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

C25H25F2N5O — CID 154584523

IUPAC3,5-difluoro-4-[4-[(10-methyl-5-oxo-3,4,4a,6-tetrahydro-2H-benzo[h][1,6]naphthyridin-8-yl)methyl]piperazin-1-yl]benzonitrile
SMILESCc1cc(CN2CCN(c3c(F)cc(C#N)cc3F)CC2)cc2c1C1=NCCCC1C(=O)N2
InChIInChI=1S/C25H25F2N5O/c1-15-9-17(12-21-22(15)23-18(25(33)30-21)3-2-4-29-23)14-31-5-7-32(8-6-31)24-19(26)10-16(13-28)11-20(24)27/h9-12,18H,2-8,14H2,1H3,(H,30,33)
InChIKeyVIGBKXMYNXUJPI-UHFFFAOYSA-N
MW449.51 g/mol
LogP3.62
Rot. Bonds3

About 3,5-difluoro-4-[4-[(10-methyl-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-methyl-5-oxo-3,4,4a,6-tetrahydro-2H-benzo[h][1,6]naphthyridin-8-yl)methyl]piperazin-1-yl]benzonitrile (PubChem CID 154584523) has the molecular formula C25H25F2N5O and a molecular weight of 449.51 g/mol. Its IUPAC name is 3,5-difluoro-4-[4-[(10-methyl-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-methyl-5-oxo-3,4,4a,6-tetrahydro-2H-benzo[h][1,6]naphthyridin-8-yl)methyl]piperazin-1-yl]benzonitrile
PubChem CID154584523
Molecular FormulaC25H25F2N5O
Molecular Weight449.51 g/mol
Exact Mass449.20
IUPAC Name3,5-difluoro-4-[4-[(10-methyl-5-oxo-3,4,4a,6-tetrahydro-2H-benzo[h][1,6]naphthyridin-8-yl)methyl]piperazin-1-yl]benzonitrile
SMILESCc1cc(CN2CCN(c3c(F)cc(C#N)cc3F)CC2)cc2c1C1=NCCCC1C(=O)N2
InChIInChI=1S/C25H25F2N5O/c1-15-9-17(12-21-22(15)23-18(25(33)30-21)3-2-4-29-23)14-31-5-7-32(8-6-31)24-19(26)10-16(13-28)11-20(24)27/h9-12,18H,2-8,14H2,1H3,(H,30,33)
InChIKeyVIGBKXMYNXUJPI-UHFFFAOYSA-N
XLogP3.62
TPSA71.73 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.51
LogP ≤ 53.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 3,5-difluoro-4-[4-[(10-methyl-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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Related Compounds

US10464919, Example 24
CID 154584519
US10464919, Example 27
CID 154584522
US10464919, Example 29
CID 154584524
US10464919, Example 31
CID 154584526
US10464919, Example 32
CID 154584527
US10464919, Example 45
CID 154584540
US10464919, Example 46
CID 154584541
US10464919, Example 47
CID 154584542
US10464919, Example 48
CID 154584543
US10464919, Example 49
CID 154584544
US10464919, Example 50
CID 154584545
US10464919, Example 55
CID 154584550

Frequently Asked Questions

What is the IUPAC name of 3,5-difluoro-4-[4-[(10-methyl-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-methyl-5-oxo-3,4,4a,6-tetrahydro-2H-benzo[h][1,6]naphthyridin-8-yl)methyl]piperazin-1-yl]benzonitrile (CID 154584523) is 3,5-difluoro-4-[4-[(10-methyl-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-methyl-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-methyl-5-oxo-3,4,4a,6-tetrahydro-2H-benzo[h][1,6]naphthyridin-8-yl)methyl]piperazin-1-yl]benzonitrile is Cc1cc(CN2CCN(c3c(F)cc(C#N)cc3F)CC2)cc2c1C1=NCCCC1C(=O)N2.
What is the InChIKey of 3,5-difluoro-4-[4-[(10-methyl-5-oxo-3,4,4a,6-tetrahydro-2H-benzo[h][1,6]naphthyridin-8-yl)methyl]piperazin-1-yl]benzonitrile?
The InChIKey is VIGBKXMYNXUJPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25F2N5O/c1-15-9-17(12-21-22(15)23-18(25(33)30-21)3-2-4-29-23)14-31-5-7-32(8-6-31)24-19(26)10-16(13-28)11-20(24)27/h9-12,18H,2-8,14H2,1H3,(H,30,33).
What are the key properties of 3,5-difluoro-4-[4-[(10-methyl-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-methyl-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 449.51 g/mol, XLogP of 3.62, 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-[(10-methyl-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 154584523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).