2-fluoro-4-[4-[(5-oxo-3,4,4a,6-tetrahydro-2H-benzo[h][1,6]naphthyridin-8-yl)methyl]piperazin-1-yl]benzonitrile

C24H24FN5O — CID 154584555

IUPAC2-fluoro-4-[4-[(5-oxo-3,4,4a,6-tetrahydro-2H-benzo[h][1,6]naphthyridin-8-yl)methyl]piperazin-1-yl]benzonitrile
SMILESN#Cc1ccc(N2CCN(Cc3ccc4c(c3)NC(=O)C3CCCN=C43)CC2)cc1F
InChIInChI=1S/C24H24FN5O/c25-21-13-18(5-4-17(21)14-26)30-10-8-29(9-11-30)15-16-3-6-19-22(12-16)28-24(31)20-2-1-7-27-23(19)20/h3-6,12-13,20H,1-2,7-11,15H2,(H,28,31)
InChIKeyJLMLRLYMCGMROW-UHFFFAOYSA-N
MW417.49 g/mol
LogP3.17
Rot. Bonds3

About 2-fluoro-4-[4-[(5-oxo-3,4,4a,6-tetrahydro-2H-benzo[h][1,6]naphthyridin-8-yl)methyl]piperazin-1-yl]benzonitrile

2-fluoro-4-[4-[(5-oxo-3,4,4a,6-tetrahydro-2H-benzo[h][1,6]naphthyridin-8-yl)methyl]piperazin-1-yl]benzonitrile (PubChem CID 154584555) has the molecular formula C24H24FN5O and a molecular weight of 417.49 g/mol. Its IUPAC name is 2-fluoro-4-[4-[(5-oxo-3,4,4a,6-tetrahydro-2H-benzo[h][1,6]naphthyridin-8-yl)methyl]piperazin-1-yl]benzonitrile.

Molecular Properties

Compound Name2-fluoro-4-[4-[(5-oxo-3,4,4a,6-tetrahydro-2H-benzo[h][1,6]naphthyridin-8-yl)methyl]piperazin-1-yl]benzonitrile
PubChem CID154584555
Molecular FormulaC24H24FN5O
Molecular Weight417.49 g/mol
Exact Mass417.20
IUPAC Name2-fluoro-4-[4-[(5-oxo-3,4,4a,6-tetrahydro-2H-benzo[h][1,6]naphthyridin-8-yl)methyl]piperazin-1-yl]benzonitrile
SMILESN#Cc1ccc(N2CCN(Cc3ccc4c(c3)NC(=O)C3CCCN=C43)CC2)cc1F
InChIInChI=1S/C24H24FN5O/c25-21-13-18(5-4-17(21)14-26)30-10-8-29(9-11-30)15-16-3-6-19-22(12-16)28-24(31)20-2-1-7-27-23(19)20/h3-6,12-13,20H,1-2,7-11,15H2,(H,28,31)
InChIKeyJLMLRLYMCGMROW-UHFFFAOYSA-N
XLogP3.17
TPSA71.73 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.49
LogP ≤ 53.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-fluoro-4-[4-[(5-oxo-3,4,4a,6-tetrahydro-2H-benzo[h][1,6]naphthyridin-8-yl)methyl]piperazin-1-yl]benzonitrile?
The IUPAC name of 2-fluoro-4-[4-[(5-oxo-3,4,4a,6-tetrahydro-2H-benzo[h][1,6]naphthyridin-8-yl)methyl]piperazin-1-yl]benzonitrile (CID 154584555) is 2-fluoro-4-[4-[(5-oxo-3,4,4a,6-tetrahydro-2H-benzo[h][1,6]naphthyridin-8-yl)methyl]piperazin-1-yl]benzonitrile.
What is the SMILES notation for 2-fluoro-4-[4-[(5-oxo-3,4,4a,6-tetrahydro-2H-benzo[h][1,6]naphthyridin-8-yl)methyl]piperazin-1-yl]benzonitrile?
The canonical SMILES for 2-fluoro-4-[4-[(5-oxo-3,4,4a,6-tetrahydro-2H-benzo[h][1,6]naphthyridin-8-yl)methyl]piperazin-1-yl]benzonitrile is N#Cc1ccc(N2CCN(Cc3ccc4c(c3)NC(=O)C3CCCN=C43)CC2)cc1F.
What is the InChIKey of 2-fluoro-4-[4-[(5-oxo-3,4,4a,6-tetrahydro-2H-benzo[h][1,6]naphthyridin-8-yl)methyl]piperazin-1-yl]benzonitrile?
The InChIKey is JLMLRLYMCGMROW-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24FN5O/c25-21-13-18(5-4-17(21)14-26)30-10-8-29(9-11-30)15-16-3-6-19-22(12-16)28-24(31)20-2-1-7-27-23(19)20/h3-6,12-13,20H,1-2,7-11,15H2,(H,28,31).
What are the key properties of 2-fluoro-4-[4-[(5-oxo-3,4,4a,6-tetrahydro-2H-benzo[h][1,6]naphthyridin-8-yl)methyl]piperazin-1-yl]benzonitrile?
2-fluoro-4-[4-[(5-oxo-3,4,4a,6-tetrahydro-2H-benzo[h][1,6]naphthyridin-8-yl)methyl]piperazin-1-yl]benzonitrile has a molecular weight of 417.49 g/mol, XLogP of 3.17, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-4-[4-[(5-oxo-3,4,4a,6-tetrahydro-2H-benzo[h][1,6]naphthyridin-8-yl)methyl]piperazin-1-yl]benzonitrile is sourced from PubChem (CID 154584555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).