[(1S,4R,6S,7Z,11S,13R,14S,18R)-4-(cyclopropylsulfonylcarbamoyl)-13-ethyl-19,19-difluoro-18-(4-methoxyisoquinolin-1-yl)oxy-11,18-dimethyl-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]-propan-2-ylcarbamic acid

C39H51F2N5O9S — CID 118416189

About [(1S,4R,6S,7Z,11S,13R,14S,18R)-4-(cyclopropylsulfonylcarbamoyl)-13-ethyl-19,19-difluoro-18-(4-methoxyisoquinolin-1-yl)oxy-11,18-dimethyl-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]-propan-2-ylcarbamic acid

[(1S,4R,6S,7Z,11S,13R,14S,18R)-4-(cyclopropylsulfonylcarbamoyl)-13-ethyl-19,19-difluoro-18-(4-methoxyisoquinolin-1-yl)oxy-11,18-dimethyl-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]-propan-2-ylcarbamic acid (PubChem CID 118416189) has the molecular formula C39H51F2N5O9S and a molecular weight of 803.93 g/mol. Its IUPAC name is [(1S,4R,6S,7Z,11S,13R,14S,18R)-4-(cyclopropylsulfonylcarbamoyl)-13-ethyl-19,19-difluoro-18-(4-methoxyisoquinolin-1-yl)oxy-11,18-dimethyl-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]-propan-2-ylcarbamic acid.

Molecular Properties

• Compound Name: [(1S,4R,6S,7Z,11S,13R,14S,18R)-4-(cyclopropylsulfonylcarbamoyl)-13-ethyl-19,19-difluoro-18-(4-methoxyisoquinolin-1-yl)oxy-11,18-dimethyl-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]-propan-2-ylcarbamic acid
• PubChem CID: 118416189
• Molecular Formula: C39H51F2N5O9S
• Molecular Weight: 803.93 g/mol
• Exact Mass: 803.34
• IUPAC Name: [(1S,4R,6S,7Z,11S,13R,14S,18R)-4-(cyclopropylsulfonylcarbamoyl)-13-ethyl-19,19-difluoro-18-(4-methoxyisoquinolin-1-yl)oxy-11,18-dimethyl-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]-propan-2-ylcarbamic acid
• SMILES: CC[C@@H]1C[C@@H](C)CC/C=C\[C@@H]2C[C@@]2(C(=O)NS(=O)(=O)C2CC2)NC(=O)[C@@H]2N(C[C@@](C)(Oc3ncc(OC)c4ccccc34)C2(F)F)C(=O)[C@H]1N(C(=O)O)C(C)C
• InChI: InChI=1S/C39H51F2N5O9S/c1-7-24-18-23(4)12-8-9-13-25-19-38(25,35(49)44-56(52,53)26-16-17-26)43-32(47)31-39(40,41)37(5,21-45(31)34(48)30(24)46(22(2)3)36(50)51)55-33-28-15-11-10-14-27(28)29(54-6)20-42-33/h9-11,13-15,20,22-26,30-31H,7-8,12,16-19,21H2,1-6H3,(H,43,47)(H,44,49)(H,50,51)/b13-9-/t23-,24+,25+,30-,31-,37+,38+/m0/s1
• InChIKey: YYRHTSZCTIJMNK-ACZQQNFTSA-N
• XLogP: 4.87
• TPSA: 184.54 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	803.93
LogP ≤ 5	4.87
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,11S,13R,14S,18R)-4-(cyclopropylsulfonylcarbamoyl)-13-ethyl-19,19-difluoro-18-(4-methoxyisoquinolin-1-yl)oxy-11,18-dimethyl-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]-propan-2-ylcarbamic acid?

The IUPAC name of [(1S,4R,6S,7Z,11S,13R,14S,18R)-4-(cyclopropylsulfonylcarbamoyl)-13-ethyl-19,19-difluoro-18-(4-methoxyisoquinolin-1-yl)oxy-11,18-dimethyl-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]-propan-2-ylcarbamic acid (CID 118416189) is [(1S,4R,6S,7Z,11S,13R,14S,18R)-4-(cyclopropylsulfonylcarbamoyl)-13-ethyl-19,19-difluoro-18-(4-methoxyisoquinolin-1-yl)oxy-11,18-dimethyl-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]-propan-2-ylcarbamic acid.

What is the SMILES notation for [(1S,4R,6S,7Z,11S,13R,14S,18R)-4-(cyclopropylsulfonylcarbamoyl)-13-ethyl-19,19-difluoro-18-(4-methoxyisoquinolin-1-yl)oxy-11,18-dimethyl-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]-propan-2-ylcarbamic acid?

The canonical SMILES for [(1S,4R,6S,7Z,11S,13R,14S,18R)-4-(cyclopropylsulfonylcarbamoyl)-13-ethyl-19,19-difluoro-18-(4-methoxyisoquinolin-1-yl)oxy-11,18-dimethyl-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]-propan-2-ylcarbamic acid is CC[C@@H]1C[C@@H](C)CC/C=C\[C@@H]2C[C@@]2(C(=O)NS(=O)(=O)C2CC2)NC(=O)[C@@H]2N(C[C@@](C)(Oc3ncc(OC)c4ccccc34)C2(F)F)C(=O)[C@H]1N(C(=O)O)C(C)C.

What is the InChIKey of [(1S,4R,6S,7Z,11S,13R,14S,18R)-4-(cyclopropylsulfonylcarbamoyl)-13-ethyl-19,19-difluoro-18-(4-methoxyisoquinolin-1-yl)oxy-11,18-dimethyl-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]-propan-2-ylcarbamic acid?

The InChIKey is YYRHTSZCTIJMNK-ACZQQNFTSA-N. The full InChI is InChI=1S/C39H51F2N5O9S/c1-7-24-18-23(4)12-8-9-13-25-19-38(25,35(49)44-56(52,53)26-16-17-26)43-32(47)31-39(40,41)37(5,21-45(31)34(48)30(24)46(22(2)3)36(50)51)55-33-28-15-11-10-14-27(28)29(54-6)20-42-33/h9-11,13-15,20,22-26,30-31H,7-8,12,16-19,21H2,1-6H3,(H,43,47)(H,44,49)(H,50,51)/b13-9-/t23-,24+,25+,30-,31-,37+,38+/m0/s1.

What are the key properties of [(1S,4R,6S,7Z,11S,13R,14S,18R)-4-(cyclopropylsulfonylcarbamoyl)-13-ethyl-19,19-difluoro-18-(4-methoxyisoquinolin-1-yl)oxy-11,18-dimethyl-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]-propan-2-ylcarbamic acid?

[(1S,4R,6S,7Z,11S,13R,14S,18R)-4-(cyclopropylsulfonylcarbamoyl)-13-ethyl-19,19-difluoro-18-(4-methoxyisoquinolin-1-yl)oxy-11,18-dimethyl-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]-propan-2-ylcarbamic acid has a molecular weight of 803.93 g/mol, XLogP of 4.87, 9 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [(1S,4R,6S,7Z,11S,13R,14S,18R)-4-(cyclopropylsulfonylcarbamoyl)-13-ethyl-19,19-difluoro-18-(4-methoxyisoquinolin-1-yl)oxy-11,18-dimethyl-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]-propan-2-ylcarbamic acid is sourced from PubChem (CID 118416189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).