1-[6-[[4-(2,6-difluorophenyl)piperazin-1-yl]methyl]-3-oxo-1H-isoindol-2-yl]-1,3-diazinane-2,4-dione

C23H23F2N5O3 — CID 172610918

IUPAC1-[6-[[4-(2,6-difluorophenyl)piperazin-1-yl]methyl]-3-oxo-1H-isoindol-2-yl]-1,3-diazinane-2,4-dione
SMILESO=C1CCN(N2Cc3cc(CN4CCN(c5c(F)cccc5F)CC4)ccc3C2=O)C(=O)N1
InChIInChI=1S/C23H23F2N5O3/c24-18-2-1-3-19(25)21(18)28-10-8-27(9-11-28)13-15-4-5-17-16(12-15)14-30(22(17)32)29-7-6-20(31)26-23(29)33/h1-5,12H,6-11,13-14H2,(H,26,31,33)
InChIKeyPGSZSQSFQCOSAY-UHFFFAOYSA-N
MW455.47 g/mol
LogP2.10
Rot. Bonds4

About 1-[6-[[4-(2,6-difluorophenyl)piperazin-1-yl]methyl]-3-oxo-1H-isoindol-2-yl]-1,3-diazinane-2,4-dione

1-[6-[[4-(2,6-difluorophenyl)piperazin-1-yl]methyl]-3-oxo-1H-isoindol-2-yl]-1,3-diazinane-2,4-dione (PubChem CID 172610918) has the molecular formula C23H23F2N5O3 and a molecular weight of 455.47 g/mol. Its IUPAC name is 1-[6-[[4-(2,6-difluorophenyl)piperazin-1-yl]methyl]-3-oxo-1H-isoindol-2-yl]-1,3-diazinane-2,4-dione.

Molecular Properties

Compound Name1-[6-[[4-(2,6-difluorophenyl)piperazin-1-yl]methyl]-3-oxo-1H-isoindol-2-yl]-1,3-diazinane-2,4-dione
PubChem CID172610918
Molecular FormulaC23H23F2N5O3
Molecular Weight455.47 g/mol
Exact Mass455.18
IUPAC Name1-[6-[[4-(2,6-difluorophenyl)piperazin-1-yl]methyl]-3-oxo-1H-isoindol-2-yl]-1,3-diazinane-2,4-dione
SMILESO=C1CCN(N2Cc3cc(CN4CCN(c5c(F)cccc5F)CC4)ccc3C2=O)C(=O)N1
InChIInChI=1S/C23H23F2N5O3/c24-18-2-1-3-19(25)21(18)28-10-8-27(9-11-28)13-15-4-5-17-16(12-15)14-30(22(17)32)29-7-6-20(31)26-23(29)33/h1-5,12H,6-11,13-14H2,(H,26,31,33)
InChIKeyPGSZSQSFQCOSAY-UHFFFAOYSA-N
XLogP2.10
TPSA76.20 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.47
LogP ≤ 52.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-[6-[[4-(3,5-dichloro-4-pyridinyl)piperazin-1-yl]methyl]-3-oxo-1H-isoindol-2-yl]-1,3-diazinane-2,4-dione
CID 172610943
1-[6-[[4-(5-fluoro-2-pyridinyl)piperazin-1-yl]methyl]-3-oxo-1H-isoindol-2-yl]-1,3-diazinane-2,4-dione
CID 172611352
1-[6-[(4-benzhydrylpiperazin-1-yl)methyl]-3-oxo-1H-isoindol-2-yl]-1,3-diazinane-2,4-dione
CID 172611203
1-[3-oxo-6-[(4-pyridin-3-ylpiperazin-1-yl)methyl]-1H-isoindol-2-yl]-1,3-diazinane-2,4-dione
CID 172611416
1-[6-[[4-(3-fluoro-4-iodo-2-pyridinyl)piperazin-1-yl]methyl]-3-oxo-1H-isoindol-2-yl]-1,3-diazinane-2,4-dione
CID 172611100
1-[3-oxo-6-[[4-(N-phenylanilino)piperidin-1-yl]methyl]-1H-isoindol-2-yl]-1,3-diazinane-2,4-dione
CID 172611039
1-[3-oxo-6-[(4-thieno[3,2-d]pyrimidin-4-ylpiperazin-1-yl)methyl]-1H-isoindol-2-yl]-1,3-diazinane-2,4-dione
CID 172611221
1-[3-oxo-6-[(4-thiophen-2-ylpiperidin-1-yl)methyl]-1H-isoindol-2-yl]-1,3-diazinane-2,4-dione
CID 172611128
1-[6-[[4-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]piperazin-1-yl]methyl]-3-oxo-1H-isoindol-2-yl]-1,3-diazinane-2,4-dione
CID 172610774
1-[6-[[3-(5-fluorobenzimidazol-1-yl)azetidin-1-yl]methyl]-3-oxo-1H-isoindol-2-yl]-1,3-diazinane-2,4-dione
CID 172610974
1-[6-[[4-[[4-(4-chlorophenyl)-6,6-dimethyl-2,5-dihydropyran-3-yl]methyl]piperazin-1-yl]methyl]-3-oxo-1H-isoindol-2-yl]-1,3-diazinane-2,4-dione
CID 172611110
1-(6-bromo-3-oxo-1H-isoindol-2-yl)-1,3-diazinane-2,4-dione
CID 172610755

