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

C27H15F2N3O — CID 51351034

IUPAC1-(3,4-difluorophenyl)-9-quinolin-3-ylbenzo[h][1,6]naphthyridin-2-one
SMILESO=c1ccc2cnc3ccc(-c4cnc5ccccc5c4)cc3c2n1-c1ccc(F)c(F)c1
InChIInChI=1S/C27H15F2N3O/c28-22-8-7-20(13-23(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
InChIKeySZMGOJPKUOPRHN-UHFFFAOYSA-N
MW435.43 g/mol
LogP6.03
Rot. Bonds2

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

1-(3,4-difluorophenyl)-9-quinolin-3-ylbenzo[h][1,6]naphthyridin-2-one (PubChem CID 51351034) has the molecular formula C27H15F2N3O and a molecular weight of 435.43 g/mol. Its IUPAC name is 1-(3,4-difluorophenyl)-9-quinolin-3-ylbenzo[h][1,6]naphthyridin-2-one.

Molecular Properties

Compound Name1-(3,4-difluorophenyl)-9-quinolin-3-ylbenzo[h][1,6]naphthyridin-2-one
PubChem CID51351034
Molecular FormulaC27H15F2N3O
Molecular Weight435.43 g/mol
Exact Mass435.12
IUPAC Name1-(3,4-difluorophenyl)-9-quinolin-3-ylbenzo[h][1,6]naphthyridin-2-one
SMILESO=c1ccc2cnc3ccc(-c4cnc5ccccc5c4)cc3c2n1-c1ccc(F)c(F)c1
InChIInChI=1S/C27H15F2N3O/c28-22-8-7-20(13-23(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
InChIKeySZMGOJPKUOPRHN-UHFFFAOYSA-N
XLogP6.03
TPSA47.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500435.43
LogP ≤ 56.03
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-(3,4-difluorophenyl)-9-quinolin-3-ylbenzo[h][1,6]naphthyridin-2-one?
The IUPAC name of 1-(3,4-difluorophenyl)-9-quinolin-3-ylbenzo[h][1,6]naphthyridin-2-one (CID 51351034) is 1-(3,4-difluorophenyl)-9-quinolin-3-ylbenzo[h][1,6]naphthyridin-2-one.
What is the SMILES notation for 1-(3,4-difluorophenyl)-9-quinolin-3-ylbenzo[h][1,6]naphthyridin-2-one?
The canonical SMILES for 1-(3,4-difluorophenyl)-9-quinolin-3-ylbenzo[h][1,6]naphthyridin-2-one is O=c1ccc2cnc3ccc(-c4cnc5ccccc5c4)cc3c2n1-c1ccc(F)c(F)c1.
What is the InChIKey of 1-(3,4-difluorophenyl)-9-quinolin-3-ylbenzo[h][1,6]naphthyridin-2-one?
The InChIKey is SZMGOJPKUOPRHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H15F2N3O/c28-22-8-7-20(13-23(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-(3,4-difluorophenyl)-9-quinolin-3-ylbenzo[h][1,6]naphthyridin-2-one?
1-(3,4-difluorophenyl)-9-quinolin-3-ylbenzo[h][1,6]naphthyridin-2-one has a molecular weight of 435.43 g/mol, XLogP of 6.03, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,4-difluorophenyl)-9-quinolin-3-ylbenzo[h][1,6]naphthyridin-2-one is sourced from PubChem (CID 51351034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).