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

C24H23F2N5O — CID 154584553

IUPAC3,5-difluoro-4-[4-[(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(Cc3ccc4c(c3)NC(=O)C3CCCN=C43)CC2)c(F)c1
InChIInChI=1S/C24H23F2N5O/c25-19-10-16(13-27)11-20(26)23(19)31-8-6-30(7-9-31)14-15-3-4-17-21(12-15)29-24(32)18-2-1-5-28-22(17)18/h3-4,10-12,18H,1-2,5-9,14H2,(H,29,32)
InChIKeyRJAJICVZLDWAGF-UHFFFAOYSA-N
MW435.48 g/mol
LogP3.31
Rot. Bonds3

About 3,5-difluoro-4-[4-[(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-[(5-oxo-3,4,4a,6-tetrahydro-2H-benzo[h][1,6]naphthyridin-8-yl)methyl]piperazin-1-yl]benzonitrile (PubChem CID 154584553) has the molecular formula C24H23F2N5O and a molecular weight of 435.48 g/mol. Its IUPAC name is 3,5-difluoro-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 Name3,5-difluoro-4-[4-[(5-oxo-3,4,4a,6-tetrahydro-2H-benzo[h][1,6]naphthyridin-8-yl)methyl]piperazin-1-yl]benzonitrile
PubChem CID154584553
Molecular FormulaC24H23F2N5O
Molecular Weight435.48 g/mol
Exact Mass435.19
IUPAC Name3,5-difluoro-4-[4-[(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(Cc3ccc4c(c3)NC(=O)C3CCCN=C43)CC2)c(F)c1
InChIInChI=1S/C24H23F2N5O/c25-19-10-16(13-27)11-20(26)23(19)31-8-6-30(7-9-31)14-15-3-4-17-21(12-15)29-24(32)18-2-1-5-28-22(17)18/h3-4,10-12,18H,1-2,5-9,14H2,(H,29,32)
InChIKeyRJAJICVZLDWAGF-UHFFFAOYSA-N
XLogP3.31
TPSA71.73 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.48
LogP ≤ 53.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3,5-difluoro-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 3,5-difluoro-4-[4-[(5-oxo-3,4,4a,6-tetrahydro-2H-benzo[h][1,6]naphthyridin-8-yl)methyl]piperazin-1-yl]benzonitrile (CID 154584553) is 3,5-difluoro-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 3,5-difluoro-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 3,5-difluoro-4-[4-[(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(Cc3ccc4c(c3)NC(=O)C3CCCN=C43)CC2)c(F)c1.
What is the InChIKey of 3,5-difluoro-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 RJAJICVZLDWAGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23F2N5O/c25-19-10-16(13-27)11-20(26)23(19)31-8-6-30(7-9-31)14-15-3-4-17-21(12-15)29-24(32)18-2-1-5-28-22(17)18/h3-4,10-12,18H,1-2,5-9,14H2,(H,29,32).
What are the key properties of 3,5-difluoro-4-[4-[(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-[(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 435.48 g/mol, XLogP of 3.31, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-difluoro-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 154584553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).