(1,1-difluoro-2-methylpropan-2-yl) N-[(1S,4R,6S,7Z,11R,13S,14S,18R)-18-(7-fluoro-5-methoxyisoquinolin-1-yl)oxy-11,13-dimethyl-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2,15-dioxo-12-oxa-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate

C38H48F3N5O10S — CID 90121399

About (1,1-difluoro-2-methylpropan-2-yl) N-[(1S,4R,6S,7Z,11R,13S,14S,18R)-18-(7-fluoro-5-methoxyisoquinolin-1-yl)oxy-11,13-dimethyl-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2,15-dioxo-12-oxa-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate

(1,1-difluoro-2-methylpropan-2-yl) N-[(1S,4R,6S,7Z,11R,13S,14S,18R)-18-(7-fluoro-5-methoxyisoquinolin-1-yl)oxy-11,13-dimethyl-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2,15-dioxo-12-oxa-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate (PubChem CID 90121399) has the molecular formula C38H48F3N5O10S and a molecular weight of 823.89 g/mol. Its IUPAC name is (1,1-difluoro-2-methylpropan-2-yl) N-[(1S,4R,6S,7Z,11R,13S,14S,18R)-18-(7-fluoro-5-methoxyisoquinolin-1-yl)oxy-11,13-dimethyl-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2,15-dioxo-12-oxa-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate.

Molecular Properties

• Compound Name: (1,1-difluoro-2-methylpropan-2-yl) N-[(1S,4R,6S,7Z,11R,13S,14S,18R)-18-(7-fluoro-5-methoxyisoquinolin-1-yl)oxy-11,13-dimethyl-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2,15-dioxo-12-oxa-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate
• PubChem CID: 90121399
• Molecular Formula: C38H48F3N5O10S
• Molecular Weight: 823.89 g/mol
• Exact Mass: 823.31
• IUPAC Name: (1,1-difluoro-2-methylpropan-2-yl) N-[(1S,4R,6S,7Z,11R,13S,14S,18R)-18-(7-fluoro-5-methoxyisoquinolin-1-yl)oxy-11,13-dimethyl-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2,15-dioxo-12-oxa-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate
• SMILES: COc1cc(F)cc2c(O[C@@H]3C[C@H]4C(=O)N[C@]5(C(=O)NS(=O)(=O)C6(C)CC6)C[C@H]5/C=C\CC[C@@H](C)O[C@@H](C)[C@H](NC(=O)OC(C)(C)C(F)F)C(=O)N4C3)nccc12
• InChI: InChI=1S/C38H48F3N5O10S/c1-20-9-7-8-10-22-18-38(22,34(49)45-57(51,52)37(5)12-13-37)44-30(47)27-17-24(55-31-26-15-23(39)16-28(53-6)25(26)11-14-42-31)19-46(27)32(48)29(21(2)54-20)43-35(50)56-36(3,4)33(40)41/h8,10-11,14-16,20-22,24,27,29,33H,7,9,12-13,17-19H2,1-6H3,(H,43,50)(H,44,47)(H,45,49)/b10-8-/t20-,21+,22-,24-,27+,29+,38-/m1/s1
• InChIKey: JMARFOPOMOZYTG-DXYLQNITSA-N
• XLogP: 3.89
• TPSA: 191.56 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 9
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	823.89
LogP ≤ 5	3.89
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (1,1-difluoro-2-methylpropan-2-yl) N-[(1S,4R,6S,7Z,11R,13S,14S,18R)-18-(7-fluoro-5-methoxyisoquinolin-1-yl)oxy-11,13-dimethyl-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2,15-dioxo-12-oxa-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate?

The IUPAC name of (1,1-difluoro-2-methylpropan-2-yl) N-[(1S,4R,6S,7Z,11R,13S,14S,18R)-18-(7-fluoro-5-methoxyisoquinolin-1-yl)oxy-11,13-dimethyl-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2,15-dioxo-12-oxa-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate (CID 90121399) is (1,1-difluoro-2-methylpropan-2-yl) N-[(1S,4R,6S,7Z,11R,13S,14S,18R)-18-(7-fluoro-5-methoxyisoquinolin-1-yl)oxy-11,13-dimethyl-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2,15-dioxo-12-oxa-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate.

What is the SMILES notation for (1,1-difluoro-2-methylpropan-2-yl) N-[(1S,4R,6S,7Z,11R,13S,14S,18R)-18-(7-fluoro-5-methoxyisoquinolin-1-yl)oxy-11,13-dimethyl-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2,15-dioxo-12-oxa-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate?

The canonical SMILES for (1,1-difluoro-2-methylpropan-2-yl) N-[(1S,4R,6S,7Z,11R,13S,14S,18R)-18-(7-fluoro-5-methoxyisoquinolin-1-yl)oxy-11,13-dimethyl-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2,15-dioxo-12-oxa-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate is COc1cc(F)cc2c(O[C@@H]3C[C@H]4C(=O)N[C@]5(C(=O)NS(=O)(=O)C6(C)CC6)C[C@H]5/C=C\CC[C@@H](C)O[C@@H](C)[C@H](NC(=O)OC(C)(C)C(F)F)C(=O)N4C3)nccc12.

What is the InChIKey of (1,1-difluoro-2-methylpropan-2-yl) N-[(1S,4R,6S,7Z,11R,13S,14S,18R)-18-(7-fluoro-5-methoxyisoquinolin-1-yl)oxy-11,13-dimethyl-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2,15-dioxo-12-oxa-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate?

The InChIKey is JMARFOPOMOZYTG-DXYLQNITSA-N. The full InChI is InChI=1S/C38H48F3N5O10S/c1-20-9-7-8-10-22-18-38(22,34(49)45-57(51,52)37(5)12-13-37)44-30(47)27-17-24(55-31-26-15-23(39)16-28(53-6)25(26)11-14-42-31)19-46(27)32(48)29(21(2)54-20)43-35(50)56-36(3,4)33(40)41/h8,10-11,14-16,20-22,24,27,29,33H,7,9,12-13,17-19H2,1-6H3,(H,43,50)(H,44,47)(H,45,49)/b10-8-/t20-,21+,22-,24-,27+,29+,38-/m1/s1.

What are the key properties of (1,1-difluoro-2-methylpropan-2-yl) N-[(1S,4R,6S,7Z,11R,13S,14S,18R)-18-(7-fluoro-5-methoxyisoquinolin-1-yl)oxy-11,13-dimethyl-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2,15-dioxo-12-oxa-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate?

(1,1-difluoro-2-methylpropan-2-yl) N-[(1S,4R,6S,7Z,11R,13S,14S,18R)-18-(7-fluoro-5-methoxyisoquinolin-1-yl)oxy-11,13-dimethyl-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2,15-dioxo-12-oxa-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate has a molecular weight of 823.89 g/mol, XLogP of 3.89, 9 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (1,1-difluoro-2-methylpropan-2-yl) N-[(1S,4R,6S,7Z,11R,13S,14S,18R)-18-(7-fluoro-5-methoxyisoquinolin-1-yl)oxy-11,13-dimethyl-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2,15-dioxo-12-oxa-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate is sourced from PubChem (CID 90121399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).