5-(3-chloro-4-fluoroanilino)benzo[c][2,6]naphthyridine-8-carboxylic acid

C19H11ClFN3O2 — CID 50942441

IUPAC5-(3-chloro-4-fluoroanilino)benzo[c][2,6]naphthyridine-8-carboxylic acid
SMILESO=C(O)c1ccc2c(c1)nc(Nc1ccc(F)c(Cl)c1)c1ccncc12
InChIInChI=1S/C19H11ClFN3O2/c20-15-8-11(2-4-16(15)21)23-18-13-5-6-22-9-14(13)12-3-1-10(19(25)26)7-17(12)24-18/h1-9H,(H,23,24)(H,25,26)
InChIKeyPZXKXPGUQKOESU-UHFFFAOYSA-N
MW367.77 g/mol
LogP5.02
Rot. Bonds3

About 5-(3-chloro-4-fluoroanilino)benzo[c][2,6]naphthyridine-8-carboxylic acid

5-(3-chloro-4-fluoroanilino)benzo[c][2,6]naphthyridine-8-carboxylic acid (PubChem CID 50942441) has the molecular formula C19H11ClFN3O2 and a molecular weight of 367.77 g/mol. Its IUPAC name is 5-(3-chloro-4-fluoroanilino)benzo[c][2,6]naphthyridine-8-carboxylic acid.

Molecular Properties

Compound Name5-(3-chloro-4-fluoroanilino)benzo[c][2,6]naphthyridine-8-carboxylic acid
PubChem CID50942441
Molecular FormulaC19H11ClFN3O2
Molecular Weight367.77 g/mol
Exact Mass367.05
IUPAC Name5-(3-chloro-4-fluoroanilino)benzo[c][2,6]naphthyridine-8-carboxylic acid
SMILESO=C(O)c1ccc2c(c1)nc(Nc1ccc(F)c(Cl)c1)c1ccncc12
InChIInChI=1S/C19H11ClFN3O2/c20-15-8-11(2-4-16(15)21)23-18-13-5-6-22-9-14(13)12-3-1-10(19(25)26)7-17(12)24-18/h1-9H,(H,23,24)(H,25,26)
InChIKeyPZXKXPGUQKOESU-UHFFFAOYSA-N
XLogP5.02
TPSA75.11 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500367.77
LogP ≤ 55.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Related Compounds

Silmitasertib
CID 24748573
5-(4-Chlorophenyl)benzo[c][2,6]naphthyridine-8-carboxylic acid
CID 25253151
5-(3-Ethynylphenylamino)pyrimido(4,5-c)quinoline-8-carboxylic acid
CID 53326156
3-(Cyclopropylamino)-5-(3-(trifluoromethyl)phenylamino)pyrimido(4,5-c)quinoline-8-carboxylic acid
CID 49779959
3-(Cyclopropylamino)-5-phenylpyrimido[4,5-c]quinoline-8-carboxylic acid
CID 25222170
5-[(4-Chlorophenyl)amino]benzo[c]2,6-naphthyridine-8-carboxylic acid
CID 50942446
N-(2-aminoethyl)-5-(3-chloroanilino)benzo[c][2,6]naphthyridine-8-carboxamide
CID 57877024
CK2 Inhibitor 2
CID 156621381
2,2-Difluoroethyl 5-(3-chloroanilino)benzo[c][2,6]naphthyridine-8-carboxylate
CID 156861578
2-Iodoethyl 5-(3-chloroanilino)benzo[c][2,6]naphthyridine-8-carboxylate
CID 156861582
2-Hydroxyethyl 5-(3-chloroanilino)benzo[c][2,6]naphthyridine-8-carboxylate
CID 156861586
2-Fluoroethyl 5-(3-chloroanilino)benzo[c][2,6]naphthyridine-8-carboxylate
CID 156861591

Frequently Asked Questions

What is the IUPAC name of 5-(3-chloro-4-fluoroanilino)benzo[c][2,6]naphthyridine-8-carboxylic acid?
The IUPAC name of 5-(3-chloro-4-fluoroanilino)benzo[c][2,6]naphthyridine-8-carboxylic acid (CID 50942441) is 5-(3-chloro-4-fluoroanilino)benzo[c][2,6]naphthyridine-8-carboxylic acid.
What is the SMILES notation for 5-(3-chloro-4-fluoroanilino)benzo[c][2,6]naphthyridine-8-carboxylic acid?
The canonical SMILES for 5-(3-chloro-4-fluoroanilino)benzo[c][2,6]naphthyridine-8-carboxylic acid is O=C(O)c1ccc2c(c1)nc(Nc1ccc(F)c(Cl)c1)c1ccncc12.
What is the InChIKey of 5-(3-chloro-4-fluoroanilino)benzo[c][2,6]naphthyridine-8-carboxylic acid?
The InChIKey is PZXKXPGUQKOESU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H11ClFN3O2/c20-15-8-11(2-4-16(15)21)23-18-13-5-6-22-9-14(13)12-3-1-10(19(25)26)7-17(12)24-18/h1-9H,(H,23,24)(H,25,26).
What are the key properties of 5-(3-chloro-4-fluoroanilino)benzo[c][2,6]naphthyridine-8-carboxylic acid?
5-(3-chloro-4-fluoroanilino)benzo[c][2,6]naphthyridine-8-carboxylic acid has a molecular weight of 367.77 g/mol, XLogP of 5.02, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3-chloro-4-fluoroanilino)benzo[c][2,6]naphthyridine-8-carboxylic acid is sourced from PubChem (CID 50942441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).