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

C28H24Cl2FN3O4 — CID 118232136

IUPACN-[3-[3-(2,6-dichloro-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(-c2c(Cl)c(OC)cc(OC)c2Cl)c(=O)n3C(C)C)c1
InChIInChI=1S/C28H24Cl2FN3O4/c1-6-24(35)33-16-7-8-19(31)17(10-16)20-11-21-15(13-32-20)9-18(28(36)34(21)14(2)3)25-26(29)22(37-4)12-23(38-5)27(25)30/h6-14H,1H2,2-5H3,(H,33,35)
InChIKeyRDUXFOAZFDYRDW-UHFFFAOYSA-N
MW556.42 g/mol
LogP6.90
Rot. Bonds7

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

N-[3-[3-(2,6-dichloro-3,5-dimethoxyphenyl)-2-oxo-1-propan-2-yl-1,6-naphthyridin-7-yl]-4-fluorophenyl]prop-2-enamide (PubChem CID 118232136) has the molecular formula C28H24Cl2FN3O4 and a molecular weight of 556.42 g/mol. Its IUPAC name is N-[3-[3-(2,6-dichloro-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-(2,6-dichloro-3,5-dimethoxyphenyl)-2-oxo-1-propan-2-yl-1,6-naphthyridin-7-yl]-4-fluorophenyl]prop-2-enamide
PubChem CID118232136
Molecular FormulaC28H24Cl2FN3O4
Molecular Weight556.42 g/mol
Exact Mass555.11
IUPAC NameN-[3-[3-(2,6-dichloro-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(-c2c(Cl)c(OC)cc(OC)c2Cl)c(=O)n3C(C)C)c1
InChIInChI=1S/C28H24Cl2FN3O4/c1-6-24(35)33-16-7-8-19(31)17(10-16)20-11-21-15(13-32-20)9-18(28(36)34(21)14(2)3)25-26(29)22(37-4)12-23(38-5)27(25)30/h6-14H,1H2,2-5H3,(H,33,35)
InChIKeyRDUXFOAZFDYRDW-UHFFFAOYSA-N
XLogP6.90
TPSA82.45 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500556.42
LogP ≤ 56.90
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-(2,6-dichloro-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-(2,6-dichloro-3,5-dimethoxyphenyl)-2-oxo-1-propan-2-yl-1,6-naphthyridin-7-yl]-4-fluorophenyl]prop-2-enamide (CID 118232136) is N-[3-[3-(2,6-dichloro-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-(2,6-dichloro-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-(2,6-dichloro-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(-c2c(Cl)c(OC)cc(OC)c2Cl)c(=O)n3C(C)C)c1.
What is the InChIKey of N-[3-[3-(2,6-dichloro-3,5-dimethoxyphenyl)-2-oxo-1-propan-2-yl-1,6-naphthyridin-7-yl]-4-fluorophenyl]prop-2-enamide?
The InChIKey is RDUXFOAZFDYRDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H24Cl2FN3O4/c1-6-24(35)33-16-7-8-19(31)17(10-16)20-11-21-15(13-32-20)9-18(28(36)34(21)14(2)3)25-26(29)22(37-4)12-23(38-5)27(25)30/h6-14H,1H2,2-5H3,(H,33,35).
What are the key properties of N-[3-[3-(2,6-dichloro-3,5-dimethoxyphenyl)-2-oxo-1-propan-2-yl-1,6-naphthyridin-7-yl]-4-fluorophenyl]prop-2-enamide?
N-[3-[3-(2,6-dichloro-3,5-dimethoxyphenyl)-2-oxo-1-propan-2-yl-1,6-naphthyridin-7-yl]-4-fluorophenyl]prop-2-enamide has a molecular weight of 556.42 g/mol, XLogP of 6.90, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[3-(2,6-dichloro-3,5-dimethoxyphenyl)-2-oxo-1-propan-2-yl-1,6-naphthyridin-7-yl]-4-fluorophenyl]prop-2-enamide is sourced from PubChem (CID 118232136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).