1-(3,4-difluorophenyl)-9-(1-methylpyrazol-4-yl)benzo[h][1,6]naphthyridin-2-one

C22H14F2N4O — CID 51351035

IUPAC1-(3,4-difluorophenyl)-9-(1-methylpyrazol-4-yl)benzo[h][1,6]naphthyridin-2-one
SMILESCn1cc(-c2ccc3ncc4ccc(=O)n(-c5ccc(F)c(F)c5)c4c3c2)cn1
InChIInChI=1S/C22H14F2N4O/c1-27-12-15(11-26-27)13-2-6-20-17(8-13)22-14(10-25-20)3-7-21(29)28(22)16-4-5-18(23)19(24)9-16/h2-12H,1H3
InChIKeyWQPJHFLXEKRKAS-UHFFFAOYSA-N
MW388.38 g/mol
LogP4.22
Rot. Bonds2

About 1-(3,4-difluorophenyl)-9-(1-methylpyrazol-4-yl)benzo[h][1,6]naphthyridin-2-one

1-(3,4-difluorophenyl)-9-(1-methylpyrazol-4-yl)benzo[h][1,6]naphthyridin-2-one (PubChem CID 51351035) has the molecular formula C22H14F2N4O and a molecular weight of 388.38 g/mol. Its IUPAC name is 1-(3,4-difluorophenyl)-9-(1-methylpyrazol-4-yl)benzo[h][1,6]naphthyridin-2-one.

Molecular Properties

Compound Name1-(3,4-difluorophenyl)-9-(1-methylpyrazol-4-yl)benzo[h][1,6]naphthyridin-2-one
PubChem CID51351035
Molecular FormulaC22H14F2N4O
Molecular Weight388.38 g/mol
Exact Mass388.11
IUPAC Name1-(3,4-difluorophenyl)-9-(1-methylpyrazol-4-yl)benzo[h][1,6]naphthyridin-2-one
SMILESCn1cc(-c2ccc3ncc4ccc(=O)n(-c5ccc(F)c(F)c5)c4c3c2)cn1
InChIInChI=1S/C22H14F2N4O/c1-27-12-15(11-26-27)13-2-6-20-17(8-13)22-14(10-25-20)3-7-21(29)28(22)16-4-5-18(23)19(24)9-16/h2-12H,1H3
InChIKeyWQPJHFLXEKRKAS-UHFFFAOYSA-N
XLogP4.22
TPSA52.71 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.38
LogP ≤ 54.22
H-Bond Donors ≤ 50
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 1-(3,4-difluorophenyl)-9-(1-methylpyrazol-4-yl)benzo[h][1,6]naphthyridin-2-one?
The IUPAC name of 1-(3,4-difluorophenyl)-9-(1-methylpyrazol-4-yl)benzo[h][1,6]naphthyridin-2-one (CID 51351035) is 1-(3,4-difluorophenyl)-9-(1-methylpyrazol-4-yl)benzo[h][1,6]naphthyridin-2-one.
What is the SMILES notation for 1-(3,4-difluorophenyl)-9-(1-methylpyrazol-4-yl)benzo[h][1,6]naphthyridin-2-one?
The canonical SMILES for 1-(3,4-difluorophenyl)-9-(1-methylpyrazol-4-yl)benzo[h][1,6]naphthyridin-2-one is Cn1cc(-c2ccc3ncc4ccc(=O)n(-c5ccc(F)c(F)c5)c4c3c2)cn1.
What is the InChIKey of 1-(3,4-difluorophenyl)-9-(1-methylpyrazol-4-yl)benzo[h][1,6]naphthyridin-2-one?
The InChIKey is WQPJHFLXEKRKAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H14F2N4O/c1-27-12-15(11-26-27)13-2-6-20-17(8-13)22-14(10-25-20)3-7-21(29)28(22)16-4-5-18(23)19(24)9-16/h2-12H,1H3.
What are the key properties of 1-(3,4-difluorophenyl)-9-(1-methylpyrazol-4-yl)benzo[h][1,6]naphthyridin-2-one?
1-(3,4-difluorophenyl)-9-(1-methylpyrazol-4-yl)benzo[h][1,6]naphthyridin-2-one has a molecular weight of 388.38 g/mol, XLogP of 4.22, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,4-difluorophenyl)-9-(1-methylpyrazol-4-yl)benzo[h][1,6]naphthyridin-2-one is sourced from PubChem (CID 51351035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).