4-(4-fluoro-3-hydroxynaphthalen-1-yl)-7,7-dimethyl-2-(2-prop-2-enoyl-2,7-diazaspiro[3.4]octan-7-yl)-5,8-dihydropyrano[4,3-b]pyridine-3-carbonitrile

C30H29FN4O3 — CID 167037085

IUPAC4-(4-fluoro-3-hydroxynaphthalen-1-yl)-7,7-dimethyl-2-(2-prop-2-enoyl-2,7-diazaspiro[3.4]octan-7-yl)-5,8-dihydropyrano[4,3-b]pyridine-3-carbonitrile
SMILESC=CC(=O)N1CC2(CCN(c3nc4c(c(-c5cc(O)c(F)c6ccccc56)c3C#N)COC(C)(C)C4)C2)C1
InChIInChI=1S/C30H29FN4O3/c1-4-25(37)35-16-30(17-35)9-10-34(15-30)28-21(13-32)26(22-14-38-29(2,3)12-23(22)33-28)20-11-24(36)27(31)19-8-6-5-7-18(19)20/h4-8,11,36H,1,9-10,12,14-17H2,2-3H3
InChIKeyCKPSXGSPIRHJQG-UHFFFAOYSA-N
MW512.59 g/mol
LogP4.69
Rot. Bonds3

About 4-(4-fluoro-3-hydroxynaphthalen-1-yl)-7,7-dimethyl-2-(2-prop-2-enoyl-2,7-diazaspiro[3.4]octan-7-yl)-5,8-dihydropyrano[4,3-b]pyridine-3-carbonitrile

4-(4-fluoro-3-hydroxynaphthalen-1-yl)-7,7-dimethyl-2-(2-prop-2-enoyl-2,7-diazaspiro[3.4]octan-7-yl)-5,8-dihydropyrano[4,3-b]pyridine-3-carbonitrile (PubChem CID 167037085) has the molecular formula C30H29FN4O3 and a molecular weight of 512.59 g/mol. Its IUPAC name is 4-(4-fluoro-3-hydroxynaphthalen-1-yl)-7,7-dimethyl-2-(2-prop-2-enoyl-2,7-diazaspiro[3.4]octan-7-yl)-5,8-dihydropyrano[4,3-b]pyridine-3-carbonitrile.

Molecular Properties

Compound Name4-(4-fluoro-3-hydroxynaphthalen-1-yl)-7,7-dimethyl-2-(2-prop-2-enoyl-2,7-diazaspiro[3.4]octan-7-yl)-5,8-dihydropyrano[4,3-b]pyridine-3-carbonitrile
PubChem CID167037085
Molecular FormulaC30H29FN4O3
Molecular Weight512.59 g/mol
Exact Mass512.22
IUPAC Name4-(4-fluoro-3-hydroxynaphthalen-1-yl)-7,7-dimethyl-2-(2-prop-2-enoyl-2,7-diazaspiro[3.4]octan-7-yl)-5,8-dihydropyrano[4,3-b]pyridine-3-carbonitrile
SMILESC=CC(=O)N1CC2(CCN(c3nc4c(c(-c5cc(O)c(F)c6ccccc56)c3C#N)COC(C)(C)C4)C2)C1
InChIInChI=1S/C30H29FN4O3/c1-4-25(37)35-16-30(17-35)9-10-34(15-30)28-21(13-32)26(22-14-38-29(2,3)12-23(22)33-28)20-11-24(36)27(31)19-8-6-5-7-18(19)20/h4-8,11,36H,1,9-10,12,14-17H2,2-3H3
InChIKeyCKPSXGSPIRHJQG-UHFFFAOYSA-N
XLogP4.69
TPSA89.69 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500512.59
LogP ≤ 54.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-(4-fluoro-3-hydroxynaphthalen-1-yl)-7,7-dimethyl-2-(2-prop-2-enoyl-2,7-diazaspiro[3.4]octan-7-yl)-5,8-dihydropyrano[4,3-b]pyridine-3-carbonitrile?
The IUPAC name of 4-(4-fluoro-3-hydroxynaphthalen-1-yl)-7,7-dimethyl-2-(2-prop-2-enoyl-2,7-diazaspiro[3.4]octan-7-yl)-5,8-dihydropyrano[4,3-b]pyridine-3-carbonitrile (CID 167037085) is 4-(4-fluoro-3-hydroxynaphthalen-1-yl)-7,7-dimethyl-2-(2-prop-2-enoyl-2,7-diazaspiro[3.4]octan-7-yl)-5,8-dihydropyrano[4,3-b]pyridine-3-carbonitrile.
What is the SMILES notation for 4-(4-fluoro-3-hydroxynaphthalen-1-yl)-7,7-dimethyl-2-(2-prop-2-enoyl-2,7-diazaspiro[3.4]octan-7-yl)-5,8-dihydropyrano[4,3-b]pyridine-3-carbonitrile?
The canonical SMILES for 4-(4-fluoro-3-hydroxynaphthalen-1-yl)-7,7-dimethyl-2-(2-prop-2-enoyl-2,7-diazaspiro[3.4]octan-7-yl)-5,8-dihydropyrano[4,3-b]pyridine-3-carbonitrile is C=CC(=O)N1CC2(CCN(c3nc4c(c(-c5cc(O)c(F)c6ccccc56)c3C#N)COC(C)(C)C4)C2)C1.
What is the InChIKey of 4-(4-fluoro-3-hydroxynaphthalen-1-yl)-7,7-dimethyl-2-(2-prop-2-enoyl-2,7-diazaspiro[3.4]octan-7-yl)-5,8-dihydropyrano[4,3-b]pyridine-3-carbonitrile?
The InChIKey is CKPSXGSPIRHJQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H29FN4O3/c1-4-25(37)35-16-30(17-35)9-10-34(15-30)28-21(13-32)26(22-14-38-29(2,3)12-23(22)33-28)20-11-24(36)27(31)19-8-6-5-7-18(19)20/h4-8,11,36H,1,9-10,12,14-17H2,2-3H3.
What are the key properties of 4-(4-fluoro-3-hydroxynaphthalen-1-yl)-7,7-dimethyl-2-(2-prop-2-enoyl-2,7-diazaspiro[3.4]octan-7-yl)-5,8-dihydropyrano[4,3-b]pyridine-3-carbonitrile?
4-(4-fluoro-3-hydroxynaphthalen-1-yl)-7,7-dimethyl-2-(2-prop-2-enoyl-2,7-diazaspiro[3.4]octan-7-yl)-5,8-dihydropyrano[4,3-b]pyridine-3-carbonitrile has a molecular weight of 512.59 g/mol, XLogP of 4.69, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-fluoro-3-hydroxynaphthalen-1-yl)-7,7-dimethyl-2-(2-prop-2-enoyl-2,7-diazaspiro[3.4]octan-7-yl)-5,8-dihydropyrano[4,3-b]pyridine-3-carbonitrile is sourced from PubChem (CID 167037085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).