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

C39H50F3N5O10S — CID 78320550

About (1,1,1-trifluoro-2-methylpropan-2-yl) N-[(1S,4S,6R,7Z,11S,13R,14S,18R)-4-(cyclopropylsulfonylcarbamoyl)-18-(6-methoxyisoquinolin-1-yl)oxy-13-(methoxymethyl)-11-methyl-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,4S,6R,7Z,11S,13R,14S,18R)-4-(cyclopropylsulfonylcarbamoyl)-18-(6-methoxyisoquinolin-1-yl)oxy-13-(methoxymethyl)-11-methyl-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate (PubChem CID 78320550) has the molecular formula C39H50F3N5O10S and a molecular weight of 837.91 g/mol. Its IUPAC name is (1,1,1-trifluoro-2-methylpropan-2-yl) N-[(1S,4S,6R,7Z,11S,13R,14S,18R)-4-(cyclopropylsulfonylcarbamoyl)-18-(6-methoxyisoquinolin-1-yl)oxy-13-(methoxymethyl)-11-methyl-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,4S,6R,7Z,11S,13R,14S,18R)-4-(cyclopropylsulfonylcarbamoyl)-18-(6-methoxyisoquinolin-1-yl)oxy-13-(methoxymethyl)-11-methyl-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate
• PubChem CID: 78320550
• Molecular Formula: C39H50F3N5O10S
• Molecular Weight: 837.91 g/mol
• Exact Mass: 837.32
• IUPAC Name: (1,1,1-trifluoro-2-methylpropan-2-yl) N-[(1S,4S,6R,7Z,11S,13R,14S,18R)-4-(cyclopropylsulfonylcarbamoyl)-18-(6-methoxyisoquinolin-1-yl)oxy-13-(methoxymethyl)-11-methyl-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate
• SMILES: COC[C@@H]1C[C@@H](C)CC/C=C\[C@H]2C[C@]2(C(=O)NS(=O)(=O)C2CC2)NC(=O)[C@@H]2C[C@@H](Oc3nccc4cc(OC)ccc34)CN2C(=O)[C@H]1NC(=O)OC(C)(C)C(F)(F)F
• InChI: InChI=1S/C39H50F3N5O10S/c1-22-8-6-7-9-25-19-38(25,35(50)46-58(52,53)28-11-12-28)45-32(48)30-18-27(56-33-29-13-10-26(55-5)17-23(29)14-15-43-33)20-47(30)34(49)31(24(16-22)21-54-4)44-36(51)57-37(2,3)39(40,41)42/h7,9-10,13-15,17,22,24-25,27-28,30-31H,6,8,11-12,16,18-21H2,1-5H3,(H,44,51)(H,45,48)(H,46,50)/b9-7-/t22-,24-,25-,27+,30-,31-,38-/m0/s1
• InChIKey: PGYICTOAVFOBLP-CWTLEXHUSA-N
• XLogP: 4.15
• TPSA: 191.56 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 10
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	837.91
LogP ≤ 5	4.15
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,4S,6R,7Z,11S,13R,14S,18R)-4-(cyclopropylsulfonylcarbamoyl)-18-(6-methoxyisoquinolin-1-yl)oxy-13-(methoxymethyl)-11-methyl-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,4S,6R,7Z,11S,13R,14S,18R)-4-(cyclopropylsulfonylcarbamoyl)-18-(6-methoxyisoquinolin-1-yl)oxy-13-(methoxymethyl)-11-methyl-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate (CID 78320550) is (1,1,1-trifluoro-2-methylpropan-2-yl) N-[(1S,4S,6R,7Z,11S,13R,14S,18R)-4-(cyclopropylsulfonylcarbamoyl)-18-(6-methoxyisoquinolin-1-yl)oxy-13-(methoxymethyl)-11-methyl-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,4S,6R,7Z,11S,13R,14S,18R)-4-(cyclopropylsulfonylcarbamoyl)-18-(6-methoxyisoquinolin-1-yl)oxy-13-(methoxymethyl)-11-methyl-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,4S,6R,7Z,11S,13R,14S,18R)-4-(cyclopropylsulfonylcarbamoyl)-18-(6-methoxyisoquinolin-1-yl)oxy-13-(methoxymethyl)-11-methyl-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate is COC[C@@H]1C[C@@H](C)CC/C=C\[C@H]2C[C@]2(C(=O)NS(=O)(=O)C2CC2)NC(=O)[C@@H]2C[C@@H](Oc3nccc4cc(OC)ccc34)CN2C(=O)[C@H]1NC(=O)OC(C)(C)C(F)(F)F.

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

The InChIKey is PGYICTOAVFOBLP-CWTLEXHUSA-N. The full InChI is InChI=1S/C39H50F3N5O10S/c1-22-8-6-7-9-25-19-38(25,35(50)46-58(52,53)28-11-12-28)45-32(48)30-18-27(56-33-29-13-10-26(55-5)17-23(29)14-15-43-33)20-47(30)34(49)31(24(16-22)21-54-4)44-36(51)57-37(2,3)39(40,41)42/h7,9-10,13-15,17,22,24-25,27-28,30-31H,6,8,11-12,16,18-21H2,1-5H3,(H,44,51)(H,45,48)(H,46,50)/b9-7-/t22-,24-,25-,27+,30-,31-,38-/m0/s1.

What are the key properties of (1,1,1-trifluoro-2-methylpropan-2-yl) N-[(1S,4S,6R,7Z,11S,13R,14S,18R)-4-(cyclopropylsulfonylcarbamoyl)-18-(6-methoxyisoquinolin-1-yl)oxy-13-(methoxymethyl)-11-methyl-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,4S,6R,7Z,11S,13R,14S,18R)-4-(cyclopropylsulfonylcarbamoyl)-18-(6-methoxyisoquinolin-1-yl)oxy-13-(methoxymethyl)-11-methyl-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate has a molecular weight of 837.91 g/mol, XLogP of 4.15, 10 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,4S,6R,7Z,11S,13R,14S,18R)-4-(cyclopropylsulfonylcarbamoyl)-18-(6-methoxyisoquinolin-1-yl)oxy-13-(methoxymethyl)-11-methyl-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate is sourced from PubChem (CID 78320550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).