(1'S,3R,4'R,6'R,7'Z,14'S)-14'-(cyclohexylcarbamoylamino)-5-(3-fluorophenyl)-N-(1-methylcyclopropyl)sulfonyl-2',15'-dioxospiro[1,2-dihydropyrano[2,3-c]quinoline-3,18'-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene]-4'-carboxamide

C46H55FN6O7S — CID 73387838

About (1'S,3R,4'R,6'R,7'Z,14'S)-14'-(cyclohexylcarbamoylamino)-5-(3-fluorophenyl)-N-(1-methylcyclopropyl)sulfonyl-2',15'-dioxospiro[1,2-dihydropyrano[2,3-c]quinoline-3,18'-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene]-4'-carboxamide

(1'S,3R,4'R,6'R,7'Z,14'S)-14'-(cyclohexylcarbamoylamino)-5-(3-fluorophenyl)-N-(1-methylcyclopropyl)sulfonyl-2',15'-dioxospiro[1,2-dihydropyrano[2,3-c]quinoline-3,18'-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene]-4'-carboxamide (PubChem CID 73387838) has the molecular formula C46H55FN6O7S and a molecular weight of 855.05 g/mol. Its IUPAC name is (1'S,3R,4'R,6'R,7'Z,14'S)-14'-(cyclohexylcarbamoylamino)-5-(3-fluorophenyl)-N-(1-methylcyclopropyl)sulfonyl-2',15'-dioxospiro[1,2-dihydropyrano[2,3-c]quinoline-3,18'-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene]-4'-carboxamide.

Molecular Properties

• Compound Name: (1'S,3R,4'R,6'R,7'Z,14'S)-14'-(cyclohexylcarbamoylamino)-5-(3-fluorophenyl)-N-(1-methylcyclopropyl)sulfonyl-2',15'-dioxospiro[1,2-dihydropyrano[2,3-c]quinoline-3,18'-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene]-4'-carboxamide
• PubChem CID: 73387838
• Molecular Formula: C46H55FN6O7S
• Molecular Weight: 855.05 g/mol
• Exact Mass: 854.38
• IUPAC Name: (1'S,3R,4'R,6'R,7'Z,14'S)-14'-(cyclohexylcarbamoylamino)-5-(3-fluorophenyl)-N-(1-methylcyclopropyl)sulfonyl-2',15'-dioxospiro[1,2-dihydropyrano[2,3-c]quinoline-3,18'-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene]-4'-carboxamide
• SMILES: CC1(S(=O)(=O)NC(=O)[C@@]23C[C@@H]2/C=C\CCCCC[C@H](NC(=O)NC2CCCCC2)C(=O)N2C[C@@]4(CCc5c(c(-c6cccc(F)c6)nc6ccccc56)O4)C[C@H]2C(=O)N3)CC1
• InChI: InChI=1S/C46H55FN6O7S/c1-44(23-24-44)61(58,59)52-42(56)46-26-30(46)14-6-3-2-4-9-20-36(50-43(57)48-32-16-7-5-8-17-32)41(55)53-28-45(27-37(53)40(54)51-46)22-21-34-33-18-10-11-19-35(33)49-38(39(34)60-45)29-13-12-15-31(47)25-29/h6,10-15,18-19,25,30,32,36-37H,2-5,7-9,16-17,20-24,26-28H2,1H3,(H,51,54)(H,52,56)(H2,48,50,57)/b14-6-/t30-,36-,37-,45+,46+/m0/s1
• InChIKey: CXPKLXAFQYXLLK-BNSCFZHFSA-N
• XLogP: 6.10
• TPSA: 175.90 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	855.05
LogP ≤ 5	6.10
H-Bond Donors ≤ 5	4
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'R,7'Z,14'S)-14'-(cyclohexylcarbamoylamino)-5-(3-fluorophenyl)-N-(1-methylcyclopropyl)sulfonyl-2',15'-dioxospiro[1,2-dihydropyrano[2,3-c]quinoline-3,18'-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene]-4'-carboxamide?

