6-[(3-chloro-4-fluorophenyl)methyl]-2-(1-cyanoethyl)-4-hydroxy-N,N-dimethyl-3,5-dioxo-7,8-dihydro-2,6-naphthyridine-1-carboxamide

C21H20ClFN4O4 — CID 69065871

IUPAC6-[(3-chloro-4-fluorophenyl)methyl]-2-(1-cyanoethyl)-4-hydroxy-N,N-dimethyl-3,5-dioxo-7,8-dihydro-2,6-naphthyridine-1-carboxamide
SMILESCC(C#N)n1c(C(=O)N(C)C)c2c(c(O)c1=O)C(=O)N(Cc1ccc(F)c(Cl)c1)CC2
InChIInChI=1S/C21H20ClFN4O4/c1-11(9-24)27-17(20(30)25(2)3)13-6-7-26(19(29)16(13)18(28)21(27)31)10-12-4-5-15(23)14(22)8-12/h4-5,8,11,28H,6-7,10H2,1-3H3
InChIKeyFLKFJDQJGFWTTM-UHFFFAOYSA-N
MW446.87 g/mol
LogP2.33
Rot. Bonds4

About 6-[(3-chloro-4-fluorophenyl)methyl]-2-(1-cyanoethyl)-4-hydroxy-N,N-dimethyl-3,5-dioxo-7,8-dihydro-2,6-naphthyridine-1-carboxamide

6-[(3-chloro-4-fluorophenyl)methyl]-2-(1-cyanoethyl)-4-hydroxy-N,N-dimethyl-3,5-dioxo-7,8-dihydro-2,6-naphthyridine-1-carboxamide (PubChem CID 69065871) has the molecular formula C21H20ClFN4O4 and a molecular weight of 446.87 g/mol. Its IUPAC name is 6-[(3-chloro-4-fluorophenyl)methyl]-2-(1-cyanoethyl)-4-hydroxy-N,N-dimethyl-3,5-dioxo-7,8-dihydro-2,6-naphthyridine-1-carboxamide.

Molecular Properties

Compound Name6-[(3-chloro-4-fluorophenyl)methyl]-2-(1-cyanoethyl)-4-hydroxy-N,N-dimethyl-3,5-dioxo-7,8-dihydro-2,6-naphthyridine-1-carboxamide
PubChem CID69065871
Molecular FormulaC21H20ClFN4O4
Molecular Weight446.87 g/mol
Exact Mass446.12
IUPAC Name6-[(3-chloro-4-fluorophenyl)methyl]-2-(1-cyanoethyl)-4-hydroxy-N,N-dimethyl-3,5-dioxo-7,8-dihydro-2,6-naphthyridine-1-carboxamide
SMILESCC(C#N)n1c(C(=O)N(C)C)c2c(c(O)c1=O)C(=O)N(Cc1ccc(F)c(Cl)c1)CC2
InChIInChI=1S/C21H20ClFN4O4/c1-11(9-24)27-17(20(30)25(2)3)13-6-7-26(19(29)16(13)18(28)21(27)31)10-12-4-5-15(23)14(22)8-12/h4-5,8,11,28H,6-7,10H2,1-3H3
InChIKeyFLKFJDQJGFWTTM-UHFFFAOYSA-N
XLogP2.33
TPSA106.64 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.87
LogP ≤ 52.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 6-[(3-chloro-4-fluorophenyl)methyl]-2-(1-cyanoethyl)-4-hydroxy-N,N-dimethyl-3,5-dioxo-7,8-dihydro-2,6-naphthyridine-1-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6-[(3-chloro-4-fluorophenyl)methyl]-2-(1-cyanoethyl)-4-hydroxy-N,N-dimethyl-3,5-dioxo-7,8-dihydro-2,6-naphthyridine-1-carboxamide?
The IUPAC name of 6-[(3-chloro-4-fluorophenyl)methyl]-2-(1-cyanoethyl)-4-hydroxy-N,N-dimethyl-3,5-dioxo-7,8-dihydro-2,6-naphthyridine-1-carboxamide (CID 69065871) is 6-[(3-chloro-4-fluorophenyl)methyl]-2-(1-cyanoethyl)-4-hydroxy-N,N-dimethyl-3,5-dioxo-7,8-dihydro-2,6-naphthyridine-1-carboxamide.
What is the SMILES notation for 6-[(3-chloro-4-fluorophenyl)methyl]-2-(1-cyanoethyl)-4-hydroxy-N,N-dimethyl-3,5-dioxo-7,8-dihydro-2,6-naphthyridine-1-carboxamide?
The canonical SMILES for 6-[(3-chloro-4-fluorophenyl)methyl]-2-(1-cyanoethyl)-4-hydroxy-N,N-dimethyl-3,5-dioxo-7,8-dihydro-2,6-naphthyridine-1-carboxamide is CC(C#N)n1c(C(=O)N(C)C)c2c(c(O)c1=O)C(=O)N(Cc1ccc(F)c(Cl)c1)CC2.
What is the InChIKey of 6-[(3-chloro-4-fluorophenyl)methyl]-2-(1-cyanoethyl)-4-hydroxy-N,N-dimethyl-3,5-dioxo-7,8-dihydro-2,6-naphthyridine-1-carboxamide?
The InChIKey is FLKFJDQJGFWTTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20ClFN4O4/c1-11(9-24)27-17(20(30)25(2)3)13-6-7-26(19(29)16(13)18(28)21(27)31)10-12-4-5-15(23)14(22)8-12/h4-5,8,11,28H,6-7,10H2,1-3H3.
What are the key properties of 6-[(3-chloro-4-fluorophenyl)methyl]-2-(1-cyanoethyl)-4-hydroxy-N,N-dimethyl-3,5-dioxo-7,8-dihydro-2,6-naphthyridine-1-carboxamide?
6-[(3-chloro-4-fluorophenyl)methyl]-2-(1-cyanoethyl)-4-hydroxy-N,N-dimethyl-3,5-dioxo-7,8-dihydro-2,6-naphthyridine-1-carboxamide has a molecular weight of 446.87 g/mol, XLogP of 2.33, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(3-chloro-4-fluorophenyl)methyl]-2-(1-cyanoethyl)-4-hydroxy-N,N-dimethyl-3,5-dioxo-7,8-dihydro-2,6-naphthyridine-1-carboxamide is sourced from PubChem (CID 69065871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).