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

C47H58F3N5O10S — CID 89182299

About (1,1,1-trifluoro-2-methylpropan-2-yl) N-[(1S,4R,6S,7Z,11R,13R,14S,18R)-4-(cyclopropylsulfonylcarbamoyl)-18-[6-methoxy-3-(4-propan-2-yloxyphenyl)isoquinolin-1-yl]oxy-11,13-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,11R,13R,14S,18R)-4-(cyclopropylsulfonylcarbamoyl)-18-[6-methoxy-3-(4-propan-2-yloxyphenyl)isoquinolin-1-yl]oxy-11,13-dimethyl-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate (PubChem CID 89182299) has the molecular formula C47H58F3N5O10S and a molecular weight of 942.07 g/mol. Its IUPAC name is (1,1,1-trifluoro-2-methylpropan-2-yl) N-[(1S,4R,6S,7Z,11R,13R,14S,18R)-4-(cyclopropylsulfonylcarbamoyl)-18-[6-methoxy-3-(4-propan-2-yloxyphenyl)isoquinolin-1-yl]oxy-11,13-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,11R,13R,14S,18R)-4-(cyclopropylsulfonylcarbamoyl)-18-[6-methoxy-3-(4-propan-2-yloxyphenyl)isoquinolin-1-yl]oxy-11,13-dimethyl-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate
• PubChem CID: 89182299
• Molecular Formula: C47H58F3N5O10S
• Molecular Weight: 942.07 g/mol
• Exact Mass: 941.39
• IUPAC Name: (1,1,1-trifluoro-2-methylpropan-2-yl) N-[(1S,4R,6S,7Z,11R,13R,14S,18R)-4-(cyclopropylsulfonylcarbamoyl)-18-[6-methoxy-3-(4-propan-2-yloxyphenyl)isoquinolin-1-yl]oxy-11,13-dimethyl-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate
• SMILES: COc1ccc2c(O[C@@H]3C[C@H]4C(=O)N[C@]5(C(=O)NS(=O)(=O)C6CC6)C[C@H]5/C=C\CC[C@@H](C)C[C@@H](C)[C@H](NC(=O)OC(C)(C)C(F)(F)F)C(=O)N4C3)nc(-c3ccc(OC(C)C)cc3)cc2c1
• InChI: InChI=1S/C47H58F3N5O10S/c1-26(2)63-32-14-12-29(13-15-32)37-22-30-21-33(62-7)16-19-36(30)41(51-37)64-34-23-38-40(56)53-46(43(58)54-66(60,61)35-17-18-35)24-31(46)11-9-8-10-27(3)20-28(4)39(42(57)55(38)25-34)52-44(59)65-45(5,6)47(48,49)50/h9,11-16,19,21-22,26-28,31,34-35,38-39H,8,10,17-18,20,23-25H2,1-7H3,(H,52,59)(H,53,56)(H,54,58)/b11-9-/t27-,28-,31-,34-,38+,39+,46-/m1/s1
• InChIKey: KRFOEOTYFAETOO-FKYBLWDUSA-N
• XLogP: 6.98
• TPSA: 191.56 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 11
• Heavy Atoms: 66
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	942.07
LogP ≤ 5	6.98
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

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,11R,13R,14S,18R)-4-(cyclopropylsulfonylcarbamoyl)-18-[6-methoxy-3-(4-propan-2-yloxyphenyl)isoquinolin-1-yl]oxy-11,13-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,11R,13R,14S,18R)-4-(cyclopropylsulfonylcarbamoyl)-18-[6-methoxy-3-(4-propan-2-yloxyphenyl)isoquinolin-1-yl]oxy-11,13-dimethyl-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate (CID 89182299) is (1,1,1-trifluoro-2-methylpropan-2-yl) N-[(1S,4R,6S,7Z,11R,13R,14S,18R)-4-(cyclopropylsulfonylcarbamoyl)-18-[6-methoxy-3-(4-propan-2-yloxyphenyl)isoquinolin-1-yl]oxy-11,13-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,11R,13R,14S,18R)-4-(cyclopropylsulfonylcarbamoyl)-18-[6-methoxy-3-(4-propan-2-yloxyphenyl)isoquinolin-1-yl]oxy-11,13-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,11R,13R,14S,18R)-4-(cyclopropylsulfonylcarbamoyl)-18-[6-methoxy-3-(4-propan-2-yloxyphenyl)isoquinolin-1-yl]oxy-11,13-dimethyl-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate is COc1ccc2c(O[C@@H]3C[C@H]4C(=O)N[C@]5(C(=O)NS(=O)(=O)C6CC6)C[C@H]5/C=C\CC[C@@H](C)C[C@@H](C)[C@H](NC(=O)OC(C)(C)C(F)(F)F)C(=O)N4C3)nc(-c3ccc(OC(C)C)cc3)cc2c1.

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

The InChIKey is KRFOEOTYFAETOO-FKYBLWDUSA-N. The full InChI is InChI=1S/C47H58F3N5O10S/c1-26(2)63-32-14-12-29(13-15-32)37-22-30-21-33(62-7)16-19-36(30)41(51-37)64-34-23-38-40(56)53-46(43(58)54-66(60,61)35-17-18-35)24-31(46)11-9-8-10-27(3)20-28(4)39(42(57)55(38)25-34)52-44(59)65-45(5,6)47(48,49)50/h9,11-16,19,21-22,26-28,31,34-35,38-39H,8,10,17-18,20,23-25H2,1-7H3,(H,52,59)(H,53,56)(H,54,58)/b11-9-/t27-,28-,31-,34-,38+,39+,46-/m1/s1.

What are the key properties of (1,1,1-trifluoro-2-methylpropan-2-yl) N-[(1S,4R,6S,7Z,11R,13R,14S,18R)-4-(cyclopropylsulfonylcarbamoyl)-18-[6-methoxy-3-(4-propan-2-yloxyphenyl)isoquinolin-1-yl]oxy-11,13-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,11R,13R,14S,18R)-4-(cyclopropylsulfonylcarbamoyl)-18-[6-methoxy-3-(4-propan-2-yloxyphenyl)isoquinolin-1-yl]oxy-11,13-dimethyl-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate has a molecular weight of 942.07 g/mol, XLogP of 6.98, 11 rotatable bonds, 3 hydrogen bond donors, and 11 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,11R,13R,14S,18R)-4-(cyclopropylsulfonylcarbamoyl)-18-[6-methoxy-3-(4-propan-2-yloxyphenyl)isoquinolin-1-yl]oxy-11,13-dimethyl-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate is sourced from PubChem (CID 89182299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).