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

C25H14ClFN4O — CID 51351031

IUPAC1-(3-chloro-4-fluorophenyl)-9-(1H-pyrrolo[2,3-b]pyridin-5-yl)benzo[h][1,6]naphthyridin-2-one
SMILESO=c1ccc2cnc3ccc(-c4cnc5[nH]ccc5c4)cc3c2n1-c1ccc(F)c(Cl)c1
InChIInChI=1S/C25H14ClFN4O/c26-20-11-18(3-4-21(20)27)31-23(32)6-2-16-12-29-22-5-1-14(10-19(22)24(16)31)17-9-15-7-8-28-25(15)30-13-17/h1-13H,(H,28,30)
InChIKeyJFVAUGIKDLXENP-UHFFFAOYSA-N
MW440.87 g/mol
LogP5.87
Rot. Bonds2

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

1-(3-chloro-4-fluorophenyl)-9-(1H-pyrrolo[2,3-b]pyridin-5-yl)benzo[h][1,6]naphthyridin-2-one (PubChem CID 51351031) has the molecular formula C25H14ClFN4O and a molecular weight of 440.87 g/mol. Its IUPAC name is 1-(3-chloro-4-fluorophenyl)-9-(1H-pyrrolo[2,3-b]pyridin-5-yl)benzo[h][1,6]naphthyridin-2-one.

Molecular Properties

Compound Name1-(3-chloro-4-fluorophenyl)-9-(1H-pyrrolo[2,3-b]pyridin-5-yl)benzo[h][1,6]naphthyridin-2-one
PubChem CID51351031
Molecular FormulaC25H14ClFN4O
Molecular Weight440.87 g/mol
Exact Mass440.08
IUPAC Name1-(3-chloro-4-fluorophenyl)-9-(1H-pyrrolo[2,3-b]pyridin-5-yl)benzo[h][1,6]naphthyridin-2-one
SMILESO=c1ccc2cnc3ccc(-c4cnc5[nH]ccc5c4)cc3c2n1-c1ccc(F)c(Cl)c1
InChIInChI=1S/C25H14ClFN4O/c26-20-11-18(3-4-21(20)27)31-23(32)6-2-16-12-29-22-5-1-14(10-19(22)24(16)31)17-9-15-7-8-28-25(15)30-13-17/h1-13H,(H,28,30)
InChIKeyJFVAUGIKDLXENP-UHFFFAOYSA-N
XLogP5.87
TPSA63.57 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500440.87
LogP ≤ 55.87
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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Frequently Asked Questions

What is the IUPAC name of 1-(3-chloro-4-fluorophenyl)-9-(1H-pyrrolo[2,3-b]pyridin-5-yl)benzo[h][1,6]naphthyridin-2-one?
The IUPAC name of 1-(3-chloro-4-fluorophenyl)-9-(1H-pyrrolo[2,3-b]pyridin-5-yl)benzo[h][1,6]naphthyridin-2-one (CID 51351031) is 1-(3-chloro-4-fluorophenyl)-9-(1H-pyrrolo[2,3-b]pyridin-5-yl)benzo[h][1,6]naphthyridin-2-one.
What is the SMILES notation for 1-(3-chloro-4-fluorophenyl)-9-(1H-pyrrolo[2,3-b]pyridin-5-yl)benzo[h][1,6]naphthyridin-2-one?
The canonical SMILES for 1-(3-chloro-4-fluorophenyl)-9-(1H-pyrrolo[2,3-b]pyridin-5-yl)benzo[h][1,6]naphthyridin-2-one is O=c1ccc2cnc3ccc(-c4cnc5[nH]ccc5c4)cc3c2n1-c1ccc(F)c(Cl)c1.
What is the InChIKey of 1-(3-chloro-4-fluorophenyl)-9-(1H-pyrrolo[2,3-b]pyridin-5-yl)benzo[h][1,6]naphthyridin-2-one?
The InChIKey is JFVAUGIKDLXENP-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H14ClFN4O/c26-20-11-18(3-4-21(20)27)31-23(32)6-2-16-12-29-22-5-1-14(10-19(22)24(16)31)17-9-15-7-8-28-25(15)30-13-17/h1-13H,(H,28,30).
What are the key properties of 1-(3-chloro-4-fluorophenyl)-9-(1H-pyrrolo[2,3-b]pyridin-5-yl)benzo[h][1,6]naphthyridin-2-one?
1-(3-chloro-4-fluorophenyl)-9-(1H-pyrrolo[2,3-b]pyridin-5-yl)benzo[h][1,6]naphthyridin-2-one has a molecular weight of 440.87 g/mol, XLogP of 5.87, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-chloro-4-fluorophenyl)-9-(1H-pyrrolo[2,3-b]pyridin-5-yl)benzo[h][1,6]naphthyridin-2-one is sourced from PubChem (CID 51351031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).