(1,1,1-trifluoro-2-methylpropan-2-yl) N-[(1S,4R,6S,7Z,9R,13R,14S,18R)-4-(cyclopropylsulfinylcarbamoyl)-18-(7-fluoro-4,6-dimethoxyisoquinolin-1-yl)oxy-9,13-dimethyl-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate

C39H49F4N5O9S — CID 147320552

About (1,1,1-trifluoro-2-methylpropan-2-yl) N-[(1S,4R,6S,7Z,9R,13R,14S,18R)-4-(cyclopropylsulfinylcarbamoyl)-18-(7-fluoro-4,6-dimethoxyisoquinolin-1-yl)oxy-9,13-dimethyl-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,9R,13R,14S,18R)-4-(cyclopropylsulfinylcarbamoyl)-18-(7-fluoro-4,6-dimethoxyisoquinolin-1-yl)oxy-9,13-dimethyl-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate (PubChem CID 147320552) has the molecular formula C39H49F4N5O9S and a molecular weight of 839.91 g/mol. Its IUPAC name is (1,1,1-trifluoro-2-methylpropan-2-yl) N-[(1S,4R,6S,7Z,9R,13R,14S,18R)-4-(cyclopropylsulfinylcarbamoyl)-18-(7-fluoro-4,6-dimethoxyisoquinolin-1-yl)oxy-9,13-dimethyl-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,9R,13R,14S,18R)-4-(cyclopropylsulfinylcarbamoyl)-18-(7-fluoro-4,6-dimethoxyisoquinolin-1-yl)oxy-9,13-dimethyl-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate
• PubChem CID: 147320552
• Molecular Formula: C39H49F4N5O9S
• Molecular Weight: 839.91 g/mol
• Exact Mass: 839.32
• IUPAC Name: (1,1,1-trifluoro-2-methylpropan-2-yl) N-[(1S,4R,6S,7Z,9R,13R,14S,18R)-4-(cyclopropylsulfinylcarbamoyl)-18-(7-fluoro-4,6-dimethoxyisoquinolin-1-yl)oxy-9,13-dimethyl-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate
• SMILES: COc1cc2c(OC)cnc(O[C@@H]3C[C@H]4C(=O)N[C@]5(C(=O)NS(=O)C6CC6)C[C@H]5/C=C\[C@H](C)CCC[C@@H](C)[C@H](NC(=O)OC(C)(C)C(F)(F)F)C(=O)N4C3)c2cc1F
• InChI: InChI=1S/C39H49F4N5O9S/c1-20-8-7-9-21(2)31(45-36(52)57-37(3,4)39(41,42)43)34(50)48-19-23(56-33-26-15-27(40)29(54-5)16-25(26)30(55-6)18-44-33)14-28(48)32(49)46-38(17-22(38)11-10-20)35(51)47-58(53)24-12-13-24/h10-11,15-16,18,20-24,28,31H,7-9,12-14,17,19H2,1-6H3,(H,45,52)(H,46,49)(H,47,51)/b11-10-/t20-,21-,22-,23-,28+,31+,38-,58?/m1/s1
• InChIKey: CZSFQTXXRCKCQH-KBWXLQEGSA-N
• XLogP: 5.00
• TPSA: 174.49 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	839.91
LogP ≤ 5	5.00
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

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,9R,13R,14S,18R)-4-(cyclopropylsulfinylcarbamoyl)-18-(7-fluoro-4,6-dimethoxyisoquinolin-1-yl)oxy-9,13-dimethyl-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,9R,13R,14S,18R)-4-(cyclopropylsulfinylcarbamoyl)-18-(7-fluoro-4,6-dimethoxyisoquinolin-1-yl)oxy-9,13-dimethyl-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate (CID 147320552) is (1,1,1-trifluoro-2-methylpropan-2-yl) N-[(1S,4R,6S,7Z,9R,13R,14S,18R)-4-(cyclopropylsulfinylcarbamoyl)-18-(7-fluoro-4,6-dimethoxyisoquinolin-1-yl)oxy-9,13-dimethyl-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,9R,13R,14S,18R)-4-(cyclopropylsulfinylcarbamoyl)-18-(7-fluoro-4,6-dimethoxyisoquinolin-1-yl)oxy-9,13-dimethyl-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,9R,13R,14S,18R)-4-(cyclopropylsulfinylcarbamoyl)-18-(7-fluoro-4,6-dimethoxyisoquinolin-1-yl)oxy-9,13-dimethyl-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate is COc1cc2c(OC)cnc(O[C@@H]3C[C@H]4C(=O)N[C@]5(C(=O)NS(=O)C6CC6)C[C@H]5/C=C\[C@H](C)CCC[C@@H](C)[C@H](NC(=O)OC(C)(C)C(F)(F)F)C(=O)N4C3)c2cc1F.

What is the InChIKey of (1,1,1-trifluoro-2-methylpropan-2-yl) N-[(1S,4R,6S,7Z,9R,13R,14S,18R)-4-(cyclopropylsulfinylcarbamoyl)-18-(7-fluoro-4,6-dimethoxyisoquinolin-1-yl)oxy-9,13-dimethyl-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate?

The InChIKey is CZSFQTXXRCKCQH-KBWXLQEGSA-N. The full InChI is InChI=1S/C39H49F4N5O9S/c1-20-8-7-9-21(2)31(45-36(52)57-37(3,4)39(41,42)43)34(50)48-19-23(56-33-26-15-27(40)29(54-5)16-25(26)30(55-6)18-44-33)14-28(48)32(49)46-38(17-22(38)11-10-20)35(51)47-58(53)24-12-13-24/h10-11,15-16,18,20-24,28,31H,7-9,12-14,17,19H2,1-6H3,(H,45,52)(H,46,49)(H,47,51)/b11-10-/t20-,21-,22-,23-,28+,31+,38-,58?/m1/s1.

What are the key properties of (1,1,1-trifluoro-2-methylpropan-2-yl) N-[(1S,4R,6S,7Z,9R,13R,14S,18R)-4-(cyclopropylsulfinylcarbamoyl)-18-(7-fluoro-4,6-dimethoxyisoquinolin-1-yl)oxy-9,13-dimethyl-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,9R,13R,14S,18R)-4-(cyclopropylsulfinylcarbamoyl)-18-(7-fluoro-4,6-dimethoxyisoquinolin-1-yl)oxy-9,13-dimethyl-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate has a molecular weight of 839.91 g/mol, XLogP of 5.00, 9 rotatable bonds, 3 hydrogen bond donors, and 10 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,9R,13R,14S,18R)-4-(cyclopropylsulfinylcarbamoyl)-18-(7-fluoro-4,6-dimethoxyisoquinolin-1-yl)oxy-9,13-dimethyl-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate is sourced from PubChem (CID 147320552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).