(1S,6S,7Z,11R,13R,14S,18R)-14-[(2,4-difluorobenzoyl)amino]-18-(7-fluoro-4,6-dimethoxyisoquinolin-1-yl)oxy-N-[1-(fluoromethyl)cyclopropyl]sulfonyl-11,13-dimethyl-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide

C42H47F4N5O9S — CID 149096109

About (1S,6S,7Z,11R,13R,14S,18R)-14-[(2,4-difluorobenzoyl)amino]-18-(7-fluoro-4,6-dimethoxyisoquinolin-1-yl)oxy-N-[1-(fluoromethyl)cyclopropyl]sulfonyl-11,13-dimethyl-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide

(1S,6S,7Z,11R,13R,14S,18R)-14-[(2,4-difluorobenzoyl)amino]-18-(7-fluoro-4,6-dimethoxyisoquinolin-1-yl)oxy-N-[1-(fluoromethyl)cyclopropyl]sulfonyl-11,13-dimethyl-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide (PubChem CID 149096109) has the molecular formula C42H47F4N5O9S and a molecular weight of 873.92 g/mol. Its IUPAC name is (1S,6S,7Z,11R,13R,14S,18R)-14-[(2,4-difluorobenzoyl)amino]-18-(7-fluoro-4,6-dimethoxyisoquinolin-1-yl)oxy-N-[1-(fluoromethyl)cyclopropyl]sulfonyl-11,13-dimethyl-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide.

Molecular Properties

• Compound Name: (1S,6S,7Z,11R,13R,14S,18R)-14-[(2,4-difluorobenzoyl)amino]-18-(7-fluoro-4,6-dimethoxyisoquinolin-1-yl)oxy-N-[1-(fluoromethyl)cyclopropyl]sulfonyl-11,13-dimethyl-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide
• PubChem CID: 149096109
• Molecular Formula: C42H47F4N5O9S
• Molecular Weight: 873.92 g/mol
• Exact Mass: 873.30
• IUPAC Name: (1S,6S,7Z,11R,13R,14S,18R)-14-[(2,4-difluorobenzoyl)amino]-18-(7-fluoro-4,6-dimethoxyisoquinolin-1-yl)oxy-N-[1-(fluoromethyl)cyclopropyl]sulfonyl-11,13-dimethyl-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide
• SMILES: COc1cc2c(OC)cnc(O[C@@H]3C[C@H]4C(=O)NC5(C(=O)NS(=O)(=O)C6(CF)CC6)C[C@H]5/C=C\CC[C@@H](C)C[C@@H](C)[C@H](NC(=O)c5ccc(F)cc5F)C(=O)N4C3)c2cc1F
• InChI: InChI=1S/C42H47F4N5O9S/c1-22-7-5-6-8-24-18-42(24,40(55)50-61(56,57)41(21-43)11-12-41)49-37(53)32-15-26(60-38-29-16-31(46)33(58-3)17-28(29)34(59-4)19-47-38)20-51(32)39(54)35(23(2)13-22)48-36(52)27-10-9-25(44)14-30(27)45/h6,8-10,14,16-17,19,22-24,26,32,35H,5,7,11-13,15,18,20-21H2,1-4H3,(H,48,52)(H,49,53)(H,50,55)/b8-6-/t22-,23-,24-,26-,32+,35+,42?/m1/s1
• InChIKey: QTQCXKOUNUABNP-QTJXQKJPSA-N
• XLogP: 4.65
• TPSA: 182.33 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 10
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	873.92
LogP ≤ 5	4.65
H-Bond Donors ≤ 5	3
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 (1S,6S,7Z,11R,13R,14S,18R)-14-[(2,4-difluorobenzoyl)amino]-18-(7-fluoro-4,6-dimethoxyisoquinolin-1-yl)oxy-N-[1-(fluoromethyl)cyclopropyl]sulfonyl-11,13-dimethyl-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide?

