cyclopentyl-[(1'S,3R,4'R,6'S,7'Z,14'S)-5-(3-fluorophenyl)-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]carbamic acid

C45H52FN5O8S — CID 135340505

About cyclopentyl-[(1'S,3R,4'R,6'S,7'Z,14'S)-5-(3-fluorophenyl)-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]carbamic acid

cyclopentyl-[(1'S,3R,4'R,6'S,7'Z,14'S)-5-(3-fluorophenyl)-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]carbamic acid (PubChem CID 135340505) has the molecular formula C45H52FN5O8S and a molecular weight of 842.00 g/mol. Its IUPAC name is cyclopentyl-[(1'S,3R,4'R,6'S,7'Z,14'S)-5-(3-fluorophenyl)-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]carbamic acid.

Molecular Properties

• Compound Name: cyclopentyl-[(1'S,3R,4'R,6'S,7'Z,14'S)-5-(3-fluorophenyl)-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]carbamic acid
• PubChem CID: 135340505
• Molecular Formula: C45H52FN5O8S
• Molecular Weight: 842.00 g/mol
• Exact Mass: 841.35
• IUPAC Name: cyclopentyl-[(1'S,3R,4'R,6'S,7'Z,14'S)-5-(3-fluorophenyl)-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]carbamic acid
• SMILES: CC1(S(=O)(=O)NC(=O)[C@@]23C[C@H]2/C=C\CCCCC[C@H](N(C(=O)O)C2CCCC2)C(=O)N2C[C@@]4(CCc5c(c(-c6cccc(F)c6)nc6ccccc56)O4)C[C@H]2C(=O)N3)CC1
• InChI: InChI=1S/C45H52FN5O8S/c1-43(22-23-43)60(57,58)49-41(54)45-25-29(45)13-5-3-2-4-6-19-35(51(42(55)56)31-15-7-8-16-31)40(53)50-27-44(26-36(50)39(52)48-45)21-20-33-32-17-9-10-18-34(32)47-37(38(33)59-44)28-12-11-14-30(46)24-28/h5,9-14,17-18,24,29,31,35-36H,2-4,6-8,15-16,19-23,25-27H2,1H3,(H,48,52)(H,49,54)(H,55,56)/b13-5-/t29-,35+,36+,44-,45-/m1/s1
• InChIKey: AHGLWRULLDVSPV-OATPCXTOSA-N
• XLogP: 6.39
• TPSA: 175.31 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	842.00
LogP ≤ 5	6.39
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 cyclopentyl-[(1'S,3R,4'R,6'S,7'Z,14'S)-5-(3-fluorophenyl)-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]carbamic acid?

The IUPAC name of cyclopentyl-[(1'S,3R,4'R,6'S,7'Z,14'S)-5-(3-fluorophenyl)-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]carbamic acid (CID 135340505) is cyclopentyl-[(1'S,3R,4'R,6'S,7'Z,14'S)-5-(3-fluorophenyl)-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]carbamic acid.

What is the SMILES notation for cyclopentyl-[(1'S,3R,4'R,6'S,7'Z,14'S)-5-(3-fluorophenyl)-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]carbamic acid?

The canonical SMILES for cyclopentyl-[(1'S,3R,4'R,6'S,7'Z,14'S)-5-(3-fluorophenyl)-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]carbamic acid is CC1(S(=O)(=O)NC(=O)[C@@]23C[C@H]2/C=C\CCCCC[C@H](N(C(=O)O)C2CCCC2)C(=O)N2C[C@@]4(CCc5c(c(-c6cccc(F)c6)nc6ccccc56)O4)C[C@H]2C(=O)N3)CC1.

What is the InChIKey of cyclopentyl-[(1'S,3R,4'R,6'S,7'Z,14'S)-5-(3-fluorophenyl)-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]carbamic acid?

The InChIKey is AHGLWRULLDVSPV-OATPCXTOSA-N. The full InChI is InChI=1S/C45H52FN5O8S/c1-43(22-23-43)60(57,58)49-41(54)45-25-29(45)13-5-3-2-4-6-19-35(51(42(55)56)31-15-7-8-16-31)40(53)50-27-44(26-36(50)39(52)48-45)21-20-33-32-17-9-10-18-34(32)47-37(38(33)59-44)28-12-11-14-30(46)24-28/h5,9-14,17-18,24,29,31,35-36H,2-4,6-8,15-16,19-23,25-27H2,1H3,(H,48,52)(H,49,54)(H,55,56)/b13-5-/t29-,35+,36+,44-,45-/m1/s1.

What are the key properties of cyclopentyl-[(1'S,3R,4'R,6'S,7'Z,14'S)-5-(3-fluorophenyl)-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]carbamic acid?

cyclopentyl-[(1'S,3R,4'R,6'S,7'Z,14'S)-5-(3-fluorophenyl)-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]carbamic acid has a molecular weight of 842.00 g/mol, XLogP of 6.39, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for cyclopentyl-[(1'S,3R,4'R,6'S,7'Z,14'S)-5-(3-fluorophenyl)-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]carbamic acid is sourced from PubChem (CID 135340505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).