4,6-difluoro-2-(2-methyl-6-oxopiperidin-3-yl)-5-piperazin-1-yl-3a,4,5,6-tetrahydro-3H-isoindol-1-one

C18H26F2N4O2 — CID 163480214

IUPAC4,6-difluoro-2-(2-methyl-6-oxopiperidin-3-yl)-5-piperazin-1-yl-3a,4,5,6-tetrahydro-3H-isoindol-1-one
SMILESCC1NC(=O)CCC1N1CC2C(=CC(F)C(N3CCNCC3)C2F)C1=O
InChIInChI=1S/C18H26F2N4O2/c1-10-14(2-3-15(25)22-10)24-9-12-11(18(24)26)8-13(19)17(16(12)20)23-6-4-21-5-7-23/h8,10,12-14,16-17,21H,2-7,9H2,1H3,(H,22,25)
InChIKeyCDXHDVPEYRNJHZ-UHFFFAOYSA-N
MW368.43 g/mol
LogP0.00
Rot. Bonds2

About 4,6-difluoro-2-(2-methyl-6-oxopiperidin-3-yl)-5-piperazin-1-yl-3a,4,5,6-tetrahydro-3H-isoindol-1-one

4,6-difluoro-2-(2-methyl-6-oxopiperidin-3-yl)-5-piperazin-1-yl-3a,4,5,6-tetrahydro-3H-isoindol-1-one (PubChem CID 163480214) has the molecular formula C18H26F2N4O2 and a molecular weight of 368.43 g/mol. Its IUPAC name is 4,6-difluoro-2-(2-methyl-6-oxopiperidin-3-yl)-5-piperazin-1-yl-3a,4,5,6-tetrahydro-3H-isoindol-1-one.

Molecular Properties

Compound Name4,6-difluoro-2-(2-methyl-6-oxopiperidin-3-yl)-5-piperazin-1-yl-3a,4,5,6-tetrahydro-3H-isoindol-1-one
PubChem CID163480214
Molecular FormulaC18H26F2N4O2
Molecular Weight368.43 g/mol
Exact Mass368.20
IUPAC Name4,6-difluoro-2-(2-methyl-6-oxopiperidin-3-yl)-5-piperazin-1-yl-3a,4,5,6-tetrahydro-3H-isoindol-1-one
SMILESCC1NC(=O)CCC1N1CC2C(=CC(F)C(N3CCNCC3)C2F)C1=O
InChIInChI=1S/C18H26F2N4O2/c1-10-14(2-3-15(25)22-10)24-9-12-11(18(24)26)8-13(19)17(16(12)20)23-6-4-21-5-7-23/h8,10,12-14,16-17,21H,2-7,9H2,1H3,(H,22,25)
InChIKeyCDXHDVPEYRNJHZ-UHFFFAOYSA-N
XLogP0.00
TPSA64.68 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.43
LogP ≤ 50.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4,6-difluoro-2-(2-methyl-6-oxopiperidin-3-yl)-5-piperazin-1-yl-3a,4,5,6-tetrahydro-3H-isoindol-1-one?
The IUPAC name of 4,6-difluoro-2-(2-methyl-6-oxopiperidin-3-yl)-5-piperazin-1-yl-3a,4,5,6-tetrahydro-3H-isoindol-1-one (CID 163480214) is 4,6-difluoro-2-(2-methyl-6-oxopiperidin-3-yl)-5-piperazin-1-yl-3a,4,5,6-tetrahydro-3H-isoindol-1-one.
What is the SMILES notation for 4,6-difluoro-2-(2-methyl-6-oxopiperidin-3-yl)-5-piperazin-1-yl-3a,4,5,6-tetrahydro-3H-isoindol-1-one?
The canonical SMILES for 4,6-difluoro-2-(2-methyl-6-oxopiperidin-3-yl)-5-piperazin-1-yl-3a,4,5,6-tetrahydro-3H-isoindol-1-one is CC1NC(=O)CCC1N1CC2C(=CC(F)C(N3CCNCC3)C2F)C1=O.
What is the InChIKey of 4,6-difluoro-2-(2-methyl-6-oxopiperidin-3-yl)-5-piperazin-1-yl-3a,4,5,6-tetrahydro-3H-isoindol-1-one?
The InChIKey is CDXHDVPEYRNJHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26F2N4O2/c1-10-14(2-3-15(25)22-10)24-9-12-11(18(24)26)8-13(19)17(16(12)20)23-6-4-21-5-7-23/h8,10,12-14,16-17,21H,2-7,9H2,1H3,(H,22,25).
What are the key properties of 4,6-difluoro-2-(2-methyl-6-oxopiperidin-3-yl)-5-piperazin-1-yl-3a,4,5,6-tetrahydro-3H-isoindol-1-one?
4,6-difluoro-2-(2-methyl-6-oxopiperidin-3-yl)-5-piperazin-1-yl-3a,4,5,6-tetrahydro-3H-isoindol-1-one has a molecular weight of 368.43 g/mol, XLogP of 0.00, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4,6-difluoro-2-(2-methyl-6-oxopiperidin-3-yl)-5-piperazin-1-yl-3a,4,5,6-tetrahydro-3H-isoindol-1-one is sourced from PubChem (CID 163480214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).