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

C25H25F2N5O2 — CID 154584541

IUPAC3,5-difluoro-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#Cc1cc(F)c(N2CCN(Cc3cc(CO)c4c(c3)NC(=O)C3CCCN=C43)CC2)c(F)c1
InChIInChI=1S/C25H25F2N5O2/c26-19-9-15(12-28)10-20(27)24(19)32-6-4-31(5-7-32)13-16-8-17(14-33)22-21(11-16)30-25(34)18-2-1-3-29-23(18)22/h8-11,18,33H,1-7,13-14H2,(H,30,34)
InChIKeyQFXGOEAHLBRMDY-UHFFFAOYSA-N
MW465.50 g/mol
LogP2.80
Rot. Bonds4

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

3,5-difluoro-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 154584541) has the molecular formula C25H25F2N5O2 and a molecular weight of 465.50 g/mol. Its IUPAC name is 3,5-difluoro-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 Name3,5-difluoro-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 CID154584541
Molecular FormulaC25H25F2N5O2
Molecular Weight465.50 g/mol
Exact Mass465.20
IUPAC Name3,5-difluoro-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#Cc1cc(F)c(N2CCN(Cc3cc(CO)c4c(c3)NC(=O)C3CCCN=C43)CC2)c(F)c1
InChIInChI=1S/C25H25F2N5O2/c26-19-9-15(12-28)10-20(27)24(19)32-6-4-31(5-7-32)13-16-8-17(14-33)22-21(11-16)30-25(34)18-2-1-3-29-23(18)22/h8-11,18,33H,1-7,13-14H2,(H,30,34)
InChIKeyQFXGOEAHLBRMDY-UHFFFAOYSA-N
XLogP2.80
TPSA91.96 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.50
LogP ≤ 52.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 3,5-difluoro-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 3,5-difluoro-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 3,5-difluoro-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 154584541) is 3,5-difluoro-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 3,5-difluoro-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 3,5-difluoro-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#Cc1cc(F)c(N2CCN(Cc3cc(CO)c4c(c3)NC(=O)C3CCCN=C43)CC2)c(F)c1.
What is the InChIKey of 3,5-difluoro-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 QFXGOEAHLBRMDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25F2N5O2/c26-19-9-15(12-28)10-20(27)24(19)32-6-4-31(5-7-32)13-16-8-17(14-33)22-21(11-16)30-25(34)18-2-1-3-29-23(18)22/h8-11,18,33H,1-7,13-14H2,(H,30,34).
What are the key properties of 3,5-difluoro-4-[4-[[10-(hydroxymethyl)-5-oxo-3,4,4a,6-tetrahydro-2H-benzo[h][1,6]naphthyridin-8-yl]methyl]piperazin-1-yl]benzonitrile?
3,5-difluoro-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 465.50 g/mol, XLogP of 2.80, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-difluoro-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 154584541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).