(1-methylcyclopropyl) N-[(1S,4R,6S,7Z,11R,13R,14S,18R)-4-(cyclopropylsulfonylcarbamoyl)-18-(7-fluoro-5-methoxyisoquinolin-1-yl)oxy-11,13-dimethyl-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]-N-methylcarbamate

C39H50FN5O9S — CID 140606426

About (1-methylcyclopropyl) N-[(1S,4R,6S,7Z,11R,13R,14S,18R)-4-(cyclopropylsulfonylcarbamoyl)-18-(7-fluoro-5-methoxyisoquinolin-1-yl)oxy-11,13-dimethyl-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]-N-methylcarbamate

(1-methylcyclopropyl) N-[(1S,4R,6S,7Z,11R,13R,14S,18R)-4-(cyclopropylsulfonylcarbamoyl)-18-(7-fluoro-5-methoxyisoquinolin-1-yl)oxy-11,13-dimethyl-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]-N-methylcarbamate (PubChem CID 140606426) has the molecular formula C39H50FN5O9S and a molecular weight of 783.92 g/mol. Its IUPAC name is (1-methylcyclopropyl) N-[(1S,4R,6S,7Z,11R,13R,14S,18R)-4-(cyclopropylsulfonylcarbamoyl)-18-(7-fluoro-5-methoxyisoquinolin-1-yl)oxy-11,13-dimethyl-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]-N-methylcarbamate.

Molecular Properties

• Compound Name: (1-methylcyclopropyl) N-[(1S,4R,6S,7Z,11R,13R,14S,18R)-4-(cyclopropylsulfonylcarbamoyl)-18-(7-fluoro-5-methoxyisoquinolin-1-yl)oxy-11,13-dimethyl-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]-N-methylcarbamate
• PubChem CID: 140606426
• Molecular Formula: C39H50FN5O9S
• Molecular Weight: 783.92 g/mol
• Exact Mass: 783.33
• IUPAC Name: (1-methylcyclopropyl) N-[(1S,4R,6S,7Z,11R,13R,14S,18R)-4-(cyclopropylsulfonylcarbamoyl)-18-(7-fluoro-5-methoxyisoquinolin-1-yl)oxy-11,13-dimethyl-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]-N-methylcarbamate
• SMILES: COc1cc(F)cc2c(O[C@@H]3C[C@H]4C(=O)N[C@]5(C(=O)NS(=O)(=O)C6CC6)C[C@H]5/C=C\CC[C@@H](C)C[C@@H](C)[C@H](N(C)C(=O)OC5(C)CC5)C(=O)N4C3)nccc12
• InChI: InChI=1S/C39H50FN5O9S/c1-22-8-6-7-9-24-20-39(24,36(48)43-55(50,51)27-10-11-27)42-33(46)30-19-26(53-34-29-17-25(40)18-31(52-5)28(29)12-15-41-34)21-45(30)35(47)32(23(2)16-22)44(4)37(49)54-38(3)13-14-38/h7,9,12,15,17-18,22-24,26-27,30,32H,6,8,10-11,13-14,16,19-21H2,1-5H3,(H,42,46)(H,43,48)/b9-7-/t22-,23-,24-,26-,30+,32+,39-/m1/s1
• InChIKey: ZGCUFEIUMISQMH-QMCJKISZSA-N
• XLogP: 4.22
• TPSA: 173.54 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	783.92
LogP ≤ 5	4.22
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (1-methylcyclopropyl) N-[(1S,4R,6S,7Z,11R,13R,14S,18R)-4-(cyclopropylsulfonylcarbamoyl)-18-(7-fluoro-5-methoxyisoquinolin-1-yl)oxy-11,13-dimethyl-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]-N-methylcarbamate?

The IUPAC name of (1-methylcyclopropyl) N-[(1S,4R,6S,7Z,11R,13R,14S,18R)-4-(cyclopropylsulfonylcarbamoyl)-18-(7-fluoro-5-methoxyisoquinolin-1-yl)oxy-11,13-dimethyl-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]-N-methylcarbamate (CID 140606426) is (1-methylcyclopropyl) N-[(1S,4R,6S,7Z,11R,13R,14S,18R)-4-(cyclopropylsulfonylcarbamoyl)-18-(7-fluoro-5-methoxyisoquinolin-1-yl)oxy-11,13-dimethyl-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]-N-methylcarbamate.

What is the SMILES notation for (1-methylcyclopropyl) N-[(1S,4R,6S,7Z,11R,13R,14S,18R)-4-(cyclopropylsulfonylcarbamoyl)-18-(7-fluoro-5-methoxyisoquinolin-1-yl)oxy-11,13-dimethyl-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]-N-methylcarbamate?

The canonical SMILES for (1-methylcyclopropyl) N-[(1S,4R,6S,7Z,11R,13R,14S,18R)-4-(cyclopropylsulfonylcarbamoyl)-18-(7-fluoro-5-methoxyisoquinolin-1-yl)oxy-11,13-dimethyl-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]-N-methylcarbamate is COc1cc(F)cc2c(O[C@@H]3C[C@H]4C(=O)N[C@]5(C(=O)NS(=O)(=O)C6CC6)C[C@H]5/C=C\CC[C@@H](C)C[C@@H](C)[C@H](N(C)C(=O)OC5(C)CC5)C(=O)N4C3)nccc12.

What is the InChIKey of (1-methylcyclopropyl) N-[(1S,4R,6S,7Z,11R,13R,14S,18R)-4-(cyclopropylsulfonylcarbamoyl)-18-(7-fluoro-5-methoxyisoquinolin-1-yl)oxy-11,13-dimethyl-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]-N-methylcarbamate?

The InChIKey is ZGCUFEIUMISQMH-QMCJKISZSA-N. The full InChI is InChI=1S/C39H50FN5O9S/c1-22-8-6-7-9-24-20-39(24,36(48)43-55(50,51)27-10-11-27)42-33(46)30-19-26(53-34-29-17-25(40)18-31(52-5)28(29)12-15-41-34)21-45(30)35(47)32(23(2)16-22)44(4)37(49)54-38(3)13-14-38/h7,9,12,15,17-18,22-24,26-27,30,32H,6,8,10-11,13-14,16,19-21H2,1-5H3,(H,42,46)(H,43,48)/b9-7-/t22-,23-,24-,26-,30+,32+,39-/m1/s1.

What are the key properties of (1-methylcyclopropyl) N-[(1S,4R,6S,7Z,11R,13R,14S,18R)-4-(cyclopropylsulfonylcarbamoyl)-18-(7-fluoro-5-methoxyisoquinolin-1-yl)oxy-11,13-dimethyl-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]-N-methylcarbamate?

(1-methylcyclopropyl) N-[(1S,4R,6S,7Z,11R,13R,14S,18R)-4-(cyclopropylsulfonylcarbamoyl)-18-(7-fluoro-5-methoxyisoquinolin-1-yl)oxy-11,13-dimethyl-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]-N-methylcarbamate has a molecular weight of 783.92 g/mol, XLogP of 4.22, 8 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (1-methylcyclopropyl) N-[(1S,4R,6S,7Z,11R,13R,14S,18R)-4-(cyclopropylsulfonylcarbamoyl)-18-(7-fluoro-5-methoxyisoquinolin-1-yl)oxy-11,13-dimethyl-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]-N-methylcarbamate is sourced from PubChem (CID 140606426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).