1-(4-fluoro-3-methylphenyl)-9-(1H-pyrrolo[2,3-b]pyridin-5-yl)benzo[h][1,6]naphthyridin-2-one

C26H17FN4O — CID 51350922

IUPAC1-(4-fluoro-3-methylphenyl)-9-(1H-pyrrolo[2,3-b]pyridin-5-yl)benzo[h][1,6]naphthyridin-2-one
SMILESCc1cc(-n2c(=O)ccc3cnc4ccc(-c5cnc6[nH]ccc6c5)cc4c32)ccc1F
InChIInChI=1S/C26H17FN4O/c1-15-10-20(4-5-22(15)27)31-24(32)7-3-18-13-29-23-6-2-16(12-21(23)25(18)31)19-11-17-8-9-28-26(17)30-14-19/h2-14H,1H3,(H,28,30)
InChIKeyUVQOCDJZJCSAEV-UHFFFAOYSA-N
MW420.45 g/mol
LogP5.53
Rot. Bonds2

About 1-(4-fluoro-3-methylphenyl)-9-(1H-pyrrolo[2,3-b]pyridin-5-yl)benzo[h][1,6]naphthyridin-2-one

1-(4-fluoro-3-methylphenyl)-9-(1H-pyrrolo[2,3-b]pyridin-5-yl)benzo[h][1,6]naphthyridin-2-one (PubChem CID 51350922) has the molecular formula C26H17FN4O and a molecular weight of 420.45 g/mol. Its IUPAC name is 1-(4-fluoro-3-methylphenyl)-9-(1H-pyrrolo[2,3-b]pyridin-5-yl)benzo[h][1,6]naphthyridin-2-one.

Molecular Properties

Compound Name1-(4-fluoro-3-methylphenyl)-9-(1H-pyrrolo[2,3-b]pyridin-5-yl)benzo[h][1,6]naphthyridin-2-one
PubChem CID51350922
Molecular FormulaC26H17FN4O
Molecular Weight420.45 g/mol
Exact Mass420.14
IUPAC Name1-(4-fluoro-3-methylphenyl)-9-(1H-pyrrolo[2,3-b]pyridin-5-yl)benzo[h][1,6]naphthyridin-2-one
SMILESCc1cc(-n2c(=O)ccc3cnc4ccc(-c5cnc6[nH]ccc6c5)cc4c32)ccc1F
InChIInChI=1S/C26H17FN4O/c1-15-10-20(4-5-22(15)27)31-24(32)7-3-18-13-29-23-6-2-16(12-21(23)25(18)31)19-11-17-8-9-28-26(17)30-14-19/h2-14H,1H3,(H,28,30)
InChIKeyUVQOCDJZJCSAEV-UHFFFAOYSA-N
XLogP5.53
TPSA63.57 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500420.45
LogP ≤ 55.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Related Compounds

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Stk16-IN-1
CID 58525066
1-Ethyl-3-[5-(5-Fluoropyridin-3-Yl)-7-(Pyrimidin-2-Yl)-1h-Benzimidazol-2-Yl]urea
CID 11494578

Frequently Asked Questions

What is the IUPAC name of 1-(4-fluoro-3-methylphenyl)-9-(1H-pyrrolo[2,3-b]pyridin-5-yl)benzo[h][1,6]naphthyridin-2-one?
The IUPAC name of 1-(4-fluoro-3-methylphenyl)-9-(1H-pyrrolo[2,3-b]pyridin-5-yl)benzo[h][1,6]naphthyridin-2-one (CID 51350922) is 1-(4-fluoro-3-methylphenyl)-9-(1H-pyrrolo[2,3-b]pyridin-5-yl)benzo[h][1,6]naphthyridin-2-one.
What is the SMILES notation for 1-(4-fluoro-3-methylphenyl)-9-(1H-pyrrolo[2,3-b]pyridin-5-yl)benzo[h][1,6]naphthyridin-2-one?
The canonical SMILES for 1-(4-fluoro-3-methylphenyl)-9-(1H-pyrrolo[2,3-b]pyridin-5-yl)benzo[h][1,6]naphthyridin-2-one is Cc1cc(-n2c(=O)ccc3cnc4ccc(-c5cnc6[nH]ccc6c5)cc4c32)ccc1F.
What is the InChIKey of 1-(4-fluoro-3-methylphenyl)-9-(1H-pyrrolo[2,3-b]pyridin-5-yl)benzo[h][1,6]naphthyridin-2-one?
The InChIKey is UVQOCDJZJCSAEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H17FN4O/c1-15-10-20(4-5-22(15)27)31-24(32)7-3-18-13-29-23-6-2-16(12-21(23)25(18)31)19-11-17-8-9-28-26(17)30-14-19/h2-14H,1H3,(H,28,30).
What are the key properties of 1-(4-fluoro-3-methylphenyl)-9-(1H-pyrrolo[2,3-b]pyridin-5-yl)benzo[h][1,6]naphthyridin-2-one?
1-(4-fluoro-3-methylphenyl)-9-(1H-pyrrolo[2,3-b]pyridin-5-yl)benzo[h][1,6]naphthyridin-2-one has a molecular weight of 420.45 g/mol, XLogP of 5.53, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-fluoro-3-methylphenyl)-9-(1H-pyrrolo[2,3-b]pyridin-5-yl)benzo[h][1,6]naphthyridin-2-one is sourced from PubChem (CID 51350922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).