(1S,4R,6S,7Z,11R,13R,14S,18R)-14-(2,2-dimethylbut-3-enoylamino)-13-ethyl-18-(7-fluoro-6-methoxyisoquinolin-1-yl)oxy-11-methyl-N-(1-methylcyclopropyl)sulfonyl-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide

C41H54FN5O8S — CID 163758330

About (1S,4R,6S,7Z,11R,13R,14S,18R)-14-(2,2-dimethylbut-3-enoylamino)-13-ethyl-18-(7-fluoro-6-methoxyisoquinolin-1-yl)oxy-11-methyl-N-(1-methylcyclopropyl)sulfonyl-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide

(1S,4R,6S,7Z,11R,13R,14S,18R)-14-(2,2-dimethylbut-3-enoylamino)-13-ethyl-18-(7-fluoro-6-methoxyisoquinolin-1-yl)oxy-11-methyl-N-(1-methylcyclopropyl)sulfonyl-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide (PubChem CID 163758330) has the molecular formula C41H54FN5O8S and a molecular weight of 795.97 g/mol. Its IUPAC name is (1S,4R,6S,7Z,11R,13R,14S,18R)-14-(2,2-dimethylbut-3-enoylamino)-13-ethyl-18-(7-fluoro-6-methoxyisoquinolin-1-yl)oxy-11-methyl-N-(1-methylcyclopropyl)sulfonyl-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide.

Molecular Properties

• Compound Name: (1S,4R,6S,7Z,11R,13R,14S,18R)-14-(2,2-dimethylbut-3-enoylamino)-13-ethyl-18-(7-fluoro-6-methoxyisoquinolin-1-yl)oxy-11-methyl-N-(1-methylcyclopropyl)sulfonyl-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide
• PubChem CID: 163758330
• Molecular Formula: C41H54FN5O8S
• Molecular Weight: 795.97 g/mol
• Exact Mass: 795.37
• IUPAC Name: (1S,4R,6S,7Z,11R,13R,14S,18R)-14-(2,2-dimethylbut-3-enoylamino)-13-ethyl-18-(7-fluoro-6-methoxyisoquinolin-1-yl)oxy-11-methyl-N-(1-methylcyclopropyl)sulfonyl-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide
• SMILES: C=CC(C)(C)C(=O)N[C@@H]1C(=O)N2C[C@H](Oc3nccc4cc(OC)c(F)cc34)C[C@H]2C(=O)N[C@]2(C(=O)NS(=O)(=O)C3(C)CC3)C[C@H]2/C=C\CC[C@@H](C)C[C@H]1CC
• InChI: InChI=1S/C41H54FN5O8S/c1-8-25-18-24(3)12-10-11-13-27-22-41(27,38(51)46-56(52,53)40(6)15-16-40)45-34(48)31-20-28(23-47(31)36(49)33(25)44-37(50)39(4,5)9-2)55-35-29-21-30(42)32(54-7)19-26(29)14-17-43-35/h9,11,13-14,17,19,21,24-25,27-28,31,33H,2,8,10,12,15-16,18,20,22-23H2,1,3-7H3,(H,44,50)(H,45,48)(H,46,51)/b13-11-/t24-,25-,27-,28-,31+,33+,41-/m1/s1
• InChIKey: LWAAFVGSIARCCH-YKIZETHGSA-N
• XLogP: 4.70
• TPSA: 173.10 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	795.97
LogP ≤ 5	4.70
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,4R,6S,7Z,11R,13R,14S,18R)-14-(2,2-dimethylbut-3-enoylamino)-13-ethyl-18-(7-fluoro-6-methoxyisoquinolin-1-yl)oxy-11-methyl-N-(1-methylcyclopropyl)sulfonyl-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide?

The IUPAC name of (1S,4R,6S,7Z,11R,13R,14S,18R)-14-(2,2-dimethylbut-3-enoylamino)-13-ethyl-18-(7-fluoro-6-methoxyisoquinolin-1-yl)oxy-11-methyl-N-(1-methylcyclopropyl)sulfonyl-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide (CID 163758330) is (1S,4R,6S,7Z,11R,13R,14S,18R)-14-(2,2-dimethylbut-3-enoylamino)-13-ethyl-18-(7-fluoro-6-methoxyisoquinolin-1-yl)oxy-11-methyl-N-(1-methylcyclopropyl)sulfonyl-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide.

What is the SMILES notation for (1S,4R,6S,7Z,11R,13R,14S,18R)-14-(2,2-dimethylbut-3-enoylamino)-13-ethyl-18-(7-fluoro-6-methoxyisoquinolin-1-yl)oxy-11-methyl-N-(1-methylcyclopropyl)sulfonyl-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide?

The canonical SMILES for (1S,4R,6S,7Z,11R,13R,14S,18R)-14-(2,2-dimethylbut-3-enoylamino)-13-ethyl-18-(7-fluoro-6-methoxyisoquinolin-1-yl)oxy-11-methyl-N-(1-methylcyclopropyl)sulfonyl-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide is C=CC(C)(C)C(=O)N[C@@H]1C(=O)N2C[C@H](Oc3nccc4cc(OC)c(F)cc34)C[C@H]2C(=O)N[C@]2(C(=O)NS(=O)(=O)C3(C)CC3)C[C@H]2/C=C\CC[C@@H](C)C[C@H]1CC.

What is the InChIKey of (1S,4R,6S,7Z,11R,13R,14S,18R)-14-(2,2-dimethylbut-3-enoylamino)-13-ethyl-18-(7-fluoro-6-methoxyisoquinolin-1-yl)oxy-11-methyl-N-(1-methylcyclopropyl)sulfonyl-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide?

The InChIKey is LWAAFVGSIARCCH-YKIZETHGSA-N. The full InChI is InChI=1S/C41H54FN5O8S/c1-8-25-18-24(3)12-10-11-13-27-22-41(27,38(51)46-56(52,53)40(6)15-16-40)45-34(48)31-20-28(23-47(31)36(49)33(25)44-37(50)39(4,5)9-2)55-35-29-21-30(42)32(54-7)19-26(29)14-17-43-35/h9,11,13-14,17,19,21,24-25,27-28,31,33H,2,8,10,12,15-16,18,20,22-23H2,1,3-7H3,(H,44,50)(H,45,48)(H,46,51)/b13-11-/t24-,25-,27-,28-,31+,33+,41-/m1/s1.

What are the key properties of (1S,4R,6S,7Z,11R,13R,14S,18R)-14-(2,2-dimethylbut-3-enoylamino)-13-ethyl-18-(7-fluoro-6-methoxyisoquinolin-1-yl)oxy-11-methyl-N-(1-methylcyclopropyl)sulfonyl-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide?

(1S,4R,6S,7Z,11R,13R,14S,18R)-14-(2,2-dimethylbut-3-enoylamino)-13-ethyl-18-(7-fluoro-6-methoxyisoquinolin-1-yl)oxy-11-methyl-N-(1-methylcyclopropyl)sulfonyl-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide has a molecular weight of 795.97 g/mol, XLogP of 4.70, 10 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (1S,4R,6S,7Z,11R,13R,14S,18R)-14-(2,2-dimethylbut-3-enoylamino)-13-ethyl-18-(7-fluoro-6-methoxyisoquinolin-1-yl)oxy-11-methyl-N-(1-methylcyclopropyl)sulfonyl-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide is sourced from PubChem (CID 163758330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).