The IUPAC name of (1S,6S,7Z,11R,13R,14S,18R)-14-[(2,4-difluorobenzoyl)amino]-18-(7-fluoro-4,6-dimethoxyisoquinolin-1-yl)oxy-N-[1-(fluoromethyl)cyclopropyl]sulfonyl-11,13-dimethyl-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide (CID 149096109) is (1S,6S,7Z,11R,13R,14S,18R)-14-[(2,4-difluorobenzoyl)amino]-18-(7-fluoro-4,6-dimethoxyisoquinolin-1-yl)oxy-N-[1-(fluoromethyl)cyclopropyl]sulfonyl-11,13-dimethyl-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide.

What is the SMILES notation for (1S,6S,7Z,11R,13R,14S,18R)-14-[(2,4-difluorobenzoyl)amino]-18-(7-fluoro-4,6-dimethoxyisoquinolin-1-yl)oxy-N-[1-(fluoromethyl)cyclopropyl]sulfonyl-11,13-dimethyl-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide?

The canonical SMILES for (1S,6S,7Z,11R,13R,14S,18R)-14-[(2,4-difluorobenzoyl)amino]-18-(7-fluoro-4,6-dimethoxyisoquinolin-1-yl)oxy-N-[1-(fluoromethyl)cyclopropyl]sulfonyl-11,13-dimethyl-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide is COc1cc2c(OC)cnc(O[C@@H]3C[C@H]4C(=O)NC5(C(=O)NS(=O)(=O)C6(CF)CC6)C[C@H]5/C=C\CC[C@@H](C)C[C@@H](C)[C@H](NC(=O)c5ccc(F)cc5F)C(=O)N4C3)c2cc1F.

What is the InChIKey of (1S,6S,7Z,11R,13R,14S,18R)-14-[(2,4-difluorobenzoyl)amino]-18-(7-fluoro-4,6-dimethoxyisoquinolin-1-yl)oxy-N-[1-(fluoromethyl)cyclopropyl]sulfonyl-11,13-dimethyl-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide?

The InChIKey is QTQCXKOUNUABNP-QTJXQKJPSA-N. The full InChI is InChI=1S/C42H47F4N5O9S/c1-22-7-5-6-8-24-18-42(24,40(55)50-61(56,57)41(21-43)11-12-41)49-37(53)32-15-26(60-38-29-16-31(46)33(58-3)17-28(29)34(59-4)19-47-38)20-51(32)39(54)35(23(2)13-22)48-36(52)27-10-9-25(44)14-30(27)45/h6,8-10,14,16-17,19,22-24,26,32,35H,5,7,11-13,15,18,20-21H2,1-4H3,(H,48,52)(H,49,53)(H,50,55)/b8-6-/t22-,23-,24-,26-,32+,35+,42?/m1/s1.

What are the key properties of (1S,6S,7Z,11R,13R,14S,18R)-14-[(2,4-difluorobenzoyl)amino]-18-(7-fluoro-4,6-dimethoxyisoquinolin-1-yl)oxy-N-[1-(fluoromethyl)cyclopropyl]sulfonyl-11,13-dimethyl-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide?

(1S,6S,7Z,11R,13R,14S,18R)-14-[(2,4-difluorobenzoyl)amino]-18-(7-fluoro-4,6-dimethoxyisoquinolin-1-yl)oxy-N-[1-(fluoromethyl)cyclopropyl]sulfonyl-11,13-dimethyl-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide has a molecular weight of 873.92 g/mol, XLogP of 4.65, 10 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (1S,6S,7Z,11R,13R,14S,18R)-14-[(2,4-difluorobenzoyl)amino]-18-(7-fluoro-4,6-dimethoxyisoquinolin-1-yl)oxy-N-[1-(fluoromethyl)cyclopropyl]sulfonyl-11,13-dimethyl-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide is sourced from PubChem (CID 149096109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).