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

C39H46F2N4O7S — CID 123407055

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

[(1S,4R,6S,7Z,14S,18R)-14-(4-fluoro-3-methylanilino)-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-en-18-yl] 4-fluoro-1,3-dihydroisoindole-2-carboxylate (PubChem CID 123407055) has the molecular formula C39H46F2N4O7S and a molecular weight of 752.88 g/mol. Its IUPAC name is [(1S,4R,6S,7Z,14S,18R)-14-(4-fluoro-3-methylanilino)-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-en-18-yl] 4-fluoro-1,3-dihydroisoindole-2-carboxylate.

Molecular Properties

• Compound Name: [(1S,4R,6S,7Z,14S,18R)-14-(4-fluoro-3-methylanilino)-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-en-18-yl] 4-fluoro-1,3-dihydroisoindole-2-carboxylate
• PubChem CID: 123407055
• Molecular Formula: C39H46F2N4O7S
• Molecular Weight: 752.88 g/mol
• Exact Mass: 752.31
• IUPAC Name: [(1S,4R,6S,7Z,14S,18R)-14-(4-fluoro-3-methylanilino)-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-en-18-yl] 4-fluoro-1,3-dihydroisoindole-2-carboxylate
• SMILES: Cc1cc(N[C@H]2CCCCC/C=C\[C@@H]3C[C@@]3(C(=O)NS(=O)(=O)C3(C)CC3)CC(=O)[C@@H]3C[C@@H](OC(=O)N4Cc5cccc(F)c5C4)CN3C2=O)ccc1F
• InChI: InChI=1S/C39H46F2N4O7S/c1-24-17-27(13-14-30(24)40)42-32-12-7-5-3-4-6-10-26-19-39(26,36(48)43-53(50,51)38(2)15-16-38)20-34(46)33-18-28(22-45(33)35(32)47)52-37(49)44-21-25-9-8-11-31(41)29(25)23-44/h6,8-11,13-14,17,26,28,32-33,42H,3-5,7,12,15-16,18-23H2,1-2H3,(H,43,48)/b10-6-/t26-,28-,32+,33+,39-/m1/s1
• InChIKey: JRAIWYBUFNKUSF-YODXVHQSSA-N
• XLogP: 5.66
• TPSA: 142.19 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	752.88
LogP ≤ 5	5.66
H-Bond Donors ≤ 5	2
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,7Z,14S,18R)-14-(4-fluoro-3-methylanilino)-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-en-18-yl] 4-fluoro-1,3-dihydroisoindole-2-carboxylate?

The IUPAC name of [(1S,4R,6S,7Z,14S,18R)-14-(4-fluoro-3-methylanilino)-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-en-18-yl] 4-fluoro-1,3-dihydroisoindole-2-carboxylate (CID 123407055) is [(1S,4R,6S,7Z,14S,18R)-14-(4-fluoro-3-methylanilino)-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2,15-dioxo-16-azatricyclo[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,7Z,14S,18R)-14-(4-fluoro-3-methylanilino)-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-en-18-yl] 4-fluoro-1,3-dihydroisoindole-2-carboxylate?

The canonical SMILES for [(1S,4R,6S,7Z,14S,18R)-14-(4-fluoro-3-methylanilino)-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-en-18-yl] 4-fluoro-1,3-dihydroisoindole-2-carboxylate is Cc1cc(N[C@H]2CCCCC/C=C\[C@@H]3C[C@@]3(C(=O)NS(=O)(=O)C3(C)CC3)CC(=O)[C@@H]3C[C@@H](OC(=O)N4Cc5cccc(F)c5C4)CN3C2=O)ccc1F.

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

The InChIKey is JRAIWYBUFNKUSF-YODXVHQSSA-N. The full InChI is InChI=1S/C39H46F2N4O7S/c1-24-17-27(13-14-30(24)40)42-32-12-7-5-3-4-6-10-26-19-39(26,36(48)43-53(50,51)38(2)15-16-38)20-34(46)33-18-28(22-45(33)35(32)47)52-37(49)44-21-25-9-8-11-31(41)29(25)23-44/h6,8-11,13-14,17,26,28,32-33,42H,3-5,7,12,15-16,18-23H2,1-2H3,(H,43,48)/b10-6-/t26-,28-,32+,33+,39-/m1/s1.

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

[(1S,4R,6S,7Z,14S,18R)-14-(4-fluoro-3-methylanilino)-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-en-18-yl] 4-fluoro-1,3-dihydroisoindole-2-carboxylate has a molecular weight of 752.88 g/mol, XLogP of 5.66, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [(1S,4R,6S,7Z,14S,18R)-14-(4-fluoro-3-methylanilino)-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-en-18-yl] 4-fluoro-1,3-dihydroisoindole-2-carboxylate is sourced from PubChem (CID 123407055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).