The IUPAC name of (1'S,3R,4'R,6'R,7'Z,14'S)-14'-(cyclohexylcarbamoylamino)-5-(3-fluorophenyl)-N-(1-methylcyclopropyl)sulfonyl-2',15'-dioxospiro[1,2-dihydropyrano[2,3-c]quinoline-3,18'-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene]-4'-carboxamide (CID 73387838) is (1'S,3R,4'R,6'R,7'Z,14'S)-14'-(cyclohexylcarbamoylamino)-5-(3-fluorophenyl)-N-(1-methylcyclopropyl)sulfonyl-2',15'-dioxospiro[1,2-dihydropyrano[2,3-c]quinoline-3,18'-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene]-4'-carboxamide.

What is the SMILES notation for (1'S,3R,4'R,6'R,7'Z,14'S)-14'-(cyclohexylcarbamoylamino)-5-(3-fluorophenyl)-N-(1-methylcyclopropyl)sulfonyl-2',15'-dioxospiro[1,2-dihydropyrano[2,3-c]quinoline-3,18'-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene]-4'-carboxamide?

The canonical SMILES for (1'S,3R,4'R,6'R,7'Z,14'S)-14'-(cyclohexylcarbamoylamino)-5-(3-fluorophenyl)-N-(1-methylcyclopropyl)sulfonyl-2',15'-dioxospiro[1,2-dihydropyrano[2,3-c]quinoline-3,18'-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene]-4'-carboxamide is CC1(S(=O)(=O)NC(=O)[C@@]23C[C@@H]2/C=C\CCCCC[C@H](NC(=O)NC2CCCCC2)C(=O)N2C[C@@]4(CCc5c(c(-c6cccc(F)c6)nc6ccccc56)O4)C[C@H]2C(=O)N3)CC1.

What is the InChIKey of (1'S,3R,4'R,6'R,7'Z,14'S)-14'-(cyclohexylcarbamoylamino)-5-(3-fluorophenyl)-N-(1-methylcyclopropyl)sulfonyl-2',15'-dioxospiro[1,2-dihydropyrano[2,3-c]quinoline-3,18'-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene]-4'-carboxamide?

The InChIKey is CXPKLXAFQYXLLK-BNSCFZHFSA-N. The full InChI is InChI=1S/C46H55FN6O7S/c1-44(23-24-44)61(58,59)52-42(56)46-26-30(46)14-6-3-2-4-9-20-36(50-43(57)48-32-16-7-5-8-17-32)41(55)53-28-45(27-37(53)40(54)51-46)22-21-34-33-18-10-11-19-35(33)49-38(39(34)60-45)29-13-12-15-31(47)25-29/h6,10-15,18-19,25,30,32,36-37H,2-5,7-9,16-17,20-24,26-28H2,1H3,(H,51,54)(H,52,56)(H2,48,50,57)/b14-6-/t30-,36-,37-,45+,46+/m0/s1.

What are the key properties of (1'S,3R,4'R,6'R,7'Z,14'S)-14'-(cyclohexylcarbamoylamino)-5-(3-fluorophenyl)-N-(1-methylcyclopropyl)sulfonyl-2',15'-dioxospiro[1,2-dihydropyrano[2,3-c]quinoline-3,18'-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene]-4'-carboxamide?

(1'S,3R,4'R,6'R,7'Z,14'S)-14'-(cyclohexylcarbamoylamino)-5-(3-fluorophenyl)-N-(1-methylcyclopropyl)sulfonyl-2',15'-dioxospiro[1,2-dihydropyrano[2,3-c]quinoline-3,18'-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene]-4'-carboxamide has a molecular weight of 855.05 g/mol, XLogP of 6.10, 6 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (1'S,3R,4'R,6'R,7'Z,14'S)-14'-(cyclohexylcarbamoylamino)-5-(3-fluorophenyl)-N-(1-methylcyclopropyl)sulfonyl-2',15'-dioxospiro[1,2-dihydropyrano[2,3-c]quinoline-3,18'-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene]-4'-carboxamide is sourced from PubChem (CID 73387838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).