9-(6-amino-3-pyridinyl)-1-(3-chloro-4-fluorophenyl)benzo[h][1,6]naphthyridin-2-one

C23H14ClFN4O — CID 51351033

IUPAC9-(6-amino-3-pyridinyl)-1-(3-chloro-4-fluorophenyl)benzo[h][1,6]naphthyridin-2-one
SMILESNc1ccc(-c2ccc3ncc4ccc(=O)n(-c5ccc(F)c(Cl)c5)c4c3c2)cn1
InChIInChI=1S/C23H14ClFN4O/c24-18-10-16(4-5-19(18)25)29-22(30)8-3-15-12-27-20-6-1-13(9-17(20)23(15)29)14-2-7-21(26)28-11-14/h1-12H,(H2,26,28)
InChIKeyMCQSCWMBLWNXEA-UHFFFAOYSA-N
MW416.84 g/mol
LogP4.98
Rot. Bonds2

About 9-(6-amino-3-pyridinyl)-1-(3-chloro-4-fluorophenyl)benzo[h][1,6]naphthyridin-2-one

9-(6-amino-3-pyridinyl)-1-(3-chloro-4-fluorophenyl)benzo[h][1,6]naphthyridin-2-one (PubChem CID 51351033) has the molecular formula C23H14ClFN4O and a molecular weight of 416.84 g/mol. Its IUPAC name is 9-(6-amino-3-pyridinyl)-1-(3-chloro-4-fluorophenyl)benzo[h][1,6]naphthyridin-2-one.

Molecular Properties

Compound Name9-(6-amino-3-pyridinyl)-1-(3-chloro-4-fluorophenyl)benzo[h][1,6]naphthyridin-2-one
PubChem CID51351033
Molecular FormulaC23H14ClFN4O
Molecular Weight416.84 g/mol
Exact Mass416.08
IUPAC Name9-(6-amino-3-pyridinyl)-1-(3-chloro-4-fluorophenyl)benzo[h][1,6]naphthyridin-2-one
SMILESNc1ccc(-c2ccc3ncc4ccc(=O)n(-c5ccc(F)c(Cl)c5)c4c3c2)cn1
InChIInChI=1S/C23H14ClFN4O/c24-18-10-16(4-5-19(18)25)29-22(30)8-3-15-12-27-20-6-1-13(9-17(20)23(15)29)14-2-7-21(26)28-11-14/h1-12H,(H2,26,28)
InChIKeyMCQSCWMBLWNXEA-UHFFFAOYSA-N
XLogP4.98
TPSA73.80 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.84
LogP ≤ 54.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 9-(6-amino-3-pyridinyl)-1-(3-chloro-4-fluorophenyl)benzo[h][1,6]naphthyridin-2-one?
The IUPAC name of 9-(6-amino-3-pyridinyl)-1-(3-chloro-4-fluorophenyl)benzo[h][1,6]naphthyridin-2-one (CID 51351033) is 9-(6-amino-3-pyridinyl)-1-(3-chloro-4-fluorophenyl)benzo[h][1,6]naphthyridin-2-one.
What is the SMILES notation for 9-(6-amino-3-pyridinyl)-1-(3-chloro-4-fluorophenyl)benzo[h][1,6]naphthyridin-2-one?
The canonical SMILES for 9-(6-amino-3-pyridinyl)-1-(3-chloro-4-fluorophenyl)benzo[h][1,6]naphthyridin-2-one is Nc1ccc(-c2ccc3ncc4ccc(=O)n(-c5ccc(F)c(Cl)c5)c4c3c2)cn1.
What is the InChIKey of 9-(6-amino-3-pyridinyl)-1-(3-chloro-4-fluorophenyl)benzo[h][1,6]naphthyridin-2-one?
The InChIKey is MCQSCWMBLWNXEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H14ClFN4O/c24-18-10-16(4-5-19(18)25)29-22(30)8-3-15-12-27-20-6-1-13(9-17(20)23(15)29)14-2-7-21(26)28-11-14/h1-12H,(H2,26,28).
What are the key properties of 9-(6-amino-3-pyridinyl)-1-(3-chloro-4-fluorophenyl)benzo[h][1,6]naphthyridin-2-one?
9-(6-amino-3-pyridinyl)-1-(3-chloro-4-fluorophenyl)benzo[h][1,6]naphthyridin-2-one has a molecular weight of 416.84 g/mol, XLogP of 4.98, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 9-(6-amino-3-pyridinyl)-1-(3-chloro-4-fluorophenyl)benzo[h][1,6]naphthyridin-2-one is sourced from PubChem (CID 51351033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).