methane;(1-methylcyclopropyl)methyl 2-[(1'S,3R,4'R,6'S,7'Z,14'R)-8,9-difluoro-5-methyl-4'-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2',15'-dioxospiro[1,2-dihydropyrano[2,3-c]quinoline-3,18'-16-azatricyclo[14.3.0.04,6]nonadec-7-ene]-14'-yl]acetate

C43H55F2N3O8S — CID 161458593

About methane;(1-methylcyclopropyl)methyl 2-[(1'S,3R,4'R,6'S,7'Z,14'R)-8,9-difluoro-5-methyl-4'-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2',15'-dioxospiro[1,2-dihydropyrano[2,3-c]quinoline-3,18'-16-azatricyclo[14.3.0.04,6]nonadec-7-ene]-14'-yl]acetate

methane;(1-methylcyclopropyl)methyl 2-[(1'S,3R,4'R,6'S,7'Z,14'R)-8,9-difluoro-5-methyl-4'-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2',15'-dioxospiro[1,2-dihydropyrano[2,3-c]quinoline-3,18'-16-azatricyclo[14.3.0.04,6]nonadec-7-ene]-14'-yl]acetate (PubChem CID 161458593) has the molecular formula C43H55F2N3O8S and a molecular weight of 811.99 g/mol. Its IUPAC name is methane;(1-methylcyclopropyl)methyl 2-[(1'S,3R,4'R,6'S,7'Z,14'R)-8,9-difluoro-5-methyl-4'-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2',15'-dioxospiro[1,2-dihydropyrano[2,3-c]quinoline-3,18'-16-azatricyclo[14.3.0.04,6]nonadec-7-ene]-14'-yl]acetate.

Molecular Properties

• Compound Name: methane;(1-methylcyclopropyl)methyl 2-[(1'S,3R,4'R,6'S,7'Z,14'R)-8,9-difluoro-5-methyl-4'-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2',15'-dioxospiro[1,2-dihydropyrano[2,3-c]quinoline-3,18'-16-azatricyclo[14.3.0.04,6]nonadec-7-ene]-14'-yl]acetate
• PubChem CID: 161458593
• Molecular Formula: C43H55F2N3O8S
• Molecular Weight: 811.99 g/mol
• Exact Mass: 811.37
• IUPAC Name: methane;(1-methylcyclopropyl)methyl 2-[(1'S,3R,4'R,6'S,7'Z,14'R)-8,9-difluoro-5-methyl-4'-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2',15'-dioxospiro[1,2-dihydropyrano[2,3-c]quinoline-3,18'-16-azatricyclo[14.3.0.04,6]nonadec-7-ene]-14'-yl]acetate
• SMILES: C.Cc1nc2cc(F)c(F)cc2c2c1O[C@]1(CC2)C[C@H]2C(=O)C[C@]3(C(=O)NS(=O)(=O)C4(C)CC4)C[C@H]3/C=C\CCCCC[C@H](CC(=O)OCC3(C)CC3)C(=O)N2C1
• InChI: InChI=1S/C42H51F2N3O8S.CH4/c1-25-36-28(29-18-30(43)31(44)19-32(29)45-25)11-12-41(55-36)21-33-34(48)22-42(38(51)46-56(52,53)40(3)15-16-40)20-27(42)10-8-6-4-5-7-9-26(37(50)47(33)23-41)17-35(49)54-24-39(2)13-14-39;/h8,10,18-19,26-27,33H,4-7,9,11-17,20-24H2,1-3H3,(H,46,51);1H4/b10-8-;/t26-,27-,33+,41-,42-;/m1./s1
• InChIKey: WBMMYNWQZXSJNV-KUZPBXNPSA-N
• XLogP: 6.96
• TPSA: 149.04 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	811.99
LogP ≤ 5	6.96
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methane;(1-methylcyclopropyl)methyl 2-[(1'S,3R,4'R,6'S,7'Z,14'R)-8,9-difluoro-5-methyl-4'-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2',15'-dioxospiro[1,2-dihydropyrano[2,3-c]quinoline-3,18'-16-azatricyclo[14.3.0.04,6]nonadec-7-ene]-14'-yl]acetate?

