N-[3-[3-(3,5-dimethoxyphenyl)-2-oxo-1-propan-2-yl-1,6-naphthyridin-7-yl]-4-fluorophenyl]prop-2-enamide

C28H26FN3O4 — CID 118232093

IUPACN-[3-[3-(3,5-dimethoxyphenyl)-2-oxo-1-propan-2-yl-1,6-naphthyridin-7-yl]-4-fluorophenyl]prop-2-enamide
SMILESC=CC(=O)Nc1ccc(F)c(-c2cc3c(cn2)cc(-c2cc(OC)cc(OC)c2)c(=O)n3C(C)C)c1
InChIInChI=1S/C28H26FN3O4/c1-6-27(33)31-19-7-8-24(29)23(12-19)25-14-26-18(15-30-25)11-22(28(34)32(26)16(2)3)17-9-20(35-4)13-21(10-17)36-5/h6-16H,1H2,2-5H3,(H,31,33)
InChIKeyCVDUKEWPLFFDGS-UHFFFAOYSA-N
MW487.53 g/mol
LogP5.59
Rot. Bonds7

About N-[3-[3-(3,5-dimethoxyphenyl)-2-oxo-1-propan-2-yl-1,6-naphthyridin-7-yl]-4-fluorophenyl]prop-2-enamide

N-[3-[3-(3,5-dimethoxyphenyl)-2-oxo-1-propan-2-yl-1,6-naphthyridin-7-yl]-4-fluorophenyl]prop-2-enamide (PubChem CID 118232093) has the molecular formula C28H26FN3O4 and a molecular weight of 487.53 g/mol. Its IUPAC name is N-[3-[3-(3,5-dimethoxyphenyl)-2-oxo-1-propan-2-yl-1,6-naphthyridin-7-yl]-4-fluorophenyl]prop-2-enamide.

Molecular Properties

Compound NameN-[3-[3-(3,5-dimethoxyphenyl)-2-oxo-1-propan-2-yl-1,6-naphthyridin-7-yl]-4-fluorophenyl]prop-2-enamide
PubChem CID118232093
Molecular FormulaC28H26FN3O4
Molecular Weight487.53 g/mol
Exact Mass487.19
IUPAC NameN-[3-[3-(3,5-dimethoxyphenyl)-2-oxo-1-propan-2-yl-1,6-naphthyridin-7-yl]-4-fluorophenyl]prop-2-enamide
SMILESC=CC(=O)Nc1ccc(F)c(-c2cc3c(cn2)cc(-c2cc(OC)cc(OC)c2)c(=O)n3C(C)C)c1
InChIInChI=1S/C28H26FN3O4/c1-6-27(33)31-19-7-8-24(29)23(12-19)25-14-26-18(15-30-25)11-22(28(34)32(26)16(2)3)17-9-20(35-4)13-21(10-17)36-5/h6-16H,1H2,2-5H3,(H,31,33)
InChIKeyCVDUKEWPLFFDGS-UHFFFAOYSA-N
XLogP5.59
TPSA82.45 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500487.53
LogP ≤ 55.59
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 N-[3-[3-(3,5-dimethoxyphenyl)-2-oxo-1-propan-2-yl-1,6-naphthyridin-7-yl]-4-fluorophenyl]prop-2-enamide?
The IUPAC name of N-[3-[3-(3,5-dimethoxyphenyl)-2-oxo-1-propan-2-yl-1,6-naphthyridin-7-yl]-4-fluorophenyl]prop-2-enamide (CID 118232093) is N-[3-[3-(3,5-dimethoxyphenyl)-2-oxo-1-propan-2-yl-1,6-naphthyridin-7-yl]-4-fluorophenyl]prop-2-enamide.
What is the SMILES notation for N-[3-[3-(3,5-dimethoxyphenyl)-2-oxo-1-propan-2-yl-1,6-naphthyridin-7-yl]-4-fluorophenyl]prop-2-enamide?
The canonical SMILES for N-[3-[3-(3,5-dimethoxyphenyl)-2-oxo-1-propan-2-yl-1,6-naphthyridin-7-yl]-4-fluorophenyl]prop-2-enamide is C=CC(=O)Nc1ccc(F)c(-c2cc3c(cn2)cc(-c2cc(OC)cc(OC)c2)c(=O)n3C(C)C)c1.
What is the InChIKey of N-[3-[3-(3,5-dimethoxyphenyl)-2-oxo-1-propan-2-yl-1,6-naphthyridin-7-yl]-4-fluorophenyl]prop-2-enamide?
The InChIKey is CVDUKEWPLFFDGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26FN3O4/c1-6-27(33)31-19-7-8-24(29)23(12-19)25-14-26-18(15-30-25)11-22(28(34)32(26)16(2)3)17-9-20(35-4)13-21(10-17)36-5/h6-16H,1H2,2-5H3,(H,31,33).
What are the key properties of N-[3-[3-(3,5-dimethoxyphenyl)-2-oxo-1-propan-2-yl-1,6-naphthyridin-7-yl]-4-fluorophenyl]prop-2-enamide?
N-[3-[3-(3,5-dimethoxyphenyl)-2-oxo-1-propan-2-yl-1,6-naphthyridin-7-yl]-4-fluorophenyl]prop-2-enamide has a molecular weight of 487.53 g/mol, XLogP of 5.59, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[3-(3,5-dimethoxyphenyl)-2-oxo-1-propan-2-yl-1,6-naphthyridin-7-yl]-4-fluorophenyl]prop-2-enamide is sourced from PubChem (CID 118232093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).