(1,1,1-trifluoro-2-methylpropan-2-yl) N-[(1S,4R,6S,7Z,11S,13R,14S,18R)-18-(6-methoxyisoquinolin-1-yl)oxy-11,13-dimethyl-4-(methylcarbamoyl)-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate

C36H46F3N5O7 — CID 163474838

About (1,1,1-trifluoro-2-methylpropan-2-yl) N-[(1S,4R,6S,7Z,11S,13R,14S,18R)-18-(6-methoxyisoquinolin-1-yl)oxy-11,13-dimethyl-4-(methylcarbamoyl)-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate

(1,1,1-trifluoro-2-methylpropan-2-yl) N-[(1S,4R,6S,7Z,11S,13R,14S,18R)-18-(6-methoxyisoquinolin-1-yl)oxy-11,13-dimethyl-4-(methylcarbamoyl)-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate (PubChem CID 163474838) has the molecular formula C36H46F3N5O7 and a molecular weight of 717.79 g/mol. Its IUPAC name is (1,1,1-trifluoro-2-methylpropan-2-yl) N-[(1S,4R,6S,7Z,11S,13R,14S,18R)-18-(6-methoxyisoquinolin-1-yl)oxy-11,13-dimethyl-4-(methylcarbamoyl)-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate.

Molecular Properties

• Compound Name: (1,1,1-trifluoro-2-methylpropan-2-yl) N-[(1S,4R,6S,7Z,11S,13R,14S,18R)-18-(6-methoxyisoquinolin-1-yl)oxy-11,13-dimethyl-4-(methylcarbamoyl)-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate
• PubChem CID: 163474838
• Molecular Formula: C36H46F3N5O7
• Molecular Weight: 717.79 g/mol
• Exact Mass: 717.33
• IUPAC Name: (1,1,1-trifluoro-2-methylpropan-2-yl) N-[(1S,4R,6S,7Z,11S,13R,14S,18R)-18-(6-methoxyisoquinolin-1-yl)oxy-11,13-dimethyl-4-(methylcarbamoyl)-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate
• SMILES: CNC(=O)[C@@]12C[C@H]1/C=C\CC[C@H](C)C[C@@H](C)[C@H](NC(=O)OC(C)(C)C(F)(F)F)C(=O)N1C[C@H](Oc3nccc4cc(OC)ccc34)C[C@H]1C(=O)N2
• InChI: InChI=1S/C36H46F3N5O7/c1-20-9-7-8-10-23-18-35(23,32(47)40-5)43-29(45)27-17-25(50-30-26-12-11-24(49-6)16-22(26)13-14-41-30)19-44(27)31(46)28(21(2)15-20)42-33(48)51-34(3,4)36(37,38)39/h8,10-14,16,20-21,23,25,27-28H,7,9,15,17-19H2,1-6H3,(H,40,47)(H,42,48)(H,43,45)/b10-8-/t20-,21+,23+,25+,27-,28-,35+/m0/s1
• InChIKey: BZOYZEYFCDVYRB-LSOPQDMMSA-N
• XLogP: 4.66
• TPSA: 148.19 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	717.79
LogP ≤ 5	4.66
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (1,1,1-trifluoro-2-methylpropan-2-yl) N-[(1S,4R,6S,7Z,11S,13R,14S,18R)-18-(6-methoxyisoquinolin-1-yl)oxy-11,13-dimethyl-4-(methylcarbamoyl)-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate?

The IUPAC name of (1,1,1-trifluoro-2-methylpropan-2-yl) N-[(1S,4R,6S,7Z,11S,13R,14S,18R)-18-(6-methoxyisoquinolin-1-yl)oxy-11,13-dimethyl-4-(methylcarbamoyl)-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate (CID 163474838) is (1,1,1-trifluoro-2-methylpropan-2-yl) N-[(1S,4R,6S,7Z,11S,13R,14S,18R)-18-(6-methoxyisoquinolin-1-yl)oxy-11,13-dimethyl-4-(methylcarbamoyl)-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate.

What is the SMILES notation for (1,1,1-trifluoro-2-methylpropan-2-yl) N-[(1S,4R,6S,7Z,11S,13R,14S,18R)-18-(6-methoxyisoquinolin-1-yl)oxy-11,13-dimethyl-4-(methylcarbamoyl)-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate?

The canonical SMILES for (1,1,1-trifluoro-2-methylpropan-2-yl) N-[(1S,4R,6S,7Z,11S,13R,14S,18R)-18-(6-methoxyisoquinolin-1-yl)oxy-11,13-dimethyl-4-(methylcarbamoyl)-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate is CNC(=O)[C@@]12C[C@H]1/C=C\CC[C@H](C)C[C@@H](C)[C@H](NC(=O)OC(C)(C)C(F)(F)F)C(=O)N1C[C@H](Oc3nccc4cc(OC)ccc34)C[C@H]1C(=O)N2.

What is the InChIKey of (1,1,1-trifluoro-2-methylpropan-2-yl) N-[(1S,4R,6S,7Z,11S,13R,14S,18R)-18-(6-methoxyisoquinolin-1-yl)oxy-11,13-dimethyl-4-(methylcarbamoyl)-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate?

The InChIKey is BZOYZEYFCDVYRB-LSOPQDMMSA-N. The full InChI is InChI=1S/C36H46F3N5O7/c1-20-9-7-8-10-23-18-35(23,32(47)40-5)43-29(45)27-17-25(50-30-26-12-11-24(49-6)16-22(26)13-14-41-30)19-44(27)31(46)28(21(2)15-20)42-33(48)51-34(3,4)36(37,38)39/h8,10-14,16,20-21,23,25,27-28H,7,9,15,17-19H2,1-6H3,(H,40,47)(H,42,48)(H,43,45)/b10-8-/t20-,21+,23+,25+,27-,28-,35+/m0/s1.

What are the key properties of (1,1,1-trifluoro-2-methylpropan-2-yl) N-[(1S,4R,6S,7Z,11S,13R,14S,18R)-18-(6-methoxyisoquinolin-1-yl)oxy-11,13-dimethyl-4-(methylcarbamoyl)-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate?

(1,1,1-trifluoro-2-methylpropan-2-yl) N-[(1S,4R,6S,7Z,11S,13R,14S,18R)-18-(6-methoxyisoquinolin-1-yl)oxy-11,13-dimethyl-4-(methylcarbamoyl)-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate has a molecular weight of 717.79 g/mol, XLogP of 4.66, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (1,1,1-trifluoro-2-methylpropan-2-yl) N-[(1S,4R,6S,7Z,11S,13R,14S,18R)-18-(6-methoxyisoquinolin-1-yl)oxy-11,13-dimethyl-4-(methylcarbamoyl)-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate is sourced from PubChem (CID 163474838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).