3-fluoro-4-[4-[[10-(hydroxymethyl)-5-oxo-3,4,4a,6-tetrahydro-2H-benzo[h][1,6]naphthyridin-8-yl]methyl]piperazin-1-yl]benzonitrile

C25H26FN5O2 — CID 154584540

IUPAC3-fluoro-4-[4-[[10-(hydroxymethyl)-5-oxo-3,4,4a,6-tetrahydro-2H-benzo[h][1,6]naphthyridin-8-yl]methyl]piperazin-1-yl]benzonitrile
SMILESN#Cc1ccc(N2CCN(Cc3cc(CO)c4c(c3)NC(=O)C3CCCN=C43)CC2)c(F)c1
InChIInChI=1S/C25H26FN5O2/c26-20-11-16(13-27)3-4-22(20)31-8-6-30(7-9-31)14-17-10-18(15-32)23-21(12-17)29-25(33)19-2-1-5-28-24(19)23/h3-4,10-12,19,32H,1-2,5-9,14-15H2,(H,29,33)
InChIKeyGJKZBZAJFOFZAT-UHFFFAOYSA-N
MW447.51 g/mol
LogP2.66
Rot. Bonds4

About 3-fluoro-4-[4-[[10-(hydroxymethyl)-5-oxo-3,4,4a,6-tetrahydro-2H-benzo[h][1,6]naphthyridin-8-yl]methyl]piperazin-1-yl]benzonitrile

3-fluoro-4-[4-[[10-(hydroxymethyl)-5-oxo-3,4,4a,6-tetrahydro-2H-benzo[h][1,6]naphthyridin-8-yl]methyl]piperazin-1-yl]benzonitrile (PubChem CID 154584540) has the molecular formula C25H26FN5O2 and a molecular weight of 447.51 g/mol. Its IUPAC name is 3-fluoro-4-[4-[[10-(hydroxymethyl)-5-oxo-3,4,4a,6-tetrahydro-2H-benzo[h][1,6]naphthyridin-8-yl]methyl]piperazin-1-yl]benzonitrile.

Molecular Properties

Compound Name3-fluoro-4-[4-[[10-(hydroxymethyl)-5-oxo-3,4,4a,6-tetrahydro-2H-benzo[h][1,6]naphthyridin-8-yl]methyl]piperazin-1-yl]benzonitrile
PubChem CID154584540
Molecular FormulaC25H26FN5O2
Molecular Weight447.51 g/mol
Exact Mass447.21
IUPAC Name3-fluoro-4-[4-[[10-(hydroxymethyl)-5-oxo-3,4,4a,6-tetrahydro-2H-benzo[h][1,6]naphthyridin-8-yl]methyl]piperazin-1-yl]benzonitrile
SMILESN#Cc1ccc(N2CCN(Cc3cc(CO)c4c(c3)NC(=O)C3CCCN=C43)CC2)c(F)c1
InChIInChI=1S/C25H26FN5O2/c26-20-11-16(13-27)3-4-22(20)31-8-6-30(7-9-31)14-17-10-18(15-32)23-21(12-17)29-25(33)19-2-1-5-28-24(19)23/h3-4,10-12,19,32H,1-2,5-9,14-15H2,(H,29,33)
InChIKeyGJKZBZAJFOFZAT-UHFFFAOYSA-N
XLogP2.66
TPSA91.96 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.51
LogP ≤ 52.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 3-fluoro-4-[4-[[10-(hydroxymethyl)-5-oxo-3,4,4a,6-tetrahydro-2H-benzo[h][1,6]naphthyridin-8-yl]methyl]piperazin-1-yl]benzonitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-fluoro-4-[4-[[10-(hydroxymethyl)-5-oxo-3,4,4a,6-tetrahydro-2H-benzo[h][1,6]naphthyridin-8-yl]methyl]piperazin-1-yl]benzonitrile?
The IUPAC name of 3-fluoro-4-[4-[[10-(hydroxymethyl)-5-oxo-3,4,4a,6-tetrahydro-2H-benzo[h][1,6]naphthyridin-8-yl]methyl]piperazin-1-yl]benzonitrile (CID 154584540) is 3-fluoro-4-[4-[[10-(hydroxymethyl)-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 3-fluoro-4-[4-[[10-(hydroxymethyl)-5-oxo-3,4,4a,6-tetrahydro-2H-benzo[h][1,6]naphthyridin-8-yl]methyl]piperazin-1-yl]benzonitrile?
The canonical SMILES for 3-fluoro-4-[4-[[10-(hydroxymethyl)-5-oxo-3,4,4a,6-tetrahydro-2H-benzo[h][1,6]naphthyridin-8-yl]methyl]piperazin-1-yl]benzonitrile is N#Cc1ccc(N2CCN(Cc3cc(CO)c4c(c3)NC(=O)C3CCCN=C43)CC2)c(F)c1.
What is the InChIKey of 3-fluoro-4-[4-[[10-(hydroxymethyl)-5-oxo-3,4,4a,6-tetrahydro-2H-benzo[h][1,6]naphthyridin-8-yl]methyl]piperazin-1-yl]benzonitrile?
The InChIKey is GJKZBZAJFOFZAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26FN5O2/c26-20-11-16(13-27)3-4-22(20)31-8-6-30(7-9-31)14-17-10-18(15-32)23-21(12-17)29-25(33)19-2-1-5-28-24(19)23/h3-4,10-12,19,32H,1-2,5-9,14-15H2,(H,29,33).
What are the key properties of 3-fluoro-4-[4-[[10-(hydroxymethyl)-5-oxo-3,4,4a,6-tetrahydro-2H-benzo[h][1,6]naphthyridin-8-yl]methyl]piperazin-1-yl]benzonitrile?
3-fluoro-4-[4-[[10-(hydroxymethyl)-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 447.51 g/mol, XLogP of 2.66, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-4-[4-[[10-(hydroxymethyl)-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 154584540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).