2]benzazepine-10-carboxamide has a molecular weight of 765.86 g/mol, XLogP of 6.76, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 13-cyclohexyl-3-methoxy-6-[4-(2-oxa-5-azabicyclo[2.2.1]heptane-5-carbonyl)-1-(2,2,2-trifluoroethyl)pyrazol-5-yl]-N-propan-2-ylsulfonyl-7H-indolo[2,1-a][2]benzazepine-10-carboxamide is sourced from PubChem (CID 46893950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).