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

C32H37FN6O6 — CID 88863952

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

[(4R,6S,7Z,14S,18R)-4-(cyanocarbamoyl)-14-(cyclopropanecarbonylamino)-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 88863952) has the molecular formula C32H37FN6O6 and a molecular weight of 620.68 g/mol. Its IUPAC name is [(4R,6S,7Z,14S,18R)-4-(cyanocarbamoyl)-14-(cyclopropanecarbonylamino)-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: [(4R,6S,7Z,14S,18R)-4-(cyanocarbamoyl)-14-(cyclopropanecarbonylamino)-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: 88863952
• Molecular Formula: C32H37FN6O6
• Molecular Weight: 620.68 g/mol
• Exact Mass: 620.28
• IUPAC Name: [(4R,6S,7Z,14S,18R)-4-(cyanocarbamoyl)-14-(cyclopropanecarbonylamino)-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-18-yl] 4-fluoro-1,3-dihydroisoindole-2-carboxylate
• SMILES: N#CNC(=O)[C@@]12C[C@H]1/C=C\CCCCC[C@H](NC(=O)C1CC1)C(=O)N1C[C@H](OC(=O)N3Cc4cccc(F)c4C3)CC1C(=O)N2
• InChI: InChI=1S/C32H37FN6O6/c33-24-9-6-7-20-15-38(17-23(20)24)31(44)45-22-13-26-28(41)37-32(30(43)35-18-34)14-21(32)8-4-2-1-3-5-10-25(29(42)39(26)16-22)36-27(40)19-11-12-19/h4,6-9,19,21-22,25-26H,1-3,5,10-17H2,(H,35,43)(H,36,40)(H,37,41)/b8-4-/t21-,22-,25+,26?,32-/m1/s1
• InChIKey: AARHFOQNJRTHBS-DWYAJNERSA-N
• XLogP: 2.13
• TPSA: 160.94 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	620.68
LogP ≤ 5	2.13
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}, {'alert_name': 'enamine', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(4R,6S,7Z,14S,18R)-4-(cyanocarbamoyl)-14-(cyclopropanecarbonylamino)-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 [(4R,6S,7Z,14S,18R)-4-(cyanocarbamoyl)-14-(cyclopropanecarbonylamino)-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-18-yl] 4-fluoro-1,3-dihydroisoindole-2-carboxylate (CID 88863952) is [(4R,6S,7Z,14S,18R)-4-(cyanocarbamoyl)-14-(cyclopropanecarbonylamino)-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 [(4R,6S,7Z,14S,18R)-4-(cyanocarbamoyl)-14-(cyclopropanecarbonylamino)-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 [(4R,6S,7Z,14S,18R)-4-(cyanocarbamoyl)-14-(cyclopropanecarbonylamino)-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-18-yl] 4-fluoro-1,3-dihydroisoindole-2-carboxylate is N#CNC(=O)[C@@]12C[C@H]1/C=C\CCCCC[C@H](NC(=O)C1CC1)C(=O)N1C[C@H](OC(=O)N3Cc4cccc(F)c4C3)CC1C(=O)N2.

What is the InChIKey of [(4R,6S,7Z,14S,18R)-4-(cyanocarbamoyl)-14-(cyclopropanecarbonylamino)-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 AARHFOQNJRTHBS-DWYAJNERSA-N. The full InChI is InChI=1S/C32H37FN6O6/c33-24-9-6-7-20-15-38(17-23(20)24)31(44)45-22-13-26-28(41)37-32(30(43)35-18-34)14-21(32)8-4-2-1-3-5-10-25(29(42)39(26)16-22)36-27(40)19-11-12-19/h4,6-9,19,21-22,25-26H,1-3,5,10-17H2,(H,35,43)(H,36,40)(H,37,41)/b8-4-/t21-,22-,25+,26?,32-/m1/s1.

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

[(4R,6S,7Z,14S,18R)-4-(cyanocarbamoyl)-14-(cyclopropanecarbonylamino)-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 620.68 g/mol, XLogP of 2.13, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [(4R,6S,7Z,14S,18R)-4-(cyanocarbamoyl)-14-(cyclopropanecarbonylamino)-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 88863952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).