(1'S,3R,4'R,6'S,7'Z,14'R)-14'-[2-(cyclopentylamino)-2-oxoethyl]-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

C46H54FN5O7S — CID 140634778

About (1'S,3R,4'R,6'S,7'Z,14'R)-14'-[2-(cyclopentylamino)-2-oxoethyl]-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'S,7'Z,14'R)-14'-[2-(cyclopentylamino)-2-oxoethyl]-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 140634778) has the molecular formula C46H54FN5O7S and a molecular weight of 840.03 g/mol. Its IUPAC name is (1'S,3R,4'R,6'S,7'Z,14'R)-14'-[2-(cyclopentylamino)-2-oxoethyl]-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'S,7'Z,14'R)-14'-[2-(cyclopentylamino)-2-oxoethyl]-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: 140634778
• Molecular Formula: C46H54FN5O7S
• Molecular Weight: 840.03 g/mol
• Exact Mass: 839.37
• IUPAC Name: (1'S,3R,4'R,6'S,7'Z,14'R)-14'-[2-(cyclopentylamino)-2-oxoethyl]-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](CC(=O)NC2CCCC2)C(=O)N2C[C@@]4(CCc5c(c(-c6cccc(F)c6)nc6ccccc56)O4)C[C@H]2C(=O)N3)CC1
• InChI: InChI=1S/C46H54FN5O7S/c1-44(22-23-44)60(57,58)51-43(56)46-26-31(46)14-6-4-2-3-5-12-30(25-38(53)48-33-16-7-8-17-33)42(55)52-28-45(27-37(52)41(54)50-46)21-20-35-34-18-9-10-19-36(34)49-39(40(35)59-45)29-13-11-15-32(47)24-29/h6,9-11,13-15,18-19,24,30-31,33,37H,2-5,7-8,12,16-17,20-23,25-28H2,1H3,(H,48,53)(H,50,54)(H,51,56)/b14-6-/t30-,31-,37+,45-,46-/m1/s1
• InChIKey: NVDZSDVQLGWHSF-HIJHRMQWSA-N
• XLogP: 6.16
• TPSA: 163.87 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	840.03
LogP ≤ 5	6.16
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'R)-14'-[2-(cyclopentylamino)-2-oxoethyl]-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'S,7'Z,14'R)-14'-[2-(cyclopentylamino)-2-oxoethyl]-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 140634778) is (1'S,3R,4'R,6'S,7'Z,14'R)-14'-[2-(cyclopentylamino)-2-oxoethyl]-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'S,7'Z,14'R)-14'-[2-(cyclopentylamino)-2-oxoethyl]-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'S,7'Z,14'R)-14'-[2-(cyclopentylamino)-2-oxoethyl]-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](CC(=O)NC2CCCC2)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'S,7'Z,14'R)-14'-[2-(cyclopentylamino)-2-oxoethyl]-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 NVDZSDVQLGWHSF-HIJHRMQWSA-N. The full InChI is InChI=1S/C46H54FN5O7S/c1-44(22-23-44)60(57,58)51-43(56)46-26-31(46)14-6-4-2-3-5-12-30(25-38(53)48-33-16-7-8-17-33)42(55)52-28-45(27-37(52)41(54)50-46)21-20-35-34-18-9-10-19-36(34)49-39(40(35)59-45)29-13-11-15-32(47)24-29/h6,9-11,13-15,18-19,24,30-31,33,37H,2-5,7-8,12,16-17,20-23,25-28H2,1H3,(H,48,53)(H,50,54)(H,51,56)/b14-6-/t30-,31-,37+,45-,46-/m1/s1.

What are the key properties of (1'S,3R,4'R,6'S,7'Z,14'R)-14'-[2-(cyclopentylamino)-2-oxoethyl]-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'S,7'Z,14'R)-14'-[2-(cyclopentylamino)-2-oxoethyl]-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 840.03 g/mol, XLogP of 6.16, 7 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'R)-14'-[2-(cyclopentylamino)-2-oxoethyl]-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 140634778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).