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

C21H23ClFN3O4 — CID 54680316

IUPAC6-[(3-chloro-4-fluorophenyl)methyl]-4-hydroxy-N,N-dimethyl-3,5-dioxo-2-propan-2-yl-7,8-dihydro-2,6-naphthyridine-1-carboxamide
SMILESCC(C)n1c(C(=O)N(C)C)c2c(c(O)c1=O)C(=O)N(Cc1ccc(F)c(Cl)c1)CC2
InChIInChI=1S/C21H23ClFN3O4/c1-11(2)26-17(20(29)24(3)4)13-7-8-25(19(28)16(13)18(27)21(26)30)10-12-5-6-15(23)14(22)9-12/h5-6,9,11,27H,7-8,10H2,1-4H3
InChIKeyHFCJYZIWLQSWGP-UHFFFAOYSA-N
MW435.88 g/mol
LogP2.83
Rot. Bonds4

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

6-[(3-chloro-4-fluorophenyl)methyl]-4-hydroxy-N,N-dimethyl-3,5-dioxo-2-propan-2-yl-7,8-dihydro-2,6-naphthyridine-1-carboxamide (PubChem CID 54680316) has the molecular formula C21H23ClFN3O4 and a molecular weight of 435.88 g/mol. Its IUPAC name is 6-[(3-chloro-4-fluorophenyl)methyl]-4-hydroxy-N,N-dimethyl-3,5-dioxo-2-propan-2-yl-7,8-dihydro-2,6-naphthyridine-1-carboxamide.

Molecular Properties

Compound Name6-[(3-chloro-4-fluorophenyl)methyl]-4-hydroxy-N,N-dimethyl-3,5-dioxo-2-propan-2-yl-7,8-dihydro-2,6-naphthyridine-1-carboxamide
PubChem CID54680316
Molecular FormulaC21H23ClFN3O4
Molecular Weight435.88 g/mol
Exact Mass435.14
IUPAC Name6-[(3-chloro-4-fluorophenyl)methyl]-4-hydroxy-N,N-dimethyl-3,5-dioxo-2-propan-2-yl-7,8-dihydro-2,6-naphthyridine-1-carboxamide
SMILESCC(C)n1c(C(=O)N(C)C)c2c(c(O)c1=O)C(=O)N(Cc1ccc(F)c(Cl)c1)CC2
InChIInChI=1S/C21H23ClFN3O4/c1-11(2)26-17(20(29)24(3)4)13-7-8-25(19(28)16(13)18(27)21(26)30)10-12-5-6-15(23)14(22)9-12/h5-6,9,11,27H,7-8,10H2,1-4H3
InChIKeyHFCJYZIWLQSWGP-UHFFFAOYSA-N
XLogP2.83
TPSA82.85 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.88
LogP ≤ 52.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-(3-chloro4-fluorobenzyl)-8,9-dihydroxy-3,4-dihydro-2H-pyrido[1,2-a]pyrazine-1,6-dione
CID 54691386
8-[(3-chloro-4-fluorophenyl)methyl]-6-hydroxyspiro[9,10-dihydro-2H-imidazo[5,1-a][2,6]naphthyridine-3,1'-cyclopentane]-1,5,7-trione
CID 68071816
(3S)-8-[(3-chloro-4-fluorophenyl)methyl]-2,3-dicyclopropyl-6-hydroxy-9,10-dihydro-3H-imidazo[5,1-a][2,6]naphthyridine-1,5,7-trione
CID 117743977
8-[(3-Chloro-4-fluorophenyl)methyl]-6-hydroxy-2-methylspiro[9,10-dihydroimidazo[5,1-a][2,6]naphthyridine-3,1'-cyclobutane]-1,5,7-trione
CID 137657083
6-[(3-chloro-4-fluoro-phenyl)methyl]-4-hydroxy-N,N,2-trimethyl-3,5-dioxo-7,8-dihydro-2,6-naphthyridine-1-carboxamide
CID 54692271
8-[(3-Chloro-4-fluorophenyl)methyl]-3-cyclopentyl-6-hydroxy-2,3,9,10-tetrahydroimidazo[5,1-a][2,6]naphthyridine-1,5,7-trione
CID 137642425
8-[(3-chloro-4-fluorophenyl)methyl]-6-hydroxy-3'-methylspiro[9,10-dihydro-2H-imidazo[5,1-a][2,6]naphthyridine-3,1'-cyclopentane]-1,5,7-trione
CID 137661013
2-[(3-Chloro-4-fluorophenyl)methyl]-4-hydroxy-7,8,9,10-tetrahydropyrrolo[3,4-a]quinolizine-1,3,5-trione
CID 54732232
8-[(3-Chloro-4-fluorophenyl)methyl]-6-hydroxy-2-methylspiro[9,10-dihydroimidazo[5,1-a][2,6]naphthyridine-3,1'-cycloheptane]-1,5,7-trione
CID 137652082
8-[(3-Chloro-4-fluorophenyl)methyl]-3-cyclobutyl-6-hydroxy-2,3,9,10-tetrahydroimidazo[5,1-a][2,6]naphthyridine-1,5,7-trione
CID 137655518
Bicyclic hydroxy-1H-pyrrolopyridine-trione, 5c
CID 56934292
2-[(3-Chloro-4-fluoro-phenyl)methyl]-9-hydroxy-7-isopropyl-3,4-dihydropyrazino[1,2-c]pyrimidine-1,6,8-trione
CID 54677949

