(3,3-difluoro-2-methylbutan-2-yl) N-[18-(2,3-dihydro-[1,4]dioxino[2,3-f]isoquinolin-7-yloxy)-13-ethyl-11-methyl-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2,15-dioxo-12-oxa-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate

C41H53F2N5O11S — CID 123842869

About (3,3-difluoro-2-methylbutan-2-yl) N-[18-(2,3-dihydro-[1,4]dioxino[2,3-f]isoquinolin-7-yloxy)-13-ethyl-11-methyl-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2,15-dioxo-12-oxa-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate

(3,3-difluoro-2-methylbutan-2-yl) N-[18-(2,3-dihydro-[1,4]dioxino[2,3-f]isoquinolin-7-yloxy)-13-ethyl-11-methyl-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2,15-dioxo-12-oxa-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate (PubChem CID 123842869) has the molecular formula C41H53F2N5O11S and a molecular weight of 861.96 g/mol. Its IUPAC name is (3,3-difluoro-2-methylbutan-2-yl) N-[18-(2,3-dihydro-[1,4]dioxino[2,3-f]isoquinolin-7-yloxy)-13-ethyl-11-methyl-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2,15-dioxo-12-oxa-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate.

Molecular Properties

• Compound Name: (3,3-difluoro-2-methylbutan-2-yl) N-[18-(2,3-dihydro-[1,4]dioxino[2,3-f]isoquinolin-7-yloxy)-13-ethyl-11-methyl-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2,15-dioxo-12-oxa-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate
• PubChem CID: 123842869
• Molecular Formula: C41H53F2N5O11S
• Molecular Weight: 861.96 g/mol
• Exact Mass: 861.34
• IUPAC Name: (3,3-difluoro-2-methylbutan-2-yl) N-[18-(2,3-dihydro-[1,4]dioxino[2,3-f]isoquinolin-7-yloxy)-13-ethyl-11-methyl-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2,15-dioxo-12-oxa-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate
• SMILES: CCC1OC(C)CCC=CC2CC2(C(=O)NS(=O)(=O)C2(C)CC2)NC(=O)C2CC(Oc3nccc4c5c(ccc34)OCCO5)CN2C(=O)C1NC(=O)OC(C)(C)C(C)(F)F
• InChI: InChI=1S/C41H53F2N5O11S/c1-7-29-31(45-37(52)59-38(3,4)40(6,42)43)35(50)48-22-25(58-34-27-12-13-30-32(56-19-18-55-30)26(27)14-17-44-34)20-28(48)33(49)46-41(21-24(41)11-9-8-10-23(2)57-29)36(51)47-60(53,54)39(5)15-16-39/h9,11-14,17,23-25,28-29,31H,7-8,10,15-16,18-22H2,1-6H3,(H,45,52)(H,46,49)(H,47,51)
• InChIKey: NRUXAQWINLUUDW-UHFFFAOYSA-N
• XLogP: 4.29
• TPSA: 200.79 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 12
• Rotatable Bonds: 9
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	861.96
LogP ≤ 5	4.29
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (3,3-difluoro-2-methylbutan-2-yl) N-[18-(2,3-dihydro-[1,4]dioxino[2,3-f]isoquinolin-7-yloxy)-13-ethyl-11-methyl-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2,15-dioxo-12-oxa-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate?

The IUPAC name of (3,3-difluoro-2-methylbutan-2-yl) N-[18-(2,3-dihydro-[1,4]dioxino[2,3-f]isoquinolin-7-yloxy)-13-ethyl-11-methyl-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2,15-dioxo-12-oxa-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate (CID 123842869) is (3,3-difluoro-2-methylbutan-2-yl) N-[18-(2,3-dihydro-[1,4]dioxino[2,3-f]isoquinolin-7-yloxy)-13-ethyl-11-methyl-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2,15-dioxo-12-oxa-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate.

What is the SMILES notation for (3,3-difluoro-2-methylbutan-2-yl) N-[18-(2,3-dihydro-[1,4]dioxino[2,3-f]isoquinolin-7-yloxy)-13-ethyl-11-methyl-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2,15-dioxo-12-oxa-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate?

The canonical SMILES for (3,3-difluoro-2-methylbutan-2-yl) N-[18-(2,3-dihydro-[1,4]dioxino[2,3-f]isoquinolin-7-yloxy)-13-ethyl-11-methyl-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2,15-dioxo-12-oxa-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate is CCC1OC(C)CCC=CC2CC2(C(=O)NS(=O)(=O)C2(C)CC2)NC(=O)C2CC(Oc3nccc4c5c(ccc34)OCCO5)CN2C(=O)C1NC(=O)OC(C)(C)C(C)(F)F.

What is the InChIKey of (3,3-difluoro-2-methylbutan-2-yl) N-[18-(2,3-dihydro-[1,4]dioxino[2,3-f]isoquinolin-7-yloxy)-13-ethyl-11-methyl-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2,15-dioxo-12-oxa-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate?

The InChIKey is NRUXAQWINLUUDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H53F2N5O11S/c1-7-29-31(45-37(52)59-38(3,4)40(6,42)43)35(50)48-22-25(58-34-27-12-13-30-32(56-19-18-55-30)26(27)14-17-44-34)20-28(48)33(49)46-41(21-24(41)11-9-8-10-23(2)57-29)36(51)47-60(53,54)39(5)15-16-39/h9,11-14,17,23-25,28-29,31H,7-8,10,15-16,18-22H2,1-6H3,(H,45,52)(H,46,49)(H,47,51).

What are the key properties of (3,3-difluoro-2-methylbutan-2-yl) N-[18-(2,3-dihydro-[1,4]dioxino[2,3-f]isoquinolin-7-yloxy)-13-ethyl-11-methyl-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2,15-dioxo-12-oxa-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate?

(3,3-difluoro-2-methylbutan-2-yl) N-[18-(2,3-dihydro-[1,4]dioxino[2,3-f]isoquinolin-7-yloxy)-13-ethyl-11-methyl-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2,15-dioxo-12-oxa-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate has a molecular weight of 861.96 g/mol, XLogP of 4.29, 9 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for (3,3-difluoro-2-methylbutan-2-yl) N-[18-(2,3-dihydro-[1,4]dioxino[2,3-f]isoquinolin-7-yloxy)-13-ethyl-11-methyl-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2,15-dioxo-12-oxa-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate is sourced from PubChem (CID 123842869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).