Frequently Asked Questions

What is the IUPAC name of 1-[6-[[4-(2,6-difluorophenyl)piperazin-1-yl]methyl]-3-oxo-1H-isoindol-2-yl]-1,3-diazinane-2,4-dione?
The IUPAC name of 1-[6-[[4-(2,6-difluorophenyl)piperazin-1-yl]methyl]-3-oxo-1H-isoindol-2-yl]-1,3-diazinane-2,4-dione (CID 172610918) is 1-[6-[[4-(2,6-difluorophenyl)piperazin-1-yl]methyl]-3-oxo-1H-isoindol-2-yl]-1,3-diazinane-2,4-dione.
What is the SMILES notation for 1-[6-[[4-(2,6-difluorophenyl)piperazin-1-yl]methyl]-3-oxo-1H-isoindol-2-yl]-1,3-diazinane-2,4-dione?
The canonical SMILES for 1-[6-[[4-(2,6-difluorophenyl)piperazin-1-yl]methyl]-3-oxo-1H-isoindol-2-yl]-1,3-diazinane-2,4-dione is O=C1CCN(N2Cc3cc(CN4CCN(c5c(F)cccc5F)CC4)ccc3C2=O)C(=O)N1.
What is the InChIKey of 1-[6-[[4-(2,6-difluorophenyl)piperazin-1-yl]methyl]-3-oxo-1H-isoindol-2-yl]-1,3-diazinane-2,4-dione?
The InChIKey is PGSZSQSFQCOSAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23F2N5O3/c24-18-2-1-3-19(25)21(18)28-10-8-27(9-11-28)13-15-4-5-17-16(12-15)14-30(22(17)32)29-7-6-20(31)26-23(29)33/h1-5,12H,6-11,13-14H2,(H,26,31,33).
What are the key properties of 1-[6-[[4-(2,6-difluorophenyl)piperazin-1-yl]methyl]-3-oxo-1H-isoindol-2-yl]-1,3-diazinane-2,4-dione?
1-[6-[[4-(2,6-difluorophenyl)piperazin-1-yl]methyl]-3-oxo-1H-isoindol-2-yl]-1,3-diazinane-2,4-dione has a molecular weight of 455.47 g/mol, XLogP of 2.10, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[6-[[4-(2,6-difluorophenyl)piperazin-1-yl]methyl]-3-oxo-1H-isoindol-2-yl]-1,3-diazinane-2,4-dione is sourced from PubChem (CID 172610918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).