4-(4-fluoro-3-hydroxynaphthalen-1-yl)-6,6-dimethyl-2-(2-prop-2-enoyl-2,7-diazaspiro[3.4]octan-7-yl)-5,7-dihydrocyclopenta[b]pyridine-3-carbonitrile

C30H29FN4O2 — CID 167037223

About 4-(4-fluoro-3-hydroxynaphthalen-1-yl)-6,6-dimethyl-2-(2-prop-2-enoyl-2,7-diazaspiro[3.4]octan-7-yl)-5,7-dihydrocyclopenta[b]pyridine-3-carbonitrile

4-(4-fluoro-3-hydroxynaphthalen-1-yl)-6,6-dimethyl-2-(2-prop-2-enoyl-2,7-diazaspiro[3.4]octan-7-yl)-5,7-dihydrocyclopenta[b]pyridine-3-carbonitrile (PubChem CID 167037223) has the molecular formula C30H29FN4O2 and a molecular weight of 496.59 g/mol. Its IUPAC name is 4-(4-fluoro-3-hydroxynaphthalen-1-yl)-6,6-dimethyl-2-(2-prop-2-enoyl-2,7-diazaspiro[3.4]octan-7-yl)-5,7-dihydrocyclopenta[b]pyridine-3-carbonitrile.

Molecular Properties

• Compound Name: 4-(4-fluoro-3-hydroxynaphthalen-1-yl)-6,6-dimethyl-2-(2-prop-2-enoyl-2,7-diazaspiro[3.4]octan-7-yl)-5,7-dihydrocyclopenta[b]pyridine-3-carbonitrile
• PubChem CID: 167037223
• Molecular Formula: C30H29FN4O2
• Molecular Weight: 496.59 g/mol
• Exact Mass: 496.23
• IUPAC Name: 4-(4-fluoro-3-hydroxynaphthalen-1-yl)-6,6-dimethyl-2-(2-prop-2-enoyl-2,7-diazaspiro[3.4]octan-7-yl)-5,7-dihydrocyclopenta[b]pyridine-3-carbonitrile
• SMILES: C=CC(=O)N1CC2(CCN(c3nc4c(c(-c5cc(O)c(F)c6ccccc56)c3C#N)CC(C)(C)C4)C2)C1
• InChI: InChI=1S/C30H29FN4O2/c1-4-25(37)35-16-30(17-35)9-10-34(15-30)28-22(14-32)26(21-12-29(2,3)13-23(21)33-28)20-11-24(36)27(31)19-8-6-5-7-18(19)20/h4-8,11,36H,1,9-10,12-13,15-17H2,2-3H3
• InChIKey: MMKNIQJYLIFJNY-UHFFFAOYSA-N
• XLogP: 4.97
• TPSA: 80.46 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 3
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	496.59
LogP ≤ 5	4.97
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-(4-fluoro-3-hydroxynaphthalen-1-yl)-6,6-dimethyl-2-(2-prop-2-enoyl-2,7-diazaspiro[3.4]octan-7-yl)-5,7-dihydrocyclopenta[b]pyridine-3-carbonitrile?

The IUPAC name of 4-(4-fluoro-3-hydroxynaphthalen-1-yl)-6,6-dimethyl-2-(2-prop-2-enoyl-2,7-diazaspiro[3.4]octan-7-yl)-5,7-dihydrocyclopenta[b]pyridine-3-carbonitrile (CID 167037223) is 4-(4-fluoro-3-hydroxynaphthalen-1-yl)-6,6-dimethyl-2-(2-prop-2-enoyl-2,7-diazaspiro[3.4]octan-7-yl)-5,7-dihydrocyclopenta[b]pyridine-3-carbonitrile.

What is the SMILES notation for 4-(4-fluoro-3-hydroxynaphthalen-1-yl)-6,6-dimethyl-2-(2-prop-2-enoyl-2,7-diazaspiro[3.4]octan-7-yl)-5,7-dihydrocyclopenta[b]pyridine-3-carbonitrile?

The canonical SMILES for 4-(4-fluoro-3-hydroxynaphthalen-1-yl)-6,6-dimethyl-2-(2-prop-2-enoyl-2,7-diazaspiro[3.4]octan-7-yl)-5,7-dihydrocyclopenta[b]pyridine-3-carbonitrile is C=CC(=O)N1CC2(CCN(c3nc4c(c(-c5cc(O)c(F)c6ccccc56)c3C#N)CC(C)(C)C4)C2)C1.

What is the InChIKey of 4-(4-fluoro-3-hydroxynaphthalen-1-yl)-6,6-dimethyl-2-(2-prop-2-enoyl-2,7-diazaspiro[3.4]octan-7-yl)-5,7-dihydrocyclopenta[b]pyridine-3-carbonitrile?

The InChIKey is MMKNIQJYLIFJNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H29FN4O2/c1-4-25(37)35-16-30(17-35)9-10-34(15-30)28-22(14-32)26(21-12-29(2,3)13-23(21)33-28)20-11-24(36)27(31)19-8-6-5-7-18(19)20/h4-8,11,36H,1,9-10,12-13,15-17H2,2-3H3.

What are the key properties of 4-(4-fluoro-3-hydroxynaphthalen-1-yl)-6,6-dimethyl-2-(2-prop-2-enoyl-2,7-diazaspiro[3.4]octan-7-yl)-5,7-dihydrocyclopenta[b]pyridine-3-carbonitrile?

4-(4-fluoro-3-hydroxynaphthalen-1-yl)-6,6-dimethyl-2-(2-prop-2-enoyl-2,7-diazaspiro[3.4]octan-7-yl)-5,7-dihydrocyclopenta[b]pyridine-3-carbonitrile has a molecular weight of 496.59 g/mol, XLogP of 4.97, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(4-fluoro-3-hydroxynaphthalen-1-yl)-6,6-dimethyl-2-(2-prop-2-enoyl-2,7-diazaspiro[3.4]octan-7-yl)-5,7-dihydrocyclopenta[b]pyridine-3-carbonitrile is sourced from PubChem (CID 167037223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).