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

C39H50F3N5O10S — CID 78324020

About (1,1,1-trifluoro-2-methylpropan-2-yl) N-[(1S,4S,6R,7Z,13R,14S,18R)-18-(6-methoxyisoquinolin-1-yl)oxy-13-(methoxymethyl)-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-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,13R,14S,18R)-18-(6-methoxyisoquinolin-1-yl)oxy-13-(methoxymethyl)-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate (PubChem CID 78324020) 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,13R,14S,18R)-18-(6-methoxyisoquinolin-1-yl)oxy-13-(methoxymethyl)-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-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,13R,14S,18R)-18-(6-methoxyisoquinolin-1-yl)oxy-13-(methoxymethyl)-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate
• PubChem CID: 78324020
• 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,13R,14S,18R)-18-(6-methoxyisoquinolin-1-yl)oxy-13-(methoxymethyl)-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate
• SMILES: COC[C@@H]1CCCC/C=C\[C@H]2C[C@]2(C(=O)NS(=O)(=O)C2(C)CC2)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/c1-36(2,39(40,41)42)57-35(51)44-30-24(22-54-4)10-8-6-7-9-11-25-20-38(25,34(50)46-58(52,53)37(3)15-16-37)45-31(48)29-19-27(21-47(29)33(30)49)56-32-28-13-12-26(55-5)18-23(28)14-17-43-32/h9,11-14,17-18,24-25,27,29-30H,6-8,10,15-16,19-22H2,1-5H3,(H,44,51)(H,45,48)(H,46,50)/b11-9-/t24-,25-,27+,29-,30-,38-/m0/s1
• InChIKey: CLBXPPNTSGSEPW-RVWXBYAHSA-N
• XLogP: 4.29
• 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	4.29
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,13R,14S,18R)-18-(6-methoxyisoquinolin-1-yl)oxy-13-(methoxymethyl)-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-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,13R,14S,18R)-18-(6-methoxyisoquinolin-1-yl)oxy-13-(methoxymethyl)-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate (CID 78324020) is (1,1,1-trifluoro-2-methylpropan-2-yl) N-[(1S,4S,6R,7Z,13R,14S,18R)-18-(6-methoxyisoquinolin-1-yl)oxy-13-(methoxymethyl)-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-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,13R,14S,18R)-18-(6-methoxyisoquinolin-1-yl)oxy-13-(methoxymethyl)-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-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,13R,14S,18R)-18-(6-methoxyisoquinolin-1-yl)oxy-13-(methoxymethyl)-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate is COC[C@@H]1CCCC/C=C\[C@H]2C[C@]2(C(=O)NS(=O)(=O)C2(C)CC2)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,13R,14S,18R)-18-(6-methoxyisoquinolin-1-yl)oxy-13-(methoxymethyl)-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate?

The InChIKey is CLBXPPNTSGSEPW-RVWXBYAHSA-N. The full InChI is InChI=1S/C39H50F3N5O10S/c1-36(2,39(40,41)42)57-35(51)44-30-24(22-54-4)10-8-6-7-9-11-25-20-38(25,34(50)46-58(52,53)37(3)15-16-37)45-31(48)29-19-27(21-47(29)33(30)49)56-32-28-13-12-26(55-5)18-23(28)14-17-43-32/h9,11-14,17-18,24-25,27,29-30H,6-8,10,15-16,19-22H2,1-5H3,(H,44,51)(H,45,48)(H,46,50)/b11-9-/t24-,25-,27+,29-,30-,38-/m0/s1.

What are the key properties of (1,1,1-trifluoro-2-methylpropan-2-yl) N-[(1S,4S,6R,7Z,13R,14S,18R)-18-(6-methoxyisoquinolin-1-yl)oxy-13-(methoxymethyl)-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-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,13R,14S,18R)-18-(6-methoxyisoquinolin-1-yl)oxy-13-(methoxymethyl)-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-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 4.29, 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,13R,14S,18R)-18-(6-methoxyisoquinolin-1-yl)oxy-13-(methoxymethyl)-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate is sourced from PubChem (CID 78324020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).