2-(2,6-difluoro-3,5-dimethoxyphenyl)-6-(1-prop-2-enoylpiperidin-3-yl)spiro[1H-2,7-naphthyridine-4,1'-cyclopropane]-3-one

C26H27F2N3O4 — CID 122482530

IUPAC2-(2,6-difluoro-3,5-dimethoxyphenyl)-6-(1-prop-2-enoylpiperidin-3-yl)spiro[1H-2,7-naphthyridine-4,1'-cyclopropane]-3-one
SMILESC=CC(=O)N1CCCC(c2cc3c(cn2)CN(c2c(F)c(OC)cc(OC)c2F)C(=O)C32CC2)C1
InChIInChI=1S/C26H27F2N3O4/c1-4-21(32)30-9-5-6-15(13-30)18-10-17-16(12-29-18)14-31(25(33)26(17)7-8-26)24-22(27)19(34-2)11-20(35-3)23(24)28/h4,10-12,15H,1,5-9,13-14H2,2-3H3
InChIKeyKLYNIAXDZOJTNU-UHFFFAOYSA-N
MW483.52 g/mol
LogP3.85
Rot. Bonds5

About 2-(2,6-difluoro-3,5-dimethoxyphenyl)-6-(1-prop-2-enoylpiperidin-3-yl)spiro[1H-2,7-naphthyridine-4,1'-cyclopropane]-3-one

2-(2,6-difluoro-3,5-dimethoxyphenyl)-6-(1-prop-2-enoylpiperidin-3-yl)spiro[1H-2,7-naphthyridine-4,1'-cyclopropane]-3-one (PubChem CID 122482530) has the molecular formula C26H27F2N3O4 and a molecular weight of 483.52 g/mol. Its IUPAC name is 2-(2,6-difluoro-3,5-dimethoxyphenyl)-6-(1-prop-2-enoylpiperidin-3-yl)spiro[1H-2,7-naphthyridine-4,1'-cyclopropane]-3-one.

Molecular Properties

Compound Name2-(2,6-difluoro-3,5-dimethoxyphenyl)-6-(1-prop-2-enoylpiperidin-3-yl)spiro[1H-2,7-naphthyridine-4,1'-cyclopropane]-3-one
PubChem CID122482530
Molecular FormulaC26H27F2N3O4
Molecular Weight483.52 g/mol
Exact Mass483.20
IUPAC Name2-(2,6-difluoro-3,5-dimethoxyphenyl)-6-(1-prop-2-enoylpiperidin-3-yl)spiro[1H-2,7-naphthyridine-4,1'-cyclopropane]-3-one
SMILESC=CC(=O)N1CCCC(c2cc3c(cn2)CN(c2c(F)c(OC)cc(OC)c2F)C(=O)C32CC2)C1
InChIInChI=1S/C26H27F2N3O4/c1-4-21(32)30-9-5-6-15(13-30)18-10-17-16(12-29-18)14-31(25(33)26(17)7-8-26)24-22(27)19(34-2)11-20(35-3)23(24)28/h4,10-12,15H,1,5-9,13-14H2,2-3H3
InChIKeyKLYNIAXDZOJTNU-UHFFFAOYSA-N
XLogP3.85
TPSA71.97 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.52
LogP ≤ 53.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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 2-(2,6-difluoro-3,5-dimethoxyphenyl)-6-(1-prop-2-enoylpiperidin-3-yl)spiro[1H-2,7-naphthyridine-4,1'-cyclopropane]-3-one?
The IUPAC name of 2-(2,6-difluoro-3,5-dimethoxyphenyl)-6-(1-prop-2-enoylpiperidin-3-yl)spiro[1H-2,7-naphthyridine-4,1'-cyclopropane]-3-one (CID 122482530) is 2-(2,6-difluoro-3,5-dimethoxyphenyl)-6-(1-prop-2-enoylpiperidin-3-yl)spiro[1H-2,7-naphthyridine-4,1'-cyclopropane]-3-one.
What is the SMILES notation for 2-(2,6-difluoro-3,5-dimethoxyphenyl)-6-(1-prop-2-enoylpiperidin-3-yl)spiro[1H-2,7-naphthyridine-4,1'-cyclopropane]-3-one?
The canonical SMILES for 2-(2,6-difluoro-3,5-dimethoxyphenyl)-6-(1-prop-2-enoylpiperidin-3-yl)spiro[1H-2,7-naphthyridine-4,1'-cyclopropane]-3-one is C=CC(=O)N1CCCC(c2cc3c(cn2)CN(c2c(F)c(OC)cc(OC)c2F)C(=O)C32CC2)C1.
What is the InChIKey of 2-(2,6-difluoro-3,5-dimethoxyphenyl)-6-(1-prop-2-enoylpiperidin-3-yl)spiro[1H-2,7-naphthyridine-4,1'-cyclopropane]-3-one?
The InChIKey is KLYNIAXDZOJTNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27F2N3O4/c1-4-21(32)30-9-5-6-15(13-30)18-10-17-16(12-29-18)14-31(25(33)26(17)7-8-26)24-22(27)19(34-2)11-20(35-3)23(24)28/h4,10-12,15H,1,5-9,13-14H2,2-3H3.
What are the key properties of 2-(2,6-difluoro-3,5-dimethoxyphenyl)-6-(1-prop-2-enoylpiperidin-3-yl)spiro[1H-2,7-naphthyridine-4,1'-cyclopropane]-3-one?
2-(2,6-difluoro-3,5-dimethoxyphenyl)-6-(1-prop-2-enoylpiperidin-3-yl)spiro[1H-2,7-naphthyridine-4,1'-cyclopropane]-3-one has a molecular weight of 483.52 g/mol, XLogP of 3.85, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,6-difluoro-3,5-dimethoxyphenyl)-6-(1-prop-2-enoylpiperidin-3-yl)spiro[1H-2,7-naphthyridine-4,1'-cyclopropane]-3-one is sourced from PubChem (CID 122482530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).