(1,1,1-trifluoro-2-methylpropan-2-yl) N-[(13E)-18-[3-(dimethylamino)-6-methoxyisoquinolin-1-yl]oxy-11,13-dimethyl-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadeca-7,13-dien-14-yl]carbamate

C41H53F3N6O9S — CID 123232302

About (1,1,1-trifluoro-2-methylpropan-2-yl) N-[(13E)-18-[3-(dimethylamino)-6-methoxyisoquinolin-1-yl]oxy-11,13-dimethyl-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadeca-7,13-dien-14-yl]carbamate

(1,1,1-trifluoro-2-methylpropan-2-yl) N-[(13E)-18-[3-(dimethylamino)-6-methoxyisoquinolin-1-yl]oxy-11,13-dimethyl-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadeca-7,13-dien-14-yl]carbamate (PubChem CID 123232302) has the molecular formula C41H53F3N6O9S and a molecular weight of 862.97 g/mol. Its IUPAC name is (1,1,1-trifluoro-2-methylpropan-2-yl) N-[(13E)-18-[3-(dimethylamino)-6-methoxyisoquinolin-1-yl]oxy-11,13-dimethyl-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadeca-7,13-dien-14-yl]carbamate.

Molecular Properties

• Compound Name: (1,1,1-trifluoro-2-methylpropan-2-yl) N-[(13E)-18-[3-(dimethylamino)-6-methoxyisoquinolin-1-yl]oxy-11,13-dimethyl-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadeca-7,13-dien-14-yl]carbamate
• PubChem CID: 123232302
• Molecular Formula: C41H53F3N6O9S
• Molecular Weight: 862.97 g/mol
• Exact Mass: 862.35
• IUPAC Name: (1,1,1-trifluoro-2-methylpropan-2-yl) N-[(13E)-18-[3-(dimethylamino)-6-methoxyisoquinolin-1-yl]oxy-11,13-dimethyl-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadeca-7,13-dien-14-yl]carbamate
• SMILES: COc1ccc2c(OC3CC4C(=O)NC5(C(=O)NS(=O)(=O)C6(C)CC6)CC5C=CCCC(C)C/C(C)=C(/NC(=O)OC(C)(C)C(F)(F)F)C(=O)N4C3)nc(N(C)C)cc2c1
• InChI: InChI=1S/C41H53F3N6O9S/c1-23-11-9-10-12-26-21-40(26,36(53)48-60(55,56)39(5)15-16-39)47-33(51)30-20-28(58-34-29-14-13-27(57-8)18-25(29)19-31(45-34)49(6)7)22-50(30)35(52)32(24(2)17-23)46-37(54)59-38(3,4)41(42,43)44/h10,12-14,18-19,23,26,28,30H,9,11,15-17,20-22H2,1-8H3,(H,46,54)(H,47,51)(H,48,53)/b12-10?,32-24+
• InChIKey: RAGVDNASIXJCJC-DHAJKDMDSA-N
• XLogP: 5.25
• TPSA: 185.57 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 9
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	862.97
LogP ≤ 5	5.25
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-[(13E)-18-[3-(dimethylamino)-6-methoxyisoquinolin-1-yl]oxy-11,13-dimethyl-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadeca-7,13-dien-14-yl]carbamate?

The IUPAC name of (1,1,1-trifluoro-2-methylpropan-2-yl) N-[(13E)-18-[3-(dimethylamino)-6-methoxyisoquinolin-1-yl]oxy-11,13-dimethyl-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadeca-7,13-dien-14-yl]carbamate (CID 123232302) is (1,1,1-trifluoro-2-methylpropan-2-yl) N-[(13E)-18-[3-(dimethylamino)-6-methoxyisoquinolin-1-yl]oxy-11,13-dimethyl-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadeca-7,13-dien-14-yl]carbamate.

What is the SMILES notation for (1,1,1-trifluoro-2-methylpropan-2-yl) N-[(13E)-18-[3-(dimethylamino)-6-methoxyisoquinolin-1-yl]oxy-11,13-dimethyl-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadeca-7,13-dien-14-yl]carbamate?

The canonical SMILES for (1,1,1-trifluoro-2-methylpropan-2-yl) N-[(13E)-18-[3-(dimethylamino)-6-methoxyisoquinolin-1-yl]oxy-11,13-dimethyl-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadeca-7,13-dien-14-yl]carbamate is COc1ccc2c(OC3CC4C(=O)NC5(C(=O)NS(=O)(=O)C6(C)CC6)CC5C=CCCC(C)C/C(C)=C(/NC(=O)OC(C)(C)C(F)(F)F)C(=O)N4C3)nc(N(C)C)cc2c1.

What is the InChIKey of (1,1,1-trifluoro-2-methylpropan-2-yl) N-[(13E)-18-[3-(dimethylamino)-6-methoxyisoquinolin-1-yl]oxy-11,13-dimethyl-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadeca-7,13-dien-14-yl]carbamate?

The InChIKey is RAGVDNASIXJCJC-DHAJKDMDSA-N. The full InChI is InChI=1S/C41H53F3N6O9S/c1-23-11-9-10-12-26-21-40(26,36(53)48-60(55,56)39(5)15-16-39)47-33(51)30-20-28(58-34-29-14-13-27(57-8)18-25(29)19-31(45-34)49(6)7)22-50(30)35(52)32(24(2)17-23)46-37(54)59-38(3,4)41(42,43)44/h10,12-14,18-19,23,26,28,30H,9,11,15-17,20-22H2,1-8H3,(H,46,54)(H,47,51)(H,48,53)/b12-10?,32-24+.

What are the key properties of (1,1,1-trifluoro-2-methylpropan-2-yl) N-[(13E)-18-[3-(dimethylamino)-6-methoxyisoquinolin-1-yl]oxy-11,13-dimethyl-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadeca-7,13-dien-14-yl]carbamate?

(1,1,1-trifluoro-2-methylpropan-2-yl) N-[(13E)-18-[3-(dimethylamino)-6-methoxyisoquinolin-1-yl]oxy-11,13-dimethyl-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadeca-7,13-dien-14-yl]carbamate has a molecular weight of 862.97 g/mol, XLogP of 5.25, 9 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-[(13E)-18-[3-(dimethylamino)-6-methoxyisoquinolin-1-yl]oxy-11,13-dimethyl-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadeca-7,13-dien-14-yl]carbamate is sourced from PubChem (CID 123232302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).