2-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 154584542

About 2-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

2-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 154584542) has the molecular formula C25H26FN5O2 and a molecular weight of 447.51 g/mol. Its IUPAC name is 2-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 Name: 2-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: 154584542
• Molecular Formula: C25H26FN5O2
• Molecular Weight: 447.51 g/mol
• Exact Mass: 447.21
• IUPAC Name: 2-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
• SMILES: N#Cc1ccc(N2CCN(Cc3cc(CO)c4c(c3)NC(=O)C3CCCN=C43)CC2)cc1F
• InChI: InChI=1S/C25H26FN5O2/c26-21-12-19(4-3-17(21)13-27)31-8-6-30(7-9-31)14-16-10-18(15-32)23-22(11-16)29-25(33)20-2-1-5-28-24(20)23/h3-4,10-12,20,32H,1-2,5-9,14-15H2,(H,29,33)
• InChIKey: VSNNZKOGZGWOLL-UHFFFAOYSA-N
• XLogP: 2.66
• TPSA: 91.96 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	447.51
LogP ≤ 5	2.66
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 2-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 2-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 154584542) is 2-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 2-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 2-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)cc1F.

What is the InChIKey of 2-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 VSNNZKOGZGWOLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26FN5O2/c26-21-12-19(4-3-17(21)13-27)31-8-6-30(7-9-31)14-16-10-18(15-32)23-22(11-16)29-25(33)20-2-1-5-28-24(20)23/h3-4,10-12,20,32H,1-2,5-9,14-15H2,(H,29,33).

What are the key properties of 2-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?

2-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 2-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 154584542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).