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

C38H43F4N5O8S — CID 173280658

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

[(1S,4R,6R,7Z,14S,18R)-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2,15-dioxo-14-[3-(trifluoromethoxy)anilino]-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-18-yl] 4-fluoro-1,3-dihydroisoindole-2-carboxylate (PubChem CID 173280658) has the molecular formula C38H43F4N5O8S and a molecular weight of 805.85 g/mol. Its IUPAC name is [(1S,4R,6R,7Z,14S,18R)-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2,15-dioxo-14-[3-(trifluoromethoxy)anilino]-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,6R,7Z,14S,18R)-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2,15-dioxo-14-[3-(trifluoromethoxy)anilino]-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-18-yl] 4-fluoro-1,3-dihydroisoindole-2-carboxylate
• PubChem CID: 173280658
• Molecular Formula: C38H43F4N5O8S
• Molecular Weight: 805.85 g/mol
• Exact Mass: 805.28
• IUPAC Name: [(1S,4R,6R,7Z,14S,18R)-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2,15-dioxo-14-[3-(trifluoromethoxy)anilino]-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]2/C=C\CCCCC[C@H](Nc2cccc(OC(F)(F)F)c2)C(=O)N2C[C@H](OC(=O)N4Cc5cccc(F)c5C4)C[C@H]2C(=O)N3)CC1
• InChI: InChI=1S/C38H43F4N5O8S/c1-36(15-16-36)56(52,53)45-34(50)37-19-24(37)10-5-3-2-4-6-14-30(43-25-11-8-12-26(17-25)55-38(40,41)42)33(49)47-21-27(18-31(47)32(48)44-37)54-35(51)46-20-23-9-7-13-29(39)28(23)22-46/h5,7-13,17,24,27,30-31,43H,2-4,6,14-16,18-22H2,1H3,(H,44,48)(H,45,50)/b10-5-/t24-,27+,30-,31-,37+/m0/s1
• InChIKey: DTRSAQXHZSDJCH-ADZGPFGOSA-N
• XLogP: 5.02
• TPSA: 163.45 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	805.85
LogP ≤ 5	5.02
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(1S,4R,6R,7Z,14S,18R)-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2,15-dioxo-14-[3-(trifluoromethoxy)anilino]-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,6R,7Z,14S,18R)-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2,15-dioxo-14-[3-(trifluoromethoxy)anilino]-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-18-yl] 4-fluoro-1,3-dihydroisoindole-2-carboxylate (CID 173280658) is [(1S,4R,6R,7Z,14S,18R)-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2,15-dioxo-14-[3-(trifluoromethoxy)anilino]-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,6R,7Z,14S,18R)-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2,15-dioxo-14-[3-(trifluoromethoxy)anilino]-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,6R,7Z,14S,18R)-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2,15-dioxo-14-[3-(trifluoromethoxy)anilino]-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]2/C=C\CCCCC[C@H](Nc2cccc(OC(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,6R,7Z,14S,18R)-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2,15-dioxo-14-[3-(trifluoromethoxy)anilino]-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-18-yl] 4-fluoro-1,3-dihydroisoindole-2-carboxylate?

The InChIKey is DTRSAQXHZSDJCH-ADZGPFGOSA-N. The full InChI is InChI=1S/C38H43F4N5O8S/c1-36(15-16-36)56(52,53)45-34(50)37-19-24(37)10-5-3-2-4-6-14-30(43-25-11-8-12-26(17-25)55-38(40,41)42)33(49)47-21-27(18-31(47)32(48)44-37)54-35(51)46-20-23-9-7-13-29(39)28(23)22-46/h5,7-13,17,24,27,30-31,43H,2-4,6,14-16,18-22H2,1H3,(H,44,48)(H,45,50)/b10-5-/t24-,27+,30-,31-,37+/m0/s1.

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

[(1S,4R,6R,7Z,14S,18R)-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2,15-dioxo-14-[3-(trifluoromethoxy)anilino]-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 805.85 g/mol, XLogP of 5.02, 7 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [(1S,4R,6R,7Z,14S,18R)-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2,15-dioxo-14-[3-(trifluoromethoxy)anilino]-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 173280658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).