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

C23H13BrClF2N3O — CID 59375512

IUPAC9-bromo-6-(2-chloro-4,6-difluoroanilino)-4-(2-cyclopropylethynyl)-2H-benzo[c][1,6]naphthyridin-1-one
SMILESO=c1[nH]cc(C#CC2CC2)c2nc(Nc3c(F)cc(F)cc3Cl)c3ccc(Br)cc3c12
InChIInChI=1S/C23H13BrClF2N3O/c24-13-5-6-15-16(7-13)19-20(12(10-28-23(19)31)4-3-11-1-2-11)29-22(15)30-21-17(25)8-14(26)9-18(21)27/h5-11H,1-2H2,(H,28,31)(H,29,30)
InChIKeyQBIQZINKLBTTAT-UHFFFAOYSA-N
MW500.73 g/mol
LogP6.28
Rot. Bonds2

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

9-bromo-6-(2-chloro-4,6-difluoroanilino)-4-(2-cyclopropylethynyl)-2H-benzo[c][1,6]naphthyridin-1-one (PubChem CID 59375512) has the molecular formula C23H13BrClF2N3O and a molecular weight of 500.73 g/mol. Its IUPAC name is 9-bromo-6-(2-chloro-4,6-difluoroanilino)-4-(2-cyclopropylethynyl)-2H-benzo[c][1,6]naphthyridin-1-one.

Molecular Properties

Compound Name9-bromo-6-(2-chloro-4,6-difluoroanilino)-4-(2-cyclopropylethynyl)-2H-benzo[c][1,6]naphthyridin-1-one
PubChem CID59375512
Molecular FormulaC23H13BrClF2N3O
Molecular Weight500.73 g/mol
Exact Mass498.99
IUPAC Name9-bromo-6-(2-chloro-4,6-difluoroanilino)-4-(2-cyclopropylethynyl)-2H-benzo[c][1,6]naphthyridin-1-one
SMILESO=c1[nH]cc(C#CC2CC2)c2nc(Nc3c(F)cc(F)cc3Cl)c3ccc(Br)cc3c12
InChIInChI=1S/C23H13BrClF2N3O/c24-13-5-6-15-16(7-13)19-20(12(10-28-23(19)31)4-3-11-1-2-11)29-22(15)30-21-17(25)8-14(26)9-18(21)27/h5-11H,1-2H2,(H,28,31)(H,29,30)
InChIKeyQBIQZINKLBTTAT-UHFFFAOYSA-N
XLogP6.28
TPSA57.78 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500500.73
LogP ≤ 56.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', '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-(2-cyclopropylethynyl)-2H-benzo[c][1,6]naphthyridin-1-one?
The IUPAC name of 9-bromo-6-(2-chloro-4,6-difluoroanilino)-4-(2-cyclopropylethynyl)-2H-benzo[c][1,6]naphthyridin-1-one (CID 59375512) is 9-bromo-6-(2-chloro-4,6-difluoroanilino)-4-(2-cyclopropylethynyl)-2H-benzo[c][1,6]naphthyridin-1-one.
What is the SMILES notation for 9-bromo-6-(2-chloro-4,6-difluoroanilino)-4-(2-cyclopropylethynyl)-2H-benzo[c][1,6]naphthyridin-1-one?
The canonical SMILES for 9-bromo-6-(2-chloro-4,6-difluoroanilino)-4-(2-cyclopropylethynyl)-2H-benzo[c][1,6]naphthyridin-1-one is O=c1[nH]cc(C#CC2CC2)c2nc(Nc3c(F)cc(F)cc3Cl)c3ccc(Br)cc3c12.
What is the InChIKey of 9-bromo-6-(2-chloro-4,6-difluoroanilino)-4-(2-cyclopropylethynyl)-2H-benzo[c][1,6]naphthyridin-1-one?
The InChIKey is QBIQZINKLBTTAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H13BrClF2N3O/c24-13-5-6-15-16(7-13)19-20(12(10-28-23(19)31)4-3-11-1-2-11)29-22(15)30-21-17(25)8-14(26)9-18(21)27/h5-11H,1-2H2,(H,28,31)(H,29,30).
What are the key properties of 9-bromo-6-(2-chloro-4,6-difluoroanilino)-4-(2-cyclopropylethynyl)-2H-benzo[c][1,6]naphthyridin-1-one?
9-bromo-6-(2-chloro-4,6-difluoroanilino)-4-(2-cyclopropylethynyl)-2H-benzo[c][1,6]naphthyridin-1-one has a molecular weight of 500.73 g/mol, XLogP of 6.28, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 9-bromo-6-(2-chloro-4,6-difluoroanilino)-4-(2-cyclopropylethynyl)-2H-benzo[c][1,6]naphthyridin-1-one is sourced from PubChem (CID 59375512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).