4-(2-fluorophenyl)-7-(1-methylimidazol-2-yl)-2-(2-prop-2-enoyl-2,7-diazaspiro[3.4]octan-7-yl)-6,8-dihydro-5H-1,7-naphthyridine-3-carbonitrile

C28H28FN7O — CID 167037594

About 4-(2-fluorophenyl)-7-(1-methylimidazol-2-yl)-2-(2-prop-2-enoyl-2,7-diazaspiro[3.4]octan-7-yl)-6,8-dihydro-5H-1,7-naphthyridine-3-carbonitrile

4-(2-fluorophenyl)-7-(1-methylimidazol-2-yl)-2-(2-prop-2-enoyl-2,7-diazaspiro[3.4]octan-7-yl)-6,8-dihydro-5H-1,7-naphthyridine-3-carbonitrile (PubChem CID 167037594) has the molecular formula C28H28FN7O and a molecular weight of 497.58 g/mol. Its IUPAC name is 4-(2-fluorophenyl)-7-(1-methylimidazol-2-yl)-2-(2-prop-2-enoyl-2,7-diazaspiro[3.4]octan-7-yl)-6,8-dihydro-5H-1,7-naphthyridine-3-carbonitrile.

Molecular Properties

• Compound Name: 4-(2-fluorophenyl)-7-(1-methylimidazol-2-yl)-2-(2-prop-2-enoyl-2,7-diazaspiro[3.4]octan-7-yl)-6,8-dihydro-5H-1,7-naphthyridine-3-carbonitrile
• PubChem CID: 167037594
• Molecular Formula: C28H28FN7O
• Molecular Weight: 497.58 g/mol
• Exact Mass: 497.23
• IUPAC Name: 4-(2-fluorophenyl)-7-(1-methylimidazol-2-yl)-2-(2-prop-2-enoyl-2,7-diazaspiro[3.4]octan-7-yl)-6,8-dihydro-5H-1,7-naphthyridine-3-carbonitrile
• SMILES: C=CC(=O)N1CC2(CCN(c3nc4c(c(-c5ccccc5F)c3C#N)CCN(c3nccn3C)C4)C2)C1
• InChI: InChI=1S/C28H28FN7O/c1-3-24(37)36-17-28(18-36)9-12-35(16-28)26-21(14-30)25(19-6-4-5-7-22(19)29)20-8-11-34(15-23(20)32-26)27-31-10-13-33(27)2/h3-7,10,13H,1,8-9,11-12,15-18H2,2H3
• InChIKey: WPSZPKOUOKENAD-UHFFFAOYSA-N
• XLogP: 3.28
• TPSA: 81.29 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	497.58
LogP ≤ 5	3.28
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-(2-fluorophenyl)-7-(1-methylimidazol-2-yl)-2-(2-prop-2-enoyl-2,7-diazaspiro[3.4]octan-7-yl)-6,8-dihydro-5H-1,7-naphthyridine-3-carbonitrile?

The IUPAC name of 4-(2-fluorophenyl)-7-(1-methylimidazol-2-yl)-2-(2-prop-2-enoyl-2,7-diazaspiro[3.4]octan-7-yl)-6,8-dihydro-5H-1,7-naphthyridine-3-carbonitrile (CID 167037594) is 4-(2-fluorophenyl)-7-(1-methylimidazol-2-yl)-2-(2-prop-2-enoyl-2,7-diazaspiro[3.4]octan-7-yl)-6,8-dihydro-5H-1,7-naphthyridine-3-carbonitrile.

What is the SMILES notation for 4-(2-fluorophenyl)-7-(1-methylimidazol-2-yl)-2-(2-prop-2-enoyl-2,7-diazaspiro[3.4]octan-7-yl)-6,8-dihydro-5H-1,7-naphthyridine-3-carbonitrile?

The canonical SMILES for 4-(2-fluorophenyl)-7-(1-methylimidazol-2-yl)-2-(2-prop-2-enoyl-2,7-diazaspiro[3.4]octan-7-yl)-6,8-dihydro-5H-1,7-naphthyridine-3-carbonitrile is C=CC(=O)N1CC2(CCN(c3nc4c(c(-c5ccccc5F)c3C#N)CCN(c3nccn3C)C4)C2)C1.

What is the InChIKey of 4-(2-fluorophenyl)-7-(1-methylimidazol-2-yl)-2-(2-prop-2-enoyl-2,7-diazaspiro[3.4]octan-7-yl)-6,8-dihydro-5H-1,7-naphthyridine-3-carbonitrile?

The InChIKey is WPSZPKOUOKENAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28FN7O/c1-3-24(37)36-17-28(18-36)9-12-35(16-28)26-21(14-30)25(19-6-4-5-7-22(19)29)20-8-11-34(15-23(20)32-26)27-31-10-13-33(27)2/h3-7,10,13H,1,8-9,11-12,15-18H2,2H3.

What are the key properties of 4-(2-fluorophenyl)-7-(1-methylimidazol-2-yl)-2-(2-prop-2-enoyl-2,7-diazaspiro[3.4]octan-7-yl)-6,8-dihydro-5H-1,7-naphthyridine-3-carbonitrile?

4-(2-fluorophenyl)-7-(1-methylimidazol-2-yl)-2-(2-prop-2-enoyl-2,7-diazaspiro[3.4]octan-7-yl)-6,8-dihydro-5H-1,7-naphthyridine-3-carbonitrile has a molecular weight of 497.58 g/mol, XLogP of 3.28, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(2-fluorophenyl)-7-(1-methylimidazol-2-yl)-2-(2-prop-2-enoyl-2,7-diazaspiro[3.4]octan-7-yl)-6,8-dihydro-5H-1,7-naphthyridine-3-carbonitrile is sourced from PubChem (CID 167037594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).