4-(4-fluoro-3-hydroxynaphthalen-1-yl)-6-(2-prop-2-enoyl-2,7-diazaspiro[3.4]octan-7-yl)-1a,2,3,7b-tetrahydro-1H-cyclopropa[h]quinoline-5-carbonitrile

C30H27FN4O2 — CID 167037485

About 4-(4-fluoro-3-hydroxynaphthalen-1-yl)-6-(2-prop-2-enoyl-2,7-diazaspiro[3.4]octan-7-yl)-1a,2,3,7b-tetrahydro-1H-cyclopropa[h]quinoline-5-carbonitrile

4-(4-fluoro-3-hydroxynaphthalen-1-yl)-6-(2-prop-2-enoyl-2,7-diazaspiro[3.4]octan-7-yl)-1a,2,3,7b-tetrahydro-1H-cyclopropa[h]quinoline-5-carbonitrile (PubChem CID 167037485) has the molecular formula C30H27FN4O2 and a molecular weight of 494.57 g/mol. Its IUPAC name is 4-(4-fluoro-3-hydroxynaphthalen-1-yl)-6-(2-prop-2-enoyl-2,7-diazaspiro[3.4]octan-7-yl)-1a,2,3,7b-tetrahydro-1H-cyclopropa[h]quinoline-5-carbonitrile.

Molecular Properties

• Compound Name: 4-(4-fluoro-3-hydroxynaphthalen-1-yl)-6-(2-prop-2-enoyl-2,7-diazaspiro[3.4]octan-7-yl)-1a,2,3,7b-tetrahydro-1H-cyclopropa[h]quinoline-5-carbonitrile
• PubChem CID: 167037485
• Molecular Formula: C30H27FN4O2
• Molecular Weight: 494.57 g/mol
• Exact Mass: 494.21
• IUPAC Name: 4-(4-fluoro-3-hydroxynaphthalen-1-yl)-6-(2-prop-2-enoyl-2,7-diazaspiro[3.4]octan-7-yl)-1a,2,3,7b-tetrahydro-1H-cyclopropa[h]quinoline-5-carbonitrile
• SMILES: C=CC(=O)N1CC2(CCN(c3nc4c(c(-c5cc(O)c(F)c6ccccc56)c3C#N)CCC3CC43)C2)C1
• InChI: InChI=1S/C30H27FN4O2/c1-2-25(37)35-15-30(16-35)9-10-34(14-30)29-23(13-32)26(20-8-7-17-11-21(17)28(20)33-29)22-12-24(36)27(31)19-6-4-3-5-18(19)22/h2-6,12,17,21,36H,1,7-11,14-16H2
• InChIKey: JUNMFHYKVNHOJV-UHFFFAOYSA-N
• XLogP: 4.89
• 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	494.57
LogP ≤ 5	4.89
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-(2-prop-2-enoyl-2,7-diazaspiro[3.4]octan-7-yl)-1a,2,3,7b-tetrahydro-1H-cyclopropa[h]quinoline-5-carbonitrile?

The IUPAC name of 4-(4-fluoro-3-hydroxynaphthalen-1-yl)-6-(2-prop-2-enoyl-2,7-diazaspiro[3.4]octan-7-yl)-1a,2,3,7b-tetrahydro-1H-cyclopropa[h]quinoline-5-carbonitrile (CID 167037485) is 4-(4-fluoro-3-hydroxynaphthalen-1-yl)-6-(2-prop-2-enoyl-2,7-diazaspiro[3.4]octan-7-yl)-1a,2,3,7b-tetrahydro-1H-cyclopropa[h]quinoline-5-carbonitrile.

What is the SMILES notation for 4-(4-fluoro-3-hydroxynaphthalen-1-yl)-6-(2-prop-2-enoyl-2,7-diazaspiro[3.4]octan-7-yl)-1a,2,3,7b-tetrahydro-1H-cyclopropa[h]quinoline-5-carbonitrile?

The canonical SMILES for 4-(4-fluoro-3-hydroxynaphthalen-1-yl)-6-(2-prop-2-enoyl-2,7-diazaspiro[3.4]octan-7-yl)-1a,2,3,7b-tetrahydro-1H-cyclopropa[h]quinoline-5-carbonitrile is C=CC(=O)N1CC2(CCN(c3nc4c(c(-c5cc(O)c(F)c6ccccc56)c3C#N)CCC3CC43)C2)C1.

What is the InChIKey of 4-(4-fluoro-3-hydroxynaphthalen-1-yl)-6-(2-prop-2-enoyl-2,7-diazaspiro[3.4]octan-7-yl)-1a,2,3,7b-tetrahydro-1H-cyclopropa[h]quinoline-5-carbonitrile?

The InChIKey is JUNMFHYKVNHOJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H27FN4O2/c1-2-25(37)35-15-30(16-35)9-10-34(14-30)29-23(13-32)26(20-8-7-17-11-21(17)28(20)33-29)22-12-24(36)27(31)19-6-4-3-5-18(19)22/h2-6,12,17,21,36H,1,7-11,14-16H2.

What are the key properties of 4-(4-fluoro-3-hydroxynaphthalen-1-yl)-6-(2-prop-2-enoyl-2,7-diazaspiro[3.4]octan-7-yl)-1a,2,3,7b-tetrahydro-1H-cyclopropa[h]quinoline-5-carbonitrile?

4-(4-fluoro-3-hydroxynaphthalen-1-yl)-6-(2-prop-2-enoyl-2,7-diazaspiro[3.4]octan-7-yl)-1a,2,3,7b-tetrahydro-1H-cyclopropa[h]quinoline-5-carbonitrile has a molecular weight of 494.57 g/mol, XLogP of 4.89, 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-(2-prop-2-enoyl-2,7-diazaspiro[3.4]octan-7-yl)-1a,2,3,7b-tetrahydro-1H-cyclopropa[h]quinoline-5-carbonitrile is sourced from PubChem (CID 167037485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).