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

C34H44FN5O7S — CID 59554437

About [(1S,4R,6R,7Z,14S,18R)-14-(cyclopropylmethylamino)-4-(cyclopropylsulfonylcarbamoyl)-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,6R,7Z,14S,18R)-14-(cyclopropylmethylamino)-4-(cyclopropylsulfonylcarbamoyl)-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 59554437) has the molecular formula C34H44FN5O7S and a molecular weight of 685.82 g/mol. Its IUPAC name is [(1S,4R,6R,7Z,14S,18R)-14-(cyclopropylmethylamino)-4-(cyclopropylsulfonylcarbamoyl)-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,6R,7Z,14S,18R)-14-(cyclopropylmethylamino)-4-(cyclopropylsulfonylcarbamoyl)-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: 59554437
• Molecular Formula: C34H44FN5O7S
• Molecular Weight: 685.82 g/mol
• Exact Mass: 685.29
• IUPAC Name: [(1S,4R,6R,7Z,14S,18R)-14-(cyclopropylmethylamino)-4-(cyclopropylsulfonylcarbamoyl)-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-18-yl] 4-fluoro-1,3-dihydroisoindole-2-carboxylate
• SMILES: O=C1N[C@]2(C(=O)NS(=O)(=O)C3CC3)C[C@@H]2/C=C\CCCCC[C@H](NCC2CC2)C(=O)N2C[C@H](OC(=O)N3Cc4cccc(F)c4C3)C[C@@H]12
• InChI: InChI=1S/C34H44FN5O7S/c35-27-9-6-7-22-18-39(20-26(22)27)33(44)47-24-15-29-30(41)37-34(32(43)38-48(45,46)25-13-14-25)16-23(34)8-4-2-1-3-5-10-28(31(42)40(29)19-24)36-17-21-11-12-21/h4,6-9,21,23-25,28-29,36H,1-3,5,10-20H2,(H,37,41)(H,38,43)/b8-4-/t23-,24+,28-,29-,34+/m0/s1
• InChIKey: VPZZIQLAFDKXDT-AGJNDRGLSA-N
• XLogP: 2.62
• TPSA: 154.22 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	685.82
LogP ≤ 5	2.62
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,6R,7Z,14S,18R)-14-(cyclopropylmethylamino)-4-(cyclopropylsulfonylcarbamoyl)-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,6R,7Z,14S,18R)-14-(cyclopropylmethylamino)-4-(cyclopropylsulfonylcarbamoyl)-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-18-yl] 4-fluoro-1,3-dihydroisoindole-2-carboxylate (CID 59554437) is [(1S,4R,6R,7Z,14S,18R)-14-(cyclopropylmethylamino)-4-(cyclopropylsulfonylcarbamoyl)-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,6R,7Z,14S,18R)-14-(cyclopropylmethylamino)-4-(cyclopropylsulfonylcarbamoyl)-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,6R,7Z,14S,18R)-14-(cyclopropylmethylamino)-4-(cyclopropylsulfonylcarbamoyl)-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-18-yl] 4-fluoro-1,3-dihydroisoindole-2-carboxylate is O=C1N[C@]2(C(=O)NS(=O)(=O)C3CC3)C[C@@H]2/C=C\CCCCC[C@H](NCC2CC2)C(=O)N2C[C@H](OC(=O)N3Cc4cccc(F)c4C3)C[C@@H]12.

What is the InChIKey of [(1S,4R,6R,7Z,14S,18R)-14-(cyclopropylmethylamino)-4-(cyclopropylsulfonylcarbamoyl)-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 VPZZIQLAFDKXDT-AGJNDRGLSA-N. The full InChI is InChI=1S/C34H44FN5O7S/c35-27-9-6-7-22-18-39(20-26(22)27)33(44)47-24-15-29-30(41)37-34(32(43)38-48(45,46)25-13-14-25)16-23(34)8-4-2-1-3-5-10-28(31(42)40(29)19-24)36-17-21-11-12-21/h4,6-9,21,23-25,28-29,36H,1-3,5,10-20H2,(H,37,41)(H,38,43)/b8-4-/t23-,24+,28-,29-,34+/m0/s1.

What are the key properties of [(1S,4R,6R,7Z,14S,18R)-14-(cyclopropylmethylamino)-4-(cyclopropylsulfonylcarbamoyl)-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,6R,7Z,14S,18R)-14-(cyclopropylmethylamino)-4-(cyclopropylsulfonylcarbamoyl)-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 685.82 g/mol, XLogP of 2.62, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [(1S,4R,6R,7Z,14S,18R)-14-(cyclopropylmethylamino)-4-(cyclopropylsulfonylcarbamoyl)-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 59554437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).