[(1'S,3R,4'R,6'S,7'Z,14'S)-5-cyclopropyl-7-fluoro-4'-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2',15'-dioxospiro[1,2-dihydropyrano[2,3-c]quinoline-3,18'-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene]-14'-yl]-(1-methylcyclopropyl)carbamic acid

C41H50FN5O8S — CID 135340600

About [(1'S,3R,4'R,6'S,7'Z,14'S)-5-cyclopropyl-7-fluoro-4'-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2',15'-dioxospiro[1,2-dihydropyrano[2,3-c]quinoline-3,18'-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene]-14'-yl]-(1-methylcyclopropyl)carbamic acid

[(1'S,3R,4'R,6'S,7'Z,14'S)-5-cyclopropyl-7-fluoro-4'-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2',15'-dioxospiro[1,2-dihydropyrano[2,3-c]quinoline-3,18'-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene]-14'-yl]-(1-methylcyclopropyl)carbamic acid (PubChem CID 135340600) has the molecular formula C41H50FN5O8S and a molecular weight of 791.94 g/mol. Its IUPAC name is [(1'S,3R,4'R,6'S,7'Z,14'S)-5-cyclopropyl-7-fluoro-4'-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2',15'-dioxospiro[1,2-dihydropyrano[2,3-c]quinoline-3,18'-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene]-14'-yl]-(1-methylcyclopropyl)carbamic acid.

Molecular Properties

• Compound Name: [(1'S,3R,4'R,6'S,7'Z,14'S)-5-cyclopropyl-7-fluoro-4'-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2',15'-dioxospiro[1,2-dihydropyrano[2,3-c]quinoline-3,18'-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene]-14'-yl]-(1-methylcyclopropyl)carbamic acid
• PubChem CID: 135340600
• Molecular Formula: C41H50FN5O8S
• Molecular Weight: 791.94 g/mol
• Exact Mass: 791.34
• IUPAC Name: [(1'S,3R,4'R,6'S,7'Z,14'S)-5-cyclopropyl-7-fluoro-4'-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2',15'-dioxospiro[1,2-dihydropyrano[2,3-c]quinoline-3,18'-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene]-14'-yl]-(1-methylcyclopropyl)carbamic acid
• SMILES: CC1(N(C(=O)O)[C@H]2CCCCC/C=C\[C@@H]3C[C@@]3(C(=O)NS(=O)(=O)C3(C)CC3)NC(=O)[C@@H]3C[C@]4(CCc5c(c(C6CC6)nc6c(F)cccc56)O4)CN3C2=O)CC1
• InChI: InChI=1S/C41H50FN5O8S/c1-38(17-18-38)47(37(51)52)29-12-7-5-3-4-6-9-25-21-41(25,36(50)45-56(53,54)39(2)19-20-39)44-34(48)30-22-40(23-46(30)35(29)49)16-15-27-26-10-8-11-28(42)32(26)43-31(24-13-14-24)33(27)55-40/h6,8-11,24-25,29-30H,3-5,7,12-23H2,1-2H3,(H,44,48)(H,45,50)(H,51,52)/b9-6-/t25-,29+,30+,40-,41-/m1/s1
• InChIKey: LTNVVCAOXMCNOY-JKZKCZAVSA-N
• XLogP: 5.21
• TPSA: 175.31 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	791.94
LogP ≤ 5	5.21
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(1'S,3R,4'R,6'S,7'Z,14'S)-5-cyclopropyl-7-fluoro-4'-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2',15'-dioxospiro[1,2-dihydropyrano[2,3-c]quinoline-3,18'-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene]-14'-yl]-(1-methylcyclopropyl)carbamic acid?

The IUPAC name of [(1'S,3R,4'R,6'S,7'Z,14'S)-5-cyclopropyl-7-fluoro-4'-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2',15'-dioxospiro[1,2-dihydropyrano[2,3-c]quinoline-3,18'-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene]-14'-yl]-(1-methylcyclopropyl)carbamic acid (CID 135340600) is [(1'S,3R,4'R,6'S,7'Z,14'S)-5-cyclopropyl-7-fluoro-4'-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2',15'-dioxospiro[1,2-dihydropyrano[2,3-c]quinoline-3,18'-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene]-14'-yl]-(1-methylcyclopropyl)carbamic acid.

What is the SMILES notation for [(1'S,3R,4'R,6'S,7'Z,14'S)-5-cyclopropyl-7-fluoro-4'-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2',15'-dioxospiro[1,2-dihydropyrano[2,3-c]quinoline-3,18'-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene]-14'-yl]-(1-methylcyclopropyl)carbamic acid?

The canonical SMILES for [(1'S,3R,4'R,6'S,7'Z,14'S)-5-cyclopropyl-7-fluoro-4'-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2',15'-dioxospiro[1,2-dihydropyrano[2,3-c]quinoline-3,18'-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene]-14'-yl]-(1-methylcyclopropyl)carbamic acid is CC1(N(C(=O)O)[C@H]2CCCCC/C=C\[C@@H]3C[C@@]3(C(=O)NS(=O)(=O)C3(C)CC3)NC(=O)[C@@H]3C[C@]4(CCc5c(c(C6CC6)nc6c(F)cccc56)O4)CN3C2=O)CC1.

What is the InChIKey of [(1'S,3R,4'R,6'S,7'Z,14'S)-5-cyclopropyl-7-fluoro-4'-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2',15'-dioxospiro[1,2-dihydropyrano[2,3-c]quinoline-3,18'-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene]-14'-yl]-(1-methylcyclopropyl)carbamic acid?

The InChIKey is LTNVVCAOXMCNOY-JKZKCZAVSA-N. The full InChI is InChI=1S/C41H50FN5O8S/c1-38(17-18-38)47(37(51)52)29-12-7-5-3-4-6-9-25-21-41(25,36(50)45-56(53,54)39(2)19-20-39)44-34(48)30-22-40(23-46(30)35(29)49)16-15-27-26-10-8-11-28(42)32(26)43-31(24-13-14-24)33(27)55-40/h6,8-11,24-25,29-30H,3-5,7,12-23H2,1-2H3,(H,44,48)(H,45,50)(H,51,52)/b9-6-/t25-,29+,30+,40-,41-/m1/s1.

What are the key properties of [(1'S,3R,4'R,6'S,7'Z,14'S)-5-cyclopropyl-7-fluoro-4'-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2',15'-dioxospiro[1,2-dihydropyrano[2,3-c]quinoline-3,18'-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene]-14'-yl]-(1-methylcyclopropyl)carbamic acid?

[(1'S,3R,4'R,6'S,7'Z,14'S)-5-cyclopropyl-7-fluoro-4'-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2',15'-dioxospiro[1,2-dihydropyrano[2,3-c]quinoline-3,18'-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene]-14'-yl]-(1-methylcyclopropyl)carbamic acid has a molecular weight of 791.94 g/mol, XLogP of 5.21, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [(1'S,3R,4'R,6'S,7'Z,14'S)-5-cyclopropyl-7-fluoro-4'-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2',15'-dioxospiro[1,2-dihydropyrano[2,3-c]quinoline-3,18'-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene]-14'-yl]-(1-methylcyclopropyl)carbamic acid is sourced from PubChem (CID 135340600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).