9-bromo-6-(2-chloro-4,6-difluoroanilino)-4-pyridin-3-yl-2H-benzo[c][1,6]naphthyridin-1-one

C23H12BrClF2N4O — CID 70878046

IUPAC9-bromo-6-(2-chloro-4,6-difluoroanilino)-4-pyridin-3-yl-2H-benzo[c][1,6]naphthyridin-1-one
SMILESO=c1[nH]cc(-c2cccnc2)c2nc(Nc3c(F)cc(F)cc3Cl)c3ccc(Br)cc3c12
InChIInChI=1S/C23H12BrClF2N4O/c24-12-3-4-14-15(6-12)19-20(16(10-29-23(19)32)11-2-1-5-28-9-11)30-22(14)31-21-17(25)7-13(26)8-18(21)27/h1-10H,(H,29,32)(H,30,31)
InChIKeyVWPBSCNLHPPDND-UHFFFAOYSA-N
MW513.73 g/mol
LogP6.58
Rot. Bonds3

About 9-bromo-6-(2-chloro-4,6-difluoroanilino)-4-pyridin-3-yl-2H-benzo[c][1,6]naphthyridin-1-one

9-bromo-6-(2-chloro-4,6-difluoroanilino)-4-pyridin-3-yl-2H-benzo[c][1,6]naphthyridin-1-one (PubChem CID 70878046) has the molecular formula C23H12BrClF2N4O and a molecular weight of 513.73 g/mol. Its IUPAC name is 9-bromo-6-(2-chloro-4,6-difluoroanilino)-4-pyridin-3-yl-2H-benzo[c][1,6]naphthyridin-1-one.

Molecular Properties

Compound Name9-bromo-6-(2-chloro-4,6-difluoroanilino)-4-pyridin-3-yl-2H-benzo[c][1,6]naphthyridin-1-one
PubChem CID70878046
Molecular FormulaC23H12BrClF2N4O
Molecular Weight513.73 g/mol
Exact Mass511.99
IUPAC Name9-bromo-6-(2-chloro-4,6-difluoroanilino)-4-pyridin-3-yl-2H-benzo[c][1,6]naphthyridin-1-one
SMILESO=c1[nH]cc(-c2cccnc2)c2nc(Nc3c(F)cc(F)cc3Cl)c3ccc(Br)cc3c12
InChIInChI=1S/C23H12BrClF2N4O/c24-12-3-4-14-15(6-12)19-20(16(10-29-23(19)32)11-2-1-5-28-9-11)30-22(14)31-21-17(25)7-13(26)8-18(21)27/h1-10H,(H,29,32)(H,30,31)
InChIKeyVWPBSCNLHPPDND-UHFFFAOYSA-N
XLogP6.58
TPSA70.67 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500513.73
LogP ≤ 56.58
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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Frequently Asked Questions

What is the IUPAC name of 9-bromo-6-(2-chloro-4,6-difluoroanilino)-4-pyridin-3-yl-2H-benzo[c][1,6]naphthyridin-1-one?
The IUPAC name of 9-bromo-6-(2-chloro-4,6-difluoroanilino)-4-pyridin-3-yl-2H-benzo[c][1,6]naphthyridin-1-one (CID 70878046) is 9-bromo-6-(2-chloro-4,6-difluoroanilino)-4-pyridin-3-yl-2H-benzo[c][1,6]naphthyridin-1-one.
What is the SMILES notation for 9-bromo-6-(2-chloro-4,6-difluoroanilino)-4-pyridin-3-yl-2H-benzo[c][1,6]naphthyridin-1-one?
The canonical SMILES for 9-bromo-6-(2-chloro-4,6-difluoroanilino)-4-pyridin-3-yl-2H-benzo[c][1,6]naphthyridin-1-one is O=c1[nH]cc(-c2cccnc2)c2nc(Nc3c(F)cc(F)cc3Cl)c3ccc(Br)cc3c12.
What is the InChIKey of 9-bromo-6-(2-chloro-4,6-difluoroanilino)-4-pyridin-3-yl-2H-benzo[c][1,6]naphthyridin-1-one?
The InChIKey is VWPBSCNLHPPDND-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H12BrClF2N4O/c24-12-3-4-14-15(6-12)19-20(16(10-29-23(19)32)11-2-1-5-28-9-11)30-22(14)31-21-17(25)7-13(26)8-18(21)27/h1-10H,(H,29,32)(H,30,31).
What are the key properties of 9-bromo-6-(2-chloro-4,6-difluoroanilino)-4-pyridin-3-yl-2H-benzo[c][1,6]naphthyridin-1-one?
9-bromo-6-(2-chloro-4,6-difluoroanilino)-4-pyridin-3-yl-2H-benzo[c][1,6]naphthyridin-1-one has a molecular weight of 513.73 g/mol, XLogP of 6.58, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 9-bromo-6-(2-chloro-4,6-difluoroanilino)-4-pyridin-3-yl-2H-benzo[c][1,6]naphthyridin-1-one is sourced from PubChem (CID 70878046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).