1-[(4-chlorophenyl)methyl]-N-(2-cyano-4-nitrophenyl)-2-oxo-1,8-naphthyridine-3-carboxamide

C23H14ClN5O4 — CID 43996297

IUPAC1-[(4-chlorophenyl)methyl]-N-(2-cyano-4-nitrophenyl)-2-oxo-1,8-naphthyridine-3-carboxamide
SMILESN#Cc1cc([N+](=O)[O-])ccc1NC(=O)c1cc2cccnc2n(Cc2ccc(Cl)cc2)c1=O
InChIInChI=1S/C23H14ClN5O4/c24-17-5-3-14(4-6-17)13-28-21-15(2-1-9-26-21)11-19(23(28)31)22(30)27-20-8-7-18(29(32)33)10-16(20)12-25/h1-11H,13H2,(H,27,30)
InChIKeyTWWSFGVACSGNBR-UHFFFAOYSA-N
MW459.85 g/mol
LogP4.13
Rot. Bonds5

About 1-[(4-chlorophenyl)methyl]-N-(2-cyano-4-nitrophenyl)-2-oxo-1,8-naphthyridine-3-carboxamide

1-[(4-chlorophenyl)methyl]-N-(2-cyano-4-nitrophenyl)-2-oxo-1,8-naphthyridine-3-carboxamide (PubChem CID 43996297) has the molecular formula C23H14ClN5O4 and a molecular weight of 459.85 g/mol. Its IUPAC name is 1-[(4-chlorophenyl)methyl]-N-(2-cyano-4-nitrophenyl)-2-oxo-1,8-naphthyridine-3-carboxamide.

Molecular Properties

Compound Name1-[(4-chlorophenyl)methyl]-N-(2-cyano-4-nitrophenyl)-2-oxo-1,8-naphthyridine-3-carboxamide
PubChem CID43996297
Molecular FormulaC23H14ClN5O4
Molecular Weight459.85 g/mol
Exact Mass459.07
IUPAC Name1-[(4-chlorophenyl)methyl]-N-(2-cyano-4-nitrophenyl)-2-oxo-1,8-naphthyridine-3-carboxamide
SMILESN#Cc1cc([N+](=O)[O-])ccc1NC(=O)c1cc2cccnc2n(Cc2ccc(Cl)cc2)c1=O
InChIInChI=1S/C23H14ClN5O4/c24-17-5-3-14(4-6-17)13-28-21-15(2-1-9-26-21)11-19(23(28)31)22(30)27-20-8-7-18(29(32)33)10-16(20)12-25/h1-11H,13H2,(H,27,30)
InChIKeyTWWSFGVACSGNBR-UHFFFAOYSA-N
XLogP4.13
TPSA130.92 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.85
LogP ≤ 54.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-(2-methyl-5-nitrophenyl)-1-[(4-methylphenyl)methyl]-2-oxo-1,8-naphthyridine-3-carboxamide
CID 43996009
1-[(4-chlorophenyl)methyl]-2-oxo-N-pyrimidin-2-yl-1,8-naphthyridine-3-carboxamide
CID 7621241
1-benzyl-N-(4-nitrophenyl)-2-oxo-1,8-naphthyridine-3-carboxamide
CID 7620241
1-[(4-chlorophenyl)methyl]-2-oxo-N-(2-phenylphenyl)-1,8-naphthyridine-3-carboxamide
CID 43996302
N-(4-bromophenyl)-1-[(4-chlorophenyl)methyl]-2-oxo-1,8-naphthyridine-3-carboxamide
CID 43996288
1-[(4-chlorophenyl)methyl]-N-(2-methoxy-5-methylphenyl)-2-oxo-1,8-naphthyridine-3-carboxamide
CID 43996326
1-benzyl-N-(2-fluorophenyl)-2-oxo-1,8-naphthyridine-3-carboxamide
CID 7620230
N-(3-bromophenyl)-1-[(4-chlorophenyl)methyl]-2-oxo-1,8-naphthyridine-3-carboxamide
CID 43996287
N-butan-2-yl-1-[(4-chlorophenyl)methyl]-2-oxo-1,8-naphthyridine-3-carboxamide
CID 43996260
1-[(4-chlorophenyl)methyl]-2-oxo-N-(2-sulfanylidene-3H-1,3,4-thiadiazol-5-yl)-1,8-naphthyridine-3-carboxamide
CID 43996367
1-[(4-chlorophenyl)methyl]-2-oxo-N-[3-(trifluoromethyl)phenyl]-1,8-naphthyridine-3-carboxamide
CID 26844238
N-butyl-1-[(4-chlorophenyl)methyl]-2-oxo-1,8-naphthyridine-3-carboxamide
CID 7621143

Frequently Asked Questions

What is the IUPAC name of 1-[(4-chlorophenyl)methyl]-N-(2-cyano-4-nitrophenyl)-2-oxo-1,8-naphthyridine-3-carboxamide?
The IUPAC name of 1-[(4-chlorophenyl)methyl]-N-(2-cyano-4-nitrophenyl)-2-oxo-1,8-naphthyridine-3-carboxamide (CID 43996297) is 1-[(4-chlorophenyl)methyl]-N-(2-cyano-4-nitrophenyl)-2-oxo-1,8-naphthyridine-3-carboxamide.
What is the SMILES notation for 1-[(4-chlorophenyl)methyl]-N-(2-cyano-4-nitrophenyl)-2-oxo-1,8-naphthyridine-3-carboxamide?
The canonical SMILES for 1-[(4-chlorophenyl)methyl]-N-(2-cyano-4-nitrophenyl)-2-oxo-1,8-naphthyridine-3-carboxamide is N#Cc1cc([N+](=O)[O-])ccc1NC(=O)c1cc2cccnc2n(Cc2ccc(Cl)cc2)c1=O.
What is the InChIKey of 1-[(4-chlorophenyl)methyl]-N-(2-cyano-4-nitrophenyl)-2-oxo-1,8-naphthyridine-3-carboxamide?
The InChIKey is TWWSFGVACSGNBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H14ClN5O4/c24-17-5-3-14(4-6-17)13-28-21-15(2-1-9-26-21)11-19(23(28)31)22(30)27-20-8-7-18(29(32)33)10-16(20)12-25/h1-11H,13H2,(H,27,30).
What are the key properties of 1-[(4-chlorophenyl)methyl]-N-(2-cyano-4-nitrophenyl)-2-oxo-1,8-naphthyridine-3-carboxamide?
1-[(4-chlorophenyl)methyl]-N-(2-cyano-4-nitrophenyl)-2-oxo-1,8-naphthyridine-3-carboxamide has a molecular weight of 459.85 g/mol, XLogP of 4.13, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-chlorophenyl)methyl]-N-(2-cyano-4-nitrophenyl)-2-oxo-1,8-naphthyridine-3-carboxamide is sourced from PubChem (CID 43996297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).