4-benzyl-3