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

C39H46F5N5O8S — CID 122614303

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

(1S,7Z,11R,13R,14S,18R)-18-(7-fluoro-6-methoxyisoquinolin-1-yl)oxy-N-[1-(fluoromethyl)cyclopropyl]sulfonyl-11,13-dimethyl-2,15-dioxo-14-[[1-(trifluoromethyl)cyclopropanecarbonyl]amino]-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide (PubChem CID 122614303) has the molecular formula C39H46F5N5O8S and a molecular weight of 839.88 g/mol. Its IUPAC name is (1S,7Z,11R,13R,14S,18R)-18-(7-fluoro-6-methoxyisoquinolin-1-yl)oxy-N-[1-(fluoromethyl)cyclopropyl]sulfonyl-11,13-dimethyl-2,15-dioxo-14-[[1-(trifluoromethyl)cyclopropanecarbonyl]amino]-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide.

Molecular Properties

• Compound Name: (1S,7Z,11R,13R,14S,18R)-18-(7-fluoro-6-methoxyisoquinolin-1-yl)oxy-N-[1-(fluoromethyl)cyclopropyl]sulfonyl-11,13-dimethyl-2,15-dioxo-14-[[1-(trifluoromethyl)cyclopropanecarbonyl]amino]-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide
• PubChem CID: 122614303
• Molecular Formula: C39H46F5N5O8S
• Molecular Weight: 839.88 g/mol
• Exact Mass: 839.30
• IUPAC Name: (1S,7Z,11R,13R,14S,18R)-18-(7-fluoro-6-methoxyisoquinolin-1-yl)oxy-N-[1-(fluoromethyl)cyclopropyl]sulfonyl-11,13-dimethyl-2,15-dioxo-14-[[1-(trifluoromethyl)cyclopropanecarbonyl]amino]-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide
• SMILES: COc1cc2ccnc(O[C@@H]3C[C@H]4C(=O)NC5(C(=O)NS(=O)(=O)C6(CF)CC6)CC5/C=C\CC[C@@H](C)C[C@@H](C)[C@H](NC(=O)C5(C(F)(F)F)CC5)C(=O)N4C3)c2cc1F
• InChI: InChI=1S/C39H46F5N5O8S/c1-21-6-4-5-7-24-18-38(24,35(53)48-58(54,55)36(20-40)9-10-36)47-31(50)28-16-25(57-32-26-17-27(41)29(56-3)15-23(26)8-13-45-32)19-49(28)33(51)30(22(2)14-21)46-34(52)37(11-12-37)39(42,43)44/h5,7-8,13,15,17,21-22,24-25,28,30H,4,6,9-12,14,16,18-20H2,1-3H3,(H,46,52)(H,47,50)(H,48,53)/b7-5-/t21-,22-,24?,25-,28+,30+,38?/m1/s1
• InChIKey: PQJKFTKHLNXYCW-FPVUGAESSA-N
• XLogP: 4.39
• TPSA: 173.10 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	839.88
LogP ≤ 5	4.39
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of (1S,7Z,11R,13R,14S,18R)-18-(7-fluoro-6-methoxyisoquinolin-1-yl)oxy-N-[1-(fluoromethyl)cyclopropyl]sulfonyl-11,13-dimethyl-2,15-dioxo-14-[[1-(trifluoromethyl)cyclopropanecarbonyl]amino]-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide (CID 122614303) is (1S,7Z,11R,13R,14S,18R)-18-(7-fluoro-6-methoxyisoquinolin-1-yl)oxy-N-[1-(fluoromethyl)cyclopropyl]sulfonyl-11,13-dimethyl-2,15-dioxo-14-[[1-(trifluoromethyl)cyclopropanecarbonyl]amino]-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide.

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

The canonical SMILES for (1S,7Z,11R,13R,14S,18R)-18-(7-fluoro-6-methoxyisoquinolin-1-yl)oxy-N-[1-(fluoromethyl)cyclopropyl]sulfonyl-11,13-dimethyl-2,15-dioxo-14-[[1-(trifluoromethyl)cyclopropanecarbonyl]amino]-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide is COc1cc2ccnc(O[C@@H]3C[C@H]4C(=O)NC5(C(=O)NS(=O)(=O)C6(CF)CC6)CC5/C=C\CC[C@@H](C)C[C@@H](C)[C@H](NC(=O)C5(C(F)(F)F)CC5)C(=O)N4C3)c2cc1F.

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

The InChIKey is PQJKFTKHLNXYCW-FPVUGAESSA-N. The full InChI is InChI=1S/C39H46F5N5O8S/c1-21-6-4-5-7-24-18-38(24,35(53)48-58(54,55)36(20-40)9-10-36)47-31(50)28-16-25(57-32-26-17-27(41)29(56-3)15-23(26)8-13-45-32)19-49(28)33(51)30(22(2)14-21)46-34(52)37(11-12-37)39(42,43)44/h5,7-8,13,15,17,21-22,24-25,28,30H,4,6,9-12,14,16,18-20H2,1-3H3,(H,46,52)(H,47,50)(H,48,53)/b7-5-/t21-,22-,24?,25-,28+,30+,38?/m1/s1.

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

(1S,7Z,11R,13R,14S,18R)-18-(7-fluoro-6-methoxyisoquinolin-1-yl)oxy-N-[1-(fluoromethyl)cyclopropyl]sulfonyl-11,13-dimethyl-2,15-dioxo-14-[[1-(trifluoromethyl)cyclopropanecarbonyl]amino]-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide has a molecular weight of 839.88 g/mol, XLogP of 4.39, 9 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (1S,7Z,11R,13R,14S,18R)-18-(7-fluoro-6-methoxyisoquinolin-1-yl)oxy-N-[1-(fluoromethyl)cyclopropyl]sulfonyl-11,13-dimethyl-2,15-dioxo-14-[[1-(trifluoromethyl)cyclopropanecarbonyl]amino]-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide is sourced from PubChem (CID 122614303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).