Frequently Asked Questions

What is the IUPAC name of 6-[(3-chloro-4-fluorophenyl)methyl]-4-hydroxy-N,N-dimethyl-3,5-dioxo-2-propan-2-yl-7,8-dihydro-2,6-naphthyridine-1-carboxamide?
The IUPAC name of 6-[(3-chloro-4-fluorophenyl)methyl]-4-hydroxy-N,N-dimethyl-3,5-dioxo-2-propan-2-yl-7,8-dihydro-2,6-naphthyridine-1-carboxamide (CID 54680316) is 6-[(3-chloro-4-fluorophenyl)methyl]-4-hydroxy-N,N-dimethyl-3,5-dioxo-2-propan-2-yl-7,8-dihydro-2,6-naphthyridine-1-carboxamide.
What is the SMILES notation for 6-[(3-chloro-4-fluorophenyl)methyl]-4-hydroxy-N,N-dimethyl-3,5-dioxo-2-propan-2-yl-7,8-dihydro-2,6-naphthyridine-1-carboxamide?
The canonical SMILES for 6-[(3-chloro-4-fluorophenyl)methyl]-4-hydroxy-N,N-dimethyl-3,5-dioxo-2-propan-2-yl-7,8-dihydro-2,6-naphthyridine-1-carboxamide is CC(C)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]-4-hydroxy-N,N-dimethyl-3,5-dioxo-2-propan-2-yl-7,8-dihydro-2,6-naphthyridine-1-carboxamide?
The InChIKey is HFCJYZIWLQSWGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23ClFN3O4/c1-11(2)26-17(20(29)24(3)4)13-7-8-25(19(28)16(13)18(27)21(26)30)10-12-5-6-15(23)14(22)9-12/h5-6,9,11,27H,7-8,10H2,1-4H3.
What are the key properties of 6-[(3-chloro-4-fluorophenyl)methyl]-4-hydroxy-N,N-dimethyl-3,5-dioxo-2-propan-2-yl-7,8-dihydro-2,6-naphthyridine-1-carboxamide?
6-[(3-chloro-4-fluorophenyl)methyl]-4-hydroxy-N,N-dimethyl-3,5-dioxo-2-propan-2-yl-7,8-dihydro-2,6-naphthyridine-1-carboxamide has a molecular weight of 435.88 g/mol, XLogP of 2.83, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(3-chloro-4-fluorophenyl)methyl]-4-hydroxy-N,N-dimethyl-3,5-dioxo-2-propan-2-yl-7,8-dihydro-2,6-naphthyridine-1-carboxamide is sourced from PubChem (CID 54680316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).