(1,1,1-trifluoro-2-methylpropan-2-yl) N-[(1S,4S,6R,7Z,11R,13R,14S,18R)-18-(4,5-dimethoxyquinazolin-2-yl)oxy-13-(methoxymethyl)-11-methyl-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate

C40H53F3N6O11S — CID 78319937

About (1,1,1-trifluoro-2-methylpropan-2-yl) N-[(1S,4S,6R,7Z,11R,13R,14S,18R)-18-(4,5-dimethoxyquinazolin-2-yl)oxy-13-(methoxymethyl)-11-methyl-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,11R,13R,14S,18R)-18-(4,5-dimethoxyquinazolin-2-yl)oxy-13-(methoxymethyl)-11-methyl-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate (PubChem CID 78319937) has the molecular formula C40H53F3N6O11S and a molecular weight of 882.96 g/mol. Its IUPAC name is (1,1,1-trifluoro-2-methylpropan-2-yl) N-[(1S,4S,6R,7Z,11R,13R,14S,18R)-18-(4,5-dimethoxyquinazolin-2-yl)oxy-13-(methoxymethyl)-11-methyl-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,11R,13R,14S,18R)-18-(4,5-dimethoxyquinazolin-2-yl)oxy-13-(methoxymethyl)-11-methyl-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate
• PubChem CID: 78319937
• Molecular Formula: C40H53F3N6O11S
• Molecular Weight: 882.96 g/mol
• Exact Mass: 882.34
• IUPAC Name: (1,1,1-trifluoro-2-methylpropan-2-yl) N-[(1S,4S,6R,7Z,11R,13R,14S,18R)-18-(4,5-dimethoxyquinazolin-2-yl)oxy-13-(methoxymethyl)-11-methyl-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]1C[C@H](C)CC/C=C\[C@H]2C[C@]2(C(=O)NS(=O)(=O)C2(C)CC2)NC(=O)[C@@H]2C[C@@H](Oc3nc(OC)c4c(OC)cccc4n3)CN2C(=O)[C@H]1NC(=O)OC(C)(C)C(F)(F)F
• InChI: InChI=1S/C40H53F3N6O11S/c1-22-11-8-9-12-24-19-39(24,34(52)48-61(54,55)38(4)15-16-38)47-31(50)27-18-25(59-35-44-26-13-10-14-28(57-6)29(26)32(46-35)58-7)20-49(27)33(51)30(23(17-22)21-56-5)45-36(53)60-37(2,3)40(41,42)43/h9-10,12-14,22-25,27,30H,8,11,15-21H2,1-7H3,(H,45,53)(H,47,50)(H,48,52)/b12-9-/t22-,23+,24+,25-,27+,30+,39+/m1/s1
• InChIKey: NXIPBBPCFVXHTN-PCHJCFQUSA-N
• XLogP: 3.94
• TPSA: 213.68 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 13
• Rotatable Bonds: 11
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	882.96
LogP ≤ 5	3.94
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	13

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,11R,13R,14S,18R)-18-(4,5-dimethoxyquinazolin-2-yl)oxy-13-(methoxymethyl)-11-methyl-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,11R,13R,14S,18R)-18-(4,5-dimethoxyquinazolin-2-yl)oxy-13-(methoxymethyl)-11-methyl-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate (CID 78319937) is (1,1,1-trifluoro-2-methylpropan-2-yl) N-[(1S,4S,6R,7Z,11R,13R,14S,18R)-18-(4,5-dimethoxyquinazolin-2-yl)oxy-13-(methoxymethyl)-11-methyl-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,11R,13R,14S,18R)-18-(4,5-dimethoxyquinazolin-2-yl)oxy-13-(methoxymethyl)-11-methyl-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,11R,13R,14S,18R)-18-(4,5-dimethoxyquinazolin-2-yl)oxy-13-(methoxymethyl)-11-methyl-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]1C[C@H](C)CC/C=C\[C@H]2C[C@]2(C(=O)NS(=O)(=O)C2(C)CC2)NC(=O)[C@@H]2C[C@@H](Oc3nc(OC)c4c(OC)cccc4n3)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,11R,13R,14S,18R)-18-(4,5-dimethoxyquinazolin-2-yl)oxy-13-(methoxymethyl)-11-methyl-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate?

The InChIKey is NXIPBBPCFVXHTN-PCHJCFQUSA-N. The full InChI is InChI=1S/C40H53F3N6O11S/c1-22-11-8-9-12-24-19-39(24,34(52)48-61(54,55)38(4)15-16-38)47-31(50)27-18-25(59-35-44-26-13-10-14-28(57-6)29(26)32(46-35)58-7)20-49(27)33(51)30(23(17-22)21-56-5)45-36(53)60-37(2,3)40(41,42)43/h9-10,12-14,22-25,27,30H,8,11,15-21H2,1-7H3,(H,45,53)(H,47,50)(H,48,52)/b12-9-/t22-,23+,24+,25-,27+,30+,39+/m1/s1.

What are the key properties of (1,1,1-trifluoro-2-methylpropan-2-yl) N-[(1S,4S,6R,7Z,11R,13R,14S,18R)-18-(4,5-dimethoxyquinazolin-2-yl)oxy-13-(methoxymethyl)-11-methyl-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,11R,13R,14S,18R)-18-(4,5-dimethoxyquinazolin-2-yl)oxy-13-(methoxymethyl)-11-methyl-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 882.96 g/mol, XLogP of 3.94, 11 rotatable bonds, 3 hydrogen bond donors, and 13 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,11R,13R,14S,18R)-18-(4,5-dimethoxyquinazolin-2-yl)oxy-13-(methoxymethyl)-11-methyl-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 78319937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).