(1,1,1-trifluoro-2-methylpropan-2-yl) N-[[18-(7-fluoro-4-methoxyisoquinolin-1-yl)oxy-11,13-dimethyl-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2,15-dioxo-12-oxa-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-ylidene]amino]carbamate

C38H46F4N6O10S — CID 123157780

About (1,1,1-trifluoro-2-methylpropan-2-yl) N-[[18-(7-fluoro-4-methoxyisoquinolin-1-yl)oxy-11,13-dimethyl-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2,15-dioxo-12-oxa-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-ylidene]amino]carbamate

(1,1,1-trifluoro-2-methylpropan-2-yl) N-[[18-(7-fluoro-4-methoxyisoquinolin-1-yl)oxy-11,13-dimethyl-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2,15-dioxo-12-oxa-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-ylidene]amino]carbamate (PubChem CID 123157780) has the molecular formula C38H46F4N6O10S and a molecular weight of 854.88 g/mol. Its IUPAC name is (1,1,1-trifluoro-2-methylpropan-2-yl) N-[[18-(7-fluoro-4-methoxyisoquinolin-1-yl)oxy-11,13-dimethyl-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2,15-dioxo-12-oxa-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-ylidene]amino]carbamate.

Molecular Properties

• Compound Name: (1,1,1-trifluoro-2-methylpropan-2-yl) N-[[18-(7-fluoro-4-methoxyisoquinolin-1-yl)oxy-11,13-dimethyl-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2,15-dioxo-12-oxa-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-ylidene]amino]carbamate
• PubChem CID: 123157780
• Molecular Formula: C38H46F4N6O10S
• Molecular Weight: 854.88 g/mol
• Exact Mass: 854.29
• IUPAC Name: (1,1,1-trifluoro-2-methylpropan-2-yl) N-[[18-(7-fluoro-4-methoxyisoquinolin-1-yl)oxy-11,13-dimethyl-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2,15-dioxo-12-oxa-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-ylidene]amino]carbamate
• SMILES: COc1cnc(OC2CC3C(=O)NC4(C(=O)NS(=O)(=O)C5(C)CC5)CC4C=CCCC(C)OC(C)C(=NNC(=O)OC(C)(C)C(F)(F)F)C(=O)N3C2)c2cc(F)ccc12
• InChI: InChI=1S/C38H46F4N6O10S/c1-20-9-7-8-10-22-17-37(22,33(51)47-59(53,54)36(5)13-14-36)44-30(49)27-16-24(57-31-26-15-23(39)11-12-25(26)28(55-6)18-43-31)19-48(27)32(50)29(21(2)56-20)45-46-34(52)58-35(3,4)38(40,41)42/h8,10-12,15,18,20-22,24,27H,7,9,13-14,16-17,19H2,1-6H3,(H,44,49)(H,46,52)(H,47,51)
• InChIKey: AQQHKJXGYWOTOM-UHFFFAOYSA-N
• XLogP: 4.17
• TPSA: 203.92 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 12
• Rotatable Bonds: 8
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	854.88
LogP ≤ 5	4.17
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (1,1,1-trifluoro-2-methylpropan-2-yl) N-[[18-(7-fluoro-4-methoxyisoquinolin-1-yl)oxy-11,13-dimethyl-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2,15-dioxo-12-oxa-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-ylidene]amino]carbamate?

The IUPAC name of (1,1,1-trifluoro-2-methylpropan-2-yl) N-[[18-(7-fluoro-4-methoxyisoquinolin-1-yl)oxy-11,13-dimethyl-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2,15-dioxo-12-oxa-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-ylidene]amino]carbamate (CID 123157780) is (1,1,1-trifluoro-2-methylpropan-2-yl) N-[[18-(7-fluoro-4-methoxyisoquinolin-1-yl)oxy-11,13-dimethyl-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2,15-dioxo-12-oxa-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-ylidene]amino]carbamate.

What is the SMILES notation for (1,1,1-trifluoro-2-methylpropan-2-yl) N-[[18-(7-fluoro-4-methoxyisoquinolin-1-yl)oxy-11,13-dimethyl-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2,15-dioxo-12-oxa-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-ylidene]amino]carbamate?

The canonical SMILES for (1,1,1-trifluoro-2-methylpropan-2-yl) N-[[18-(7-fluoro-4-methoxyisoquinolin-1-yl)oxy-11,13-dimethyl-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2,15-dioxo-12-oxa-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-ylidene]amino]carbamate is COc1cnc(OC2CC3C(=O)NC4(C(=O)NS(=O)(=O)C5(C)CC5)CC4C=CCCC(C)OC(C)C(=NNC(=O)OC(C)(C)C(F)(F)F)C(=O)N3C2)c2cc(F)ccc12.

What is the InChIKey of (1,1,1-trifluoro-2-methylpropan-2-yl) N-[[18-(7-fluoro-4-methoxyisoquinolin-1-yl)oxy-11,13-dimethyl-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2,15-dioxo-12-oxa-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-ylidene]amino]carbamate?

The InChIKey is AQQHKJXGYWOTOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H46F4N6O10S/c1-20-9-7-8-10-22-17-37(22,33(51)47-59(53,54)36(5)13-14-36)44-30(49)27-16-24(57-31-26-15-23(39)11-12-25(26)28(55-6)18-43-31)19-48(27)32(50)29(21(2)56-20)45-46-34(52)58-35(3,4)38(40,41)42/h8,10-12,15,18,20-22,24,27H,7,9,13-14,16-17,19H2,1-6H3,(H,44,49)(H,46,52)(H,47,51).

What are the key properties of (1,1,1-trifluoro-2-methylpropan-2-yl) N-[[18-(7-fluoro-4-methoxyisoquinolin-1-yl)oxy-11,13-dimethyl-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2,15-dioxo-12-oxa-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-ylidene]amino]carbamate?

(1,1,1-trifluoro-2-methylpropan-2-yl) N-[[18-(7-fluoro-4-methoxyisoquinolin-1-yl)oxy-11,13-dimethyl-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2,15-dioxo-12-oxa-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-ylidene]amino]carbamate has a molecular weight of 854.88 g/mol, XLogP of 4.17, 8 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for (1,1,1-trifluoro-2-methylpropan-2-yl) N-[[18-(7-fluoro-4-methoxyisoquinolin-1-yl)oxy-11,13-dimethyl-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2,15-dioxo-12-oxa-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-ylidene]amino]carbamate is sourced from PubChem (CID 123157780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).