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

C25H26FN5O2 — CID 134595876

IUPAC2-fluoro-4-[4-[[10-(hydroxymethyl)-5-oxo-2,3,4,6-tetrahydro-1H-benzo[h][1,6]naphthyridin-8-yl]methyl]piperazin-1-yl]benzonitrile
SMILESN#Cc1ccc(N2CCN(Cc3cc(CO)c4c5c(c(=O)[nH]c4c3)CCCN5)CC2)cc1F
InChIInChI=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/h3-4,10-12,28,32H,1-2,5-9,14-15H2,(H,29,33)
InChIKeyHUVMXOWMISUCKZ-UHFFFAOYSA-N
MW447.51 g/mol
LogP2.71
Rot. Bonds4

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

2-fluoro-4-[4-[[10-(hydroxymethyl)-5-oxo-2,3,4,6-tetrahydro-1H-benzo[h][1,6]naphthyridin-8-yl]methyl]piperazin-1-yl]benzonitrile (PubChem CID 134595876) 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-2,3,4,6-tetrahydro-1H-benzo[h][1,6]naphthyridin-8-yl]methyl]piperazin-1-yl]benzonitrile.

Molecular Properties

Compound Name2-fluoro-4-[4-[[10-(hydroxymethyl)-5-oxo-2,3,4,6-tetrahydro-1H-benzo[h][1,6]naphthyridin-8-yl]methyl]piperazin-1-yl]benzonitrile
PubChem CID134595876
Molecular FormulaC25H26FN5O2
Molecular Weight447.51 g/mol
Exact Mass447.21
IUPAC Name2-fluoro-4-[4-[[10-(hydroxymethyl)-5-oxo-2,3,4,6-tetrahydro-1H-benzo[h][1,6]naphthyridin-8-yl]methyl]piperazin-1-yl]benzonitrile
SMILESN#Cc1ccc(N2CCN(Cc3cc(CO)c4c5c(c(=O)[nH]c4c3)CCCN5)CC2)cc1F
InChIInChI=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/h3-4,10-12,28,32H,1-2,5-9,14-15H2,(H,29,33)
InChIKeyHUVMXOWMISUCKZ-UHFFFAOYSA-N
XLogP2.71
TPSA95.39 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.51
LogP ≤ 52.71
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze 2-fluoro-4-[4-[[10-(hydroxymethyl)-5-oxo-2,3,4,6-tetrahydro-1H-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 2-fluoro-4-[4-[[10-(hydroxymethyl)-5-oxo-2,3,4,6-tetrahydro-1H-benzo[h][1,6]naphthyridin-8-yl]methyl]piperazin-1-yl]benzonitrile?
The IUPAC name of 2-fluoro-4-[4-[[10-(hydroxymethyl)-5-oxo-2,3,4,6-tetrahydro-1H-benzo[h][1,6]naphthyridin-8-yl]methyl]piperazin-1-yl]benzonitrile (CID 134595876) is 2-fluoro-4-[4-[[10-(hydroxymethyl)-5-oxo-2,3,4,6-tetrahydro-1H-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-2,3,4,6-tetrahydro-1H-benzo[h][1,6]naphthyridin-8-yl]methyl]piperazin-1-yl]benzonitrile?
The canonical SMILES for 2-fluoro-4-[4-[[10-(hydroxymethyl)-5-oxo-2,3,4,6-tetrahydro-1H-benzo[h][1,6]naphthyridin-8-yl]methyl]piperazin-1-yl]benzonitrile is N#Cc1ccc(N2CCN(Cc3cc(CO)c4c5c(c(=O)[nH]c4c3)CCCN5)CC2)cc1F.
What is the InChIKey of 2-fluoro-4-[4-[[10-(hydroxymethyl)-5-oxo-2,3,4,6-tetrahydro-1H-benzo[h][1,6]naphthyridin-8-yl]methyl]piperazin-1-yl]benzonitrile?
The InChIKey is HUVMXOWMISUCKZ-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/h3-4,10-12,28,32H,1-2,5-9,14-15H2,(H,29,33).
What are the key properties of 2-fluoro-4-[4-[[10-(hydroxymethyl)-5-oxo-2,3,4,6-tetrahydro-1H-benzo[h][1,6]naphthyridin-8-yl]methyl]piperazin-1-yl]benzonitrile?
2-fluoro-4-[4-[[10-(hydroxymethyl)-5-oxo-2,3,4,6-tetrahydro-1H-benzo[h][1,6]naphthyridin-8-yl]methyl]piperazin-1-yl]benzonitrile has a molecular weight of 447.51 g/mol, XLogP of 2.71, 4 rotatable bonds, 3 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-2,3,4,6-tetrahydro-1H-benzo[h][1,6]naphthyridin-8-yl]methyl]piperazin-1-yl]benzonitrile is sourced from PubChem (CID 134595876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).