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

C42H49F6N3O8S — CID 158821489

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

methane;(2,2,3,3-tetrafluorocyclobutyl) 2-[(1S,4R,6S,7Z,14R,18S)-1',1'-difluoro-5'-methyl-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2,15-dioxospiro[16-azatricyclo[14.3.0.04,6]nonadec-7-ene-18,3'-2H-pyrano[2,3-c]quinoline]-14-yl]acetate (PubChem CID 158821489) has the molecular formula C42H49F6N3O8S and a molecular weight of 869.92 g/mol. Its IUPAC name is methane;(2,2,3,3-tetrafluorocyclobutyl) 2-[(1S,4R,6S,7Z,14R,18S)-1',1'-difluoro-5'-methyl-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2,15-dioxospiro[16-azatricyclo[14.3.0.04,6]nonadec-7-ene-18,3'-2H-pyrano[2,3-c]quinoline]-14-yl]acetate.

Molecular Properties

• Compound Name: methane;(2,2,3,3-tetrafluorocyclobutyl) 2-[(1S,4R,6S,7Z,14R,18S)-1',1'-difluoro-5'-methyl-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2,15-dioxospiro[16-azatricyclo[14.3.0.04,6]nonadec-7-ene-18,3'-2H-pyrano[2,3-c]quinoline]-14-yl]acetate
• PubChem CID: 158821489
• Molecular Formula: C42H49F6N3O8S
• Molecular Weight: 869.92 g/mol
• Exact Mass: 869.31
• IUPAC Name: methane;(2,2,3,3-tetrafluorocyclobutyl) 2-[(1S,4R,6S,7Z,14R,18S)-1',1'-difluoro-5'-methyl-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2,15-dioxospiro[16-azatricyclo[14.3.0.04,6]nonadec-7-ene-18,3'-2H-pyrano[2,3-c]quinoline]-14-yl]acetate
• SMILES: C.Cc1nc2ccccc2c2c1O[C@@]1(C[C@H]3C(=O)C[C@]4(C(=O)NS(=O)(=O)C5(C)CC5)C[C@H]4/C=C\CCCCC[C@H](CC(=O)OC4CC(F)(F)C4(F)F)C(=O)N3C1)CC2(F)F
• InChI: InChI=1S/C41H45F6N3O8S.CH4/c1-23-33-32(26-12-8-9-13-27(26)48-23)39(42,43)21-37(58-33)18-28-29(51)19-38(35(54)49-59(55,56)36(2)14-15-36)17-25(38)11-7-5-3-4-6-10-24(34(53)50(28)22-37)16-31(52)57-30-20-40(44,45)41(30,46)47;/h7-9,11-13,24-25,28,30H,3-6,10,14-22H2,1-2H3,(H,49,54);1H4/b11-7-;/t24-,25-,28+,30?,37+,38-;/m1./s1
• InChIKey: IVXUBRITGYSGJQ-GACFLVHESA-N
• XLogP: 7.47
• TPSA: 149.04 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	869.92
LogP ≤ 5	7.47
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of methane;(2,2,3,3-tetrafluorocyclobutyl) 2-[(1S,4R,6S,7Z,14R,18S)-1',1'-difluoro-5'-methyl-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2,15-dioxospiro[16-azatricyclo[14.3.0.04,6]nonadec-7-ene-18,3'-2H-pyrano[2,3-c]quinoline]-14-yl]acetate (CID 158821489) is methane;(2,2,3,3-tetrafluorocyclobutyl) 2-[(1S,4R,6S,7Z,14R,18S)-1',1'-difluoro-5'-methyl-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2,15-dioxospiro[16-azatricyclo[14.3.0.04,6]nonadec-7-ene-18,3'-2H-pyrano[2,3-c]quinoline]-14-yl]acetate.

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

The canonical SMILES for methane;(2,2,3,3-tetrafluorocyclobutyl) 2-[(1S,4R,6S,7Z,14R,18S)-1',1'-difluoro-5'-methyl-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2,15-dioxospiro[16-azatricyclo[14.3.0.04,6]nonadec-7-ene-18,3'-2H-pyrano[2,3-c]quinoline]-14-yl]acetate is C.Cc1nc2ccccc2c2c1O[C@@]1(C[C@H]3C(=O)C[C@]4(C(=O)NS(=O)(=O)C5(C)CC5)C[C@H]4/C=C\CCCCC[C@H](CC(=O)OC4CC(F)(F)C4(F)F)C(=O)N3C1)CC2(F)F.

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

The InChIKey is IVXUBRITGYSGJQ-GACFLVHESA-N. The full InChI is InChI=1S/C41H45F6N3O8S.CH4/c1-23-33-32(26-12-8-9-13-27(26)48-23)39(42,43)21-37(58-33)18-28-29(51)19-38(35(54)49-59(55,56)36(2)14-15-36)17-25(38)11-7-5-3-4-6-10-24(34(53)50(28)22-37)16-31(52)57-30-20-40(44,45)41(30,46)47;/h7-9,11-13,24-25,28,30H,3-6,10,14-22H2,1-2H3,(H,49,54);1H4/b11-7-;/t24-,25-,28+,30?,37+,38-;/m1./s1.

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

methane;(2,2,3,3-tetrafluorocyclobutyl) 2-[(1S,4R,6S,7Z,14R,18S)-1',1'-difluoro-5'-methyl-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2,15-dioxospiro[16-azatricyclo[14.3.0.04,6]nonadec-7-ene-18,3'-2H-pyrano[2,3-c]quinoline]-14-yl]acetate has a molecular weight of 869.92 g/mol, XLogP of 7.47, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for methane;(2,2,3,3-tetrafluorocyclobutyl) 2-[(1S,4R,6S,7Z,14R,18S)-1',1'-difluoro-5'-methyl-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2,15-dioxospiro[16-azatricyclo[14.3.0.04,6]nonadec-7-ene-18,3'-2H-pyrano[2,3-c]quinoline]-14-yl]acetate is sourced from PubChem (CID 158821489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).