4-chloro-5-(1-methyl-1,3-dihydroisoindol-2-yl)diazinan-3-one

C13H16ClN3O — CID 154825885

IUPAC4-chloro-5-(1-methyl-1,3-dihydroisoindol-2-yl)diazinan-3-one
SMILESCC1c2ccccc2CN1C1CNNC(=O)C1Cl
InChIInChI=1S/C13H16ClN3O/c1-8-10-5-3-2-4-9(10)7-17(8)11-6-15-16-13(18)12(11)14/h2-5,8,11-12,15H,6-7H2,1H3,(H,16,18)
InChIKeyVORQDCLPKORZEJ-UHFFFAOYSA-N
MW265.74 g/mol
LogP1.17
Rot. Bonds1

About 4-chloro-5-(1-methyl-1,3-dihydroisoindol-2-yl)diazinan-3-one

4-chloro-5-(1-methyl-1,3-dihydroisoindol-2-yl)diazinan-3-one (PubChem CID 154825885) has the molecular formula C13H16ClN3O and a molecular weight of 265.74 g/mol. Its IUPAC name is 4-chloro-5-(1-methyl-1,3-dihydroisoindol-2-yl)diazinan-3-one.

Molecular Properties

Compound Name4-chloro-5-(1-methyl-1,3-dihydroisoindol-2-yl)diazinan-3-one
PubChem CID154825885
Molecular FormulaC13H16ClN3O
Molecular Weight265.74 g/mol
Exact Mass265.10
IUPAC Name4-chloro-5-(1-methyl-1,3-dihydroisoindol-2-yl)diazinan-3-one
SMILESCC1c2ccccc2CN1C1CNNC(=O)C1Cl
InChIInChI=1S/C13H16ClN3O/c1-8-10-5-3-2-4-9(10)7-17(8)11-6-15-16-13(18)12(11)14/h2-5,8,11-12,15H,6-7H2,1H3,(H,16,18)
InChIKeyVORQDCLPKORZEJ-UHFFFAOYSA-N
XLogP1.17
TPSA44.37 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.74
LogP ≤ 51.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

US10550105, Example 59
CID 154825733
US10550105, Example 60
CID 154825734
US10550105, Example 249
CID 154825926
US10550105, Example 250
CID 154825927
US10550105, Example 251
CID 154825928
US10550105, Example 207
CID 154825884
US10550105, Example 231
CID 154825908
(3R)-4-(5-chloro-6-oxodiazinan-4-yl)-1-[(4-fluoro-2-methylphenyl)methyl]-3-methylpiperazin-2-one
CID 138483992
4-chloro-5-[1-[[2-(difluoromethyl)phenyl]methyl]-3,3a,4,6,7,7a-hexahydro-2H-triazolo[4,5-c]pyridin-5-yl]diazinan-3-one
CID 138484069
4-chloro-5-[1-[[2-(trifluoromethyl)phenyl]methyl]-3,3a,4,6,7,7a-hexahydro-2H-triazolo[4,5-c]pyridin-5-yl]diazinan-3-one
CID 138484128
4-chloro-5-[(4S)-1-[[2-(difluoromethyl)phenyl]methyl]-4-methyl-3,3a,4,6,7,7a-hexahydro-2H-triazolo[4,5-c]pyridin-5-yl]-2,4-dihydro-1H-pyridazin-3-one
CID 138484136
4-chloro-5-[1-[[2-(trifluoromethyl)phenyl]methyl]-3,3a,4,6,7,7a-hexahydro-2H-pyrazolo[4,3-c]pyridin-5-yl]-2,4-dihydro-1H-pyridazin-3-one
CID 138484386

Frequently Asked Questions

What is the IUPAC name of 4-chloro-5-(1-methyl-1,3-dihydroisoindol-2-yl)diazinan-3-one?
The IUPAC name of 4-chloro-5-(1-methyl-1,3-dihydroisoindol-2-yl)diazinan-3-one (CID 154825885) is 4-chloro-5-(1-methyl-1,3-dihydroisoindol-2-yl)diazinan-3-one.
What is the SMILES notation for 4-chloro-5-(1-methyl-1,3-dihydroisoindol-2-yl)diazinan-3-one?
The canonical SMILES for 4-chloro-5-(1-methyl-1,3-dihydroisoindol-2-yl)diazinan-3-one is CC1c2ccccc2CN1C1CNNC(=O)C1Cl.
What is the InChIKey of 4-chloro-5-(1-methyl-1,3-dihydroisoindol-2-yl)diazinan-3-one?
The InChIKey is VORQDCLPKORZEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16ClN3O/c1-8-10-5-3-2-4-9(10)7-17(8)11-6-15-16-13(18)12(11)14/h2-5,8,11-12,15H,6-7H2,1H3,(H,16,18).
What are the key properties of 4-chloro-5-(1-methyl-1,3-dihydroisoindol-2-yl)diazinan-3-one?
4-chloro-5-(1-methyl-1,3-dihydroisoindol-2-yl)diazinan-3-one has a molecular weight of 265.74 g/mol, XLogP of 1.17, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-5-(1-methyl-1,3-dihydroisoindol-2-yl)diazinan-3-one is sourced from PubChem (CID 154825885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).