1-[4-(5-fluoro-3-pyridinyl)phenyl]-3-[(2E)-1-iminopenta-2,4-dien-2-yl]-6-methyl-7-oxo-5,5a,6,9a-tetrahydro-4H-benzo[g]indazole-8-carbonitrile

C29H24FN5O — CID 153379818

About 1-[4-(5-fluoro-3-pyridinyl)phenyl]-3-[(2E)-1-iminopenta-2,4-dien-2-yl]-6-methyl-7-oxo-5,5a,6,9a-tetrahydro-4H-benzo[g]indazole-8-carbonitrile

1-[4-(5-fluoro-3-pyridinyl)phenyl]-3-[(2E)-1-iminopenta-2,4-dien-2-yl]-6-methyl-7-oxo-5,5a,6,9a-tetrahydro-4H-benzo[g]indazole-8-carbonitrile (PubChem CID 153379818) has the molecular formula C29H24FN5O and a molecular weight of 477.54 g/mol. Its IUPAC name is 1-[4-(5-fluoro-3-pyridinyl)phenyl]-3-[(2E)-1-iminopenta-2,4-dien-2-yl]-6-methyl-7-oxo-5,5a,6,9a-tetrahydro-4H-benzo[g]indazole-8-carbonitrile.

Molecular Properties

• Compound Name: 1-[4-(5-fluoro-3-pyridinyl)phenyl]-3-[(2E)-1-iminopenta-2,4-dien-2-yl]-6-methyl-7-oxo-5,5a,6,9a-tetrahydro-4H-benzo[g]indazole-8-carbonitrile
• PubChem CID: 153379818
• Molecular Formula: C29H24FN5O
• Molecular Weight: 477.54 g/mol
• Exact Mass: 477.20
• IUPAC Name: 1-[4-(5-fluoro-3-pyridinyl)phenyl]-3-[(2E)-1-iminopenta-2,4-dien-2-yl]-6-methyl-7-oxo-5,5a,6,9a-tetrahydro-4H-benzo[g]indazole-8-carbonitrile
• SMILES: [H]/N=C/C(=C\C=C)c1nn(-c2ccc(-c3cncc(F)c3)cc2)c2c1CCC1C(C)C(=O)C(C#N)=CC21
• InChI: InChI=1S/C29H24FN5O/c1-3-4-19(13-31)27-25-10-9-24-17(2)29(36)20(14-32)12-26(24)28(25)35(34-27)23-7-5-18(6-8-23)21-11-22(30)16-33-15-21/h3-8,11-13,15-17,24,26,31H,1,9-10H2,2H3/b19-4+,31-13+
• InChIKey: GXZQYBBJGHRIMM-XSWRHGRFSA-N
• XLogP: 5.61
• TPSA: 95.42 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	477.54
LogP ≤ 5	5.61
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[4-(5-fluoro-3-pyridinyl)phenyl]-3-[(2E)-1-iminopenta-2,4-dien-2-yl]-6-methyl-7-oxo-5,5a,6,9a-tetrahydro-4H-benzo[g]indazole-8-carbonitrile?

The IUPAC name of 1-[4-(5-fluoro-3-pyridinyl)phenyl]-3-[(2E)-1-iminopenta-2,4-dien-2-yl]-6-methyl-7-oxo-5,5a,6,9a-tetrahydro-4H-benzo[g]indazole-8-carbonitrile (CID 153379818) is 1-[4-(5-fluoro-3-pyridinyl)phenyl]-3-[(2E)-1-iminopenta-2,4-dien-2-yl]-6-methyl-7-oxo-5,5a,6,9a-tetrahydro-4H-benzo[g]indazole-8-carbonitrile.

What is the SMILES notation for 1-[4-(5-fluoro-3-pyridinyl)phenyl]-3-[(2E)-1-iminopenta-2,4-dien-2-yl]-6-methyl-7-oxo-5,5a,6,9a-tetrahydro-4H-benzo[g]indazole-8-carbonitrile?

The canonical SMILES for 1-[4-(5-fluoro-3-pyridinyl)phenyl]-3-[(2E)-1-iminopenta-2,4-dien-2-yl]-6-methyl-7-oxo-5,5a,6,9a-tetrahydro-4H-benzo[g]indazole-8-carbonitrile is [H]/N=C/C(=C\C=C)c1nn(-c2ccc(-c3cncc(F)c3)cc2)c2c1CCC1C(C)C(=O)C(C#N)=CC21.

What is the InChIKey of 1-[4-(5-fluoro-3-pyridinyl)phenyl]-3-[(2E)-1-iminopenta-2,4-dien-2-yl]-6-methyl-7-oxo-5,5a,6,9a-tetrahydro-4H-benzo[g]indazole-8-carbonitrile?

The InChIKey is GXZQYBBJGHRIMM-XSWRHGRFSA-N. The full InChI is InChI=1S/C29H24FN5O/c1-3-4-19(13-31)27-25-10-9-24-17(2)29(36)20(14-32)12-26(24)28(25)35(34-27)23-7-5-18(6-8-23)21-11-22(30)16-33-15-21/h3-8,11-13,15-17,24,26,31H,1,9-10H2,2H3/b19-4+,31-13+.

What are the key properties of 1-[4-(5-fluoro-3-pyridinyl)phenyl]-3-[(2E)-1-iminopenta-2,4-dien-2-yl]-6-methyl-7-oxo-5,5a,6,9a-tetrahydro-4H-benzo[g]indazole-8-carbonitrile?

1-[4-(5-fluoro-3-pyridinyl)phenyl]-3-[(2E)-1-iminopenta-2,4-dien-2-yl]-6-methyl-7-oxo-5,5a,6,9a-tetrahydro-4H-benzo[g]indazole-8-carbonitrile has a molecular weight of 477.54 g/mol, XLogP of 5.61, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-(5-fluoro-3-pyridinyl)phenyl]-3-[(2E)-1-iminopenta-2,4-dien-2-yl]-6-methyl-7-oxo-5,5a,6,9a-tetrahydro-4H-benzo[g]indazole-8-carbonitrile is sourced from PubChem (CID 153379818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).