1-(3-chloro-4-fluorophenyl)-9-quinolin-3-ylbenzo[h][1,6]naphthyridin-2-one

C27H15ClFN3O — CID 51350923

IUPAC1-(3-chloro-4-fluorophenyl)-9-quinolin-3-ylbenzo[h][1,6]naphthyridin-2-one
SMILESO=c1ccc2cnc3ccc(-c4cnc5ccccc5c4)cc3c2n1-c1ccc(F)c(Cl)c1
InChIInChI=1S/C27H15ClFN3O/c28-22-13-20(7-8-23(22)29)32-26(33)10-6-18-14-31-25-9-5-16(12-21(25)27(18)32)19-11-17-3-1-2-4-24(17)30-15-19/h1-15H
InChIKeyIQGMJYILEXBILT-UHFFFAOYSA-N
MW451.89 g/mol
LogP6.55
Rot. Bonds2

About 1-(3-chloro-4-fluorophenyl)-9-quinolin-3-ylbenzo[h][1,6]naphthyridin-2-one

1-(3-chloro-4-fluorophenyl)-9-quinolin-3-ylbenzo[h][1,6]naphthyridin-2-one (PubChem CID 51350923) has the molecular formula C27H15ClFN3O and a molecular weight of 451.89 g/mol. Its IUPAC name is 1-(3-chloro-4-fluorophenyl)-9-quinolin-3-ylbenzo[h][1,6]naphthyridin-2-one.

Molecular Properties

Compound Name1-(3-chloro-4-fluorophenyl)-9-quinolin-3-ylbenzo[h][1,6]naphthyridin-2-one
PubChem CID51350923
Molecular FormulaC27H15ClFN3O
Molecular Weight451.89 g/mol
Exact Mass451.09
IUPAC Name1-(3-chloro-4-fluorophenyl)-9-quinolin-3-ylbenzo[h][1,6]naphthyridin-2-one
SMILESO=c1ccc2cnc3ccc(-c4cnc5ccccc5c4)cc3c2n1-c1ccc(F)c(Cl)c1
InChIInChI=1S/C27H15ClFN3O/c28-22-13-20(7-8-23(22)29)32-26(33)10-6-18-14-31-25-9-5-16(12-21(25)27(18)32)19-11-17-3-1-2-4-24(17)30-15-19/h1-15H
InChIKeyIQGMJYILEXBILT-UHFFFAOYSA-N
XLogP6.55
TPSA47.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500451.89
LogP ≤ 56.55
H-Bond Donors ≤ 50
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 1-(3-chloro-4-fluorophenyl)-9-quinolin-3-ylbenzo[h][1,6]naphthyridin-2-one?
The IUPAC name of 1-(3-chloro-4-fluorophenyl)-9-quinolin-3-ylbenzo[h][1,6]naphthyridin-2-one (CID 51350923) is 1-(3-chloro-4-fluorophenyl)-9-quinolin-3-ylbenzo[h][1,6]naphthyridin-2-one.
What is the SMILES notation for 1-(3-chloro-4-fluorophenyl)-9-quinolin-3-ylbenzo[h][1,6]naphthyridin-2-one?
The canonical SMILES for 1-(3-chloro-4-fluorophenyl)-9-quinolin-3-ylbenzo[h][1,6]naphthyridin-2-one is O=c1ccc2cnc3ccc(-c4cnc5ccccc5c4)cc3c2n1-c1ccc(F)c(Cl)c1.
What is the InChIKey of 1-(3-chloro-4-fluorophenyl)-9-quinolin-3-ylbenzo[h][1,6]naphthyridin-2-one?
The InChIKey is IQGMJYILEXBILT-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H15ClFN3O/c28-22-13-20(7-8-23(22)29)32-26(33)10-6-18-14-31-25-9-5-16(12-21(25)27(18)32)19-11-17-3-1-2-4-24(17)30-15-19/h1-15H.
What are the key properties of 1-(3-chloro-4-fluorophenyl)-9-quinolin-3-ylbenzo[h][1,6]naphthyridin-2-one?
1-(3-chloro-4-fluorophenyl)-9-quinolin-3-ylbenzo[h][1,6]naphthyridin-2-one has a molecular weight of 451.89 g/mol, XLogP of 6.55, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-chloro-4-fluorophenyl)-9-quinolin-3-ylbenzo[h][1,6]naphthyridin-2-one is sourced from PubChem (CID 51350923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).