[(1S,4R,6S,14S,18R)-14-[3-fluoro-5-(trifluoromethyl)anilino]-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-18-yl] 4-fluoro-1,3-dihydroisoindole-2-carboxylate

C38H42F5N5O7S — CID 90924189

About [(1S,4R,6S,14S,18R)-14-[3-fluoro-5-(trifluoromethyl)anilino]-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-18-yl] 4-fluoro-1,3-dihydroisoindole-2-carboxylate

[(1S,4R,6S,14S,18R)-14-[3-fluoro-5-(trifluoromethyl)anilino]-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-18-yl] 4-fluoro-1,3-dihydroisoindole-2-carboxylate (PubChem CID 90924189) has the molecular formula C38H42F5N5O7S and a molecular weight of 807.84 g/mol. Its IUPAC name is [(1S,4R,6S,14S,18R)-14-[3-fluoro-5-(trifluoromethyl)anilino]-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-18-yl] 4-fluoro-1,3-dihydroisoindole-2-carboxylate.

Molecular Properties

• Compound Name: [(1S,4R,6S,14S,18R)-14-[3-fluoro-5-(trifluoromethyl)anilino]-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-18-yl] 4-fluoro-1,3-dihydroisoindole-2-carboxylate
• PubChem CID: 90924189
• Molecular Formula: C38H42F5N5O7S
• Molecular Weight: 807.84 g/mol
• Exact Mass: 807.27
• IUPAC Name: [(1S,4R,6S,14S,18R)-14-[3-fluoro-5-(trifluoromethyl)anilino]-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-18-yl] 4-fluoro-1,3-dihydroisoindole-2-carboxylate
• SMILES: CC1(S(=O)(=O)NC(=O)[C@@]23C[C@H]2C=CCCCCC[C@H](Nc2cc(F)cc(C(F)(F)F)c2)C(=O)N2C[C@H](OC(=O)N4Cc5cccc(F)c5C4)C[C@H]2C(=O)N3)CC1
• InChI: InChI=1S/C38H42F5N5O7S/c1-36(12-13-36)56(53,54)46-34(51)37-18-23(37)9-5-3-2-4-6-11-30(44-26-15-24(38(41,42)43)14-25(39)16-26)33(50)48-20-27(17-31(48)32(49)45-37)55-35(52)47-19-22-8-7-10-29(40)28(22)21-47/h5,7-10,14-16,23,27,30-31,44H,2-4,6,11-13,17-21H2,1H3,(H,45,49)(H,46,51)/t23-,27-,30+,31+,37-/m1/s1
• InChIKey: LUJZOCRQIPHBFH-KUNCTGRSSA-N
• XLogP: 5.28
• TPSA: 154.22 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	807.84
LogP ≤ 5	5.28
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 [(1S,4R,6S,14S,18R)-14-[3-fluoro-5-(trifluoromethyl)anilino]-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-18-yl] 4-fluoro-1,3-dihydroisoindole-2-carboxylate?

The IUPAC name of [(1S,4R,6S,14S,18R)-14-[3-fluoro-5-(trifluoromethyl)anilino]-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-18-yl] 4-fluoro-1,3-dihydroisoindole-2-carboxylate (CID 90924189) is [(1S,4R,6S,14S,18R)-14-[3-fluoro-5-(trifluoromethyl)anilino]-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-18-yl] 4-fluoro-1,3-dihydroisoindole-2-carboxylate.

What is the SMILES notation for [(1S,4R,6S,14S,18R)-14-[3-fluoro-5-(trifluoromethyl)anilino]-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-18-yl] 4-fluoro-1,3-dihydroisoindole-2-carboxylate?

The canonical SMILES for [(1S,4R,6S,14S,18R)-14-[3-fluoro-5-(trifluoromethyl)anilino]-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-18-yl] 4-fluoro-1,3-dihydroisoindole-2-carboxylate is CC1(S(=O)(=O)NC(=O)[C@@]23C[C@H]2C=CCCCCC[C@H](Nc2cc(F)cc(C(F)(F)F)c2)C(=O)N2C[C@H](OC(=O)N4Cc5cccc(F)c5C4)C[C@H]2C(=O)N3)CC1.

What is the InChIKey of [(1S,4R,6S,14S,18R)-14-[3-fluoro-5-(trifluoromethyl)anilino]-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-18-yl] 4-fluoro-1,3-dihydroisoindole-2-carboxylate?

The InChIKey is LUJZOCRQIPHBFH-KUNCTGRSSA-N. The full InChI is InChI=1S/C38H42F5N5O7S/c1-36(12-13-36)56(53,54)46-34(51)37-18-23(37)9-5-3-2-4-6-11-30(44-26-15-24(38(41,42)43)14-25(39)16-26)33(50)48-20-27(17-31(48)32(49)45-37)55-35(52)47-19-22-8-7-10-29(40)28(22)21-47/h5,7-10,14-16,23,27,30-31,44H,2-4,6,11-13,17-21H2,1H3,(H,45,49)(H,46,51)/t23-,27-,30+,31+,37-/m1/s1.

What are the key properties of [(1S,4R,6S,14S,18R)-14-[3-fluoro-5-(trifluoromethyl)anilino]-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-18-yl] 4-fluoro-1,3-dihydroisoindole-2-carboxylate?

[(1S,4R,6S,14S,18R)-14-[3-fluoro-5-(trifluoromethyl)anilino]-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-18-yl] 4-fluoro-1,3-dihydroisoindole-2-carboxylate has a molecular weight of 807.84 g/mol, XLogP of 5.28, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [(1S,4R,6S,14S,18R)-14-[3-fluoro-5-(trifluoromethyl)anilino]-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-18-yl] 4-fluoro-1,3-dihydroisoindole-2-carboxylate is sourced from PubChem (CID 90924189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).