(1S,4R,6R,7Z,11S,13R,18R)-18-[3-(dimethylamino)-6-methoxyisoquinolin-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

C36H48FN5O7S — CID 173487219

About (1S,4R,6R,7Z,11S,13R,18R)-18-[3-(dimethylamino)-6-methoxyisoquinolin-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,4R,6R,7Z,11S,13R,18R)-18-[3-(dimethylamino)-6-methoxyisoquinolin-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 173487219) has the molecular formula C36H48FN5O7S and a molecular weight of 713.87 g/mol. Its IUPAC name is (1S,4R,6R,7Z,11S,13R,18R)-18-[3-(dimethylamino)-6-methoxyisoquinolin-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,4R,6R,7Z,11S,13R,18R)-18-[3-(dimethylamino)-6-methoxyisoquinolin-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: 173487219
• Molecular Formula: C36H48FN5O7S
• Molecular Weight: 713.87 g/mol
• Exact Mass: 713.33
• IUPAC Name: (1S,4R,6R,7Z,11S,13R,18R)-18-[3-(dimethylamino)-6-methoxyisoquinolin-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: COc1ccc2c(O[C@@H]3C[C@H]4C(=O)N[C@]5(C(=O)NS(=O)(=O)C6(CF)CC6)C[C@@H]5/C=C\CC[C@H](C)C[C@@H](C)CC(=O)N4C3)nc(N(C)C)cc2c1
• InChI: InChI=1S/C36H48FN5O7S/c1-22-8-6-7-9-25-19-36(25,34(45)40-50(46,47)35(21-37)12-13-35)39-32(44)29-18-27(20-42(29)31(43)15-23(2)14-22)49-33-28-11-10-26(48-5)16-24(28)17-30(38-33)41(3)4/h7,9-11,16-17,22-23,25,27,29H,6,8,12-15,18-21H2,1-5H3,(H,39,44)(H,40,45)/b9-7-/t22-,23+,25-,27+,29-,36+/m0/s1
• InChIKey: FCGSCPXNPWCBTK-GBJFBKDFSA-N
• XLogP: 3.88
• TPSA: 147.24 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	713.87
LogP ≤ 5	3.88
H-Bond Donors ≤ 5	2
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,4R,6R,7Z,11S,13R,18R)-18-[3-(dimethylamino)-6-methoxyisoquinolin-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,4R,6R,7Z,11S,13R,18R)-18-[3-(dimethylamino)-6-methoxyisoquinolin-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 173487219) is (1S,4R,6R,7Z,11S,13R,18R)-18-[3-(dimethylamino)-6-methoxyisoquinolin-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,4R,6R,7Z,11S,13R,18R)-18-[3-(dimethylamino)-6-methoxyisoquinolin-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,4R,6R,7Z,11S,13R,18R)-18-[3-(dimethylamino)-6-methoxyisoquinolin-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 COc1ccc2c(O[C@@H]3C[C@H]4C(=O)N[C@]5(C(=O)NS(=O)(=O)C6(CF)CC6)C[C@@H]5/C=C\CC[C@H](C)C[C@@H](C)CC(=O)N4C3)nc(N(C)C)cc2c1.

What is the InChIKey of (1S,4R,6R,7Z,11S,13R,18R)-18-[3-(dimethylamino)-6-methoxyisoquinolin-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 FCGSCPXNPWCBTK-GBJFBKDFSA-N. The full InChI is InChI=1S/C36H48FN5O7S/c1-22-8-6-7-9-25-19-36(25,34(45)40-50(46,47)35(21-37)12-13-35)39-32(44)29-18-27(20-42(29)31(43)15-23(2)14-22)49-33-28-11-10-26(48-5)16-24(28)17-30(38-33)41(3)4/h7,9-11,16-17,22-23,25,27,29H,6,8,12-15,18-21H2,1-5H3,(H,39,44)(H,40,45)/b9-7-/t22-,23+,25-,27+,29-,36+/m0/s1.

What are the key properties of (1S,4R,6R,7Z,11S,13R,18R)-18-[3-(dimethylamino)-6-methoxyisoquinolin-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,4R,6R,7Z,11S,13R,18R)-18-[3-(dimethylamino)-6-methoxyisoquinolin-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 713.87 g/mol, XLogP of 3.88, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (1S,4R,6R,7Z,11S,13R,18R)-18-[3-(dimethylamino)-6-methoxyisoquinolin-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 173487219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).