N-[[7-(2,6-difluoro-3,5-dimethoxyphenyl)-5,5-dimethyl-6-oxo-8H-2,7-naphthyridin-3-yl]methyl]prop-2-enamide

C22H23F2N3O4 — CID 122477084

IUPACN-[[7-(2,6-difluoro-3,5-dimethoxyphenyl)-5,5-dimethyl-6-oxo-8H-2,7-naphthyridin-3-yl]methyl]prop-2-enamide
SMILESC=CC(=O)NCc1cc2c(cn1)CN(c1c(F)c(OC)cc(OC)c1F)C(=O)C2(C)C
InChIInChI=1S/C22H23F2N3O4/c1-6-17(28)26-10-13-7-14-12(9-25-13)11-27(21(29)22(14,2)3)20-18(23)15(30-4)8-16(31-5)19(20)24/h6-9H,1,10-11H2,2-5H3,(H,26,28)
InChIKeyNRKXDEYPXNONFT-UHFFFAOYSA-N
MW431.44 g/mol
LogP3.00
Rot. Bonds6

About N-[[7-(2,6-difluoro-3,5-dimethoxyphenyl)-5,5-dimethyl-6-oxo-8H-2,7-naphthyridin-3-yl]methyl]prop-2-enamide

N-[[7-(2,6-difluoro-3,5-dimethoxyphenyl)-5,5-dimethyl-6-oxo-8H-2,7-naphthyridin-3-yl]methyl]prop-2-enamide (PubChem CID 122477084) has the molecular formula C22H23F2N3O4 and a molecular weight of 431.44 g/mol. Its IUPAC name is N-[[7-(2,6-difluoro-3,5-dimethoxyphenyl)-5,5-dimethyl-6-oxo-8H-2,7-naphthyridin-3-yl]methyl]prop-2-enamide.

Molecular Properties

Compound NameN-[[7-(2,6-difluoro-3,5-dimethoxyphenyl)-5,5-dimethyl-6-oxo-8H-2,7-naphthyridin-3-yl]methyl]prop-2-enamide
PubChem CID122477084
Molecular FormulaC22H23F2N3O4
Molecular Weight431.44 g/mol
Exact Mass431.17
IUPAC NameN-[[7-(2,6-difluoro-3,5-dimethoxyphenyl)-5,5-dimethyl-6-oxo-8H-2,7-naphthyridin-3-yl]methyl]prop-2-enamide
SMILESC=CC(=O)NCc1cc2c(cn1)CN(c1c(F)c(OC)cc(OC)c1F)C(=O)C2(C)C
InChIInChI=1S/C22H23F2N3O4/c1-6-17(28)26-10-13-7-14-12(9-25-13)11-27(21(29)22(14,2)3)20-18(23)15(30-4)8-16(31-5)19(20)24/h6-9H,1,10-11H2,2-5H3,(H,26,28)
InChIKeyNRKXDEYPXNONFT-UHFFFAOYSA-N
XLogP3.00
TPSA80.76 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.44
LogP ≤ 53.00
H-Bond Donors ≤ 51
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 N-[[7-(2,6-difluoro-3,5-dimethoxyphenyl)-5,5-dimethyl-6-oxo-8H-2,7-naphthyridin-3-yl]methyl]prop-2-enamide?
The IUPAC name of N-[[7-(2,6-difluoro-3,5-dimethoxyphenyl)-5,5-dimethyl-6-oxo-8H-2,7-naphthyridin-3-yl]methyl]prop-2-enamide (CID 122477084) is N-[[7-(2,6-difluoro-3,5-dimethoxyphenyl)-5,5-dimethyl-6-oxo-8H-2,7-naphthyridin-3-yl]methyl]prop-2-enamide.
What is the SMILES notation for N-[[7-(2,6-difluoro-3,5-dimethoxyphenyl)-5,5-dimethyl-6-oxo-8H-2,7-naphthyridin-3-yl]methyl]prop-2-enamide?
The canonical SMILES for N-[[7-(2,6-difluoro-3,5-dimethoxyphenyl)-5,5-dimethyl-6-oxo-8H-2,7-naphthyridin-3-yl]methyl]prop-2-enamide is C=CC(=O)NCc1cc2c(cn1)CN(c1c(F)c(OC)cc(OC)c1F)C(=O)C2(C)C.
What is the InChIKey of N-[[7-(2,6-difluoro-3,5-dimethoxyphenyl)-5,5-dimethyl-6-oxo-8H-2,7-naphthyridin-3-yl]methyl]prop-2-enamide?
The InChIKey is NRKXDEYPXNONFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23F2N3O4/c1-6-17(28)26-10-13-7-14-12(9-25-13)11-27(21(29)22(14,2)3)20-18(23)15(30-4)8-16(31-5)19(20)24/h6-9H,1,10-11H2,2-5H3,(H,26,28).
What are the key properties of N-[[7-(2,6-difluoro-3,5-dimethoxyphenyl)-5,5-dimethyl-6-oxo-8H-2,7-naphthyridin-3-yl]methyl]prop-2-enamide?
N-[[7-(2,6-difluoro-3,5-dimethoxyphenyl)-5,5-dimethyl-6-oxo-8H-2,7-naphthyridin-3-yl]methyl]prop-2-enamide has a molecular weight of 431.44 g/mol, XLogP of 3.00, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[7-(2,6-difluoro-3,5-dimethoxyphenyl)-5,5-dimethyl-6-oxo-8H-2,7-naphthyridin-3-yl]methyl]prop-2-enamide is sourced from PubChem (CID 122477084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).