The IUPAC name of methane;(1-methylcyclopropyl)methyl 2-[(1'S,3R,4'R,6'S,7'Z,14'R)-8,9-difluoro-5-methyl-4'-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2',15'-dioxospiro[1,2-dihydropyrano[2,3-c]quinoline-3,18'-16-azatricyclo[14.3.0.04,6]nonadec-7-ene]-14'-yl]acetate (CID 161458593) is methane;(1-methylcyclopropyl)methyl 2-[(1'S,3R,4'R,6'S,7'Z,14'R)-8,9-difluoro-5-methyl-4'-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2',15'-dioxospiro[1,2-dihydropyrano[2,3-c]quinoline-3,18'-16-azatricyclo[14.3.0.04,6]nonadec-7-ene]-14'-yl]acetate.

What is the SMILES notation for methane;(1-methylcyclopropyl)methyl 2-[(1'S,3R,4'R,6'S,7'Z,14'R)-8,9-difluoro-5-methyl-4'-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2',15'-dioxospiro[1,2-dihydropyrano[2,3-c]quinoline-3,18'-16-azatricyclo[14.3.0.04,6]nonadec-7-ene]-14'-yl]acetate?

The canonical SMILES for methane;(1-methylcyclopropyl)methyl 2-[(1'S,3R,4'R,6'S,7'Z,14'R)-8,9-difluoro-5-methyl-4'-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2',15'-dioxospiro[1,2-dihydropyrano[2,3-c]quinoline-3,18'-16-azatricyclo[14.3.0.04,6]nonadec-7-ene]-14'-yl]acetate is C.Cc1nc2cc(F)c(F)cc2c2c1O[C@]1(CC2)C[C@H]2C(=O)C[C@]3(C(=O)NS(=O)(=O)C4(C)CC4)C[C@H]3/C=C\CCCCC[C@H](CC(=O)OCC3(C)CC3)C(=O)N2C1.

What is the InChIKey of methane;(1-methylcyclopropyl)methyl 2-[(1'S,3R,4'R,6'S,7'Z,14'R)-8,9-difluoro-5-methyl-4'-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2',15'-dioxospiro[1,2-dihydropyrano[2,3-c]quinoline-3,18'-16-azatricyclo[14.3.0.04,6]nonadec-7-ene]-14'-yl]acetate?

The InChIKey is WBMMYNWQZXSJNV-KUZPBXNPSA-N. The full InChI is InChI=1S/C42H51F2N3O8S.CH4/c1-25-36-28(29-18-30(43)31(44)19-32(29)45-25)11-12-41(55-36)21-33-34(48)22-42(38(51)46-56(52,53)40(3)15-16-40)20-27(42)10-8-6-4-5-7-9-26(37(50)47(33)23-41)17-35(49)54-24-39(2)13-14-39;/h8,10,18-19,26-27,33H,4-7,9,11-17,20-24H2,1-3H3,(H,46,51);1H4/b10-8-;/t26-,27-,33+,41-,42-;/m1./s1.

What are the key properties of methane;(1-methylcyclopropyl)methyl 2-[(1'S,3R,4'R,6'S,7'Z,14'R)-8,9-difluoro-5-methyl-4'-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2',15'-dioxospiro[1,2-dihydropyrano[2,3-c]quinoline-3,18'-16-azatricyclo[14.3.0.04,6]nonadec-7-ene]-14'-yl]acetate?

methane;(1-methylcyclopropyl)methyl 2-[(1'S,3R,4'R,6'S,7'Z,14'R)-8,9-difluoro-5-methyl-4'-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2',15'-dioxospiro[1,2-dihydropyrano[2,3-c]quinoline-3,18'-16-azatricyclo[14.3.0.04,6]nonadec-7-ene]-14'-yl]acetate has a molecular weight of 811.99 g/mol, XLogP of 6.96, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for methane;(1-methylcyclopropyl)methyl 2-[(1'S,3R,4'R,6'S,7'Z,14'R)-8,9-difluoro-5-methyl-4'-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2',15'-dioxospiro[1,2-dihydropyrano[2,3-c]quinoline-3,18'-16-azatricyclo[14.3.0.04,6]nonadec-7-ene]-14'-yl]acetate is sourced from PubChem (CID 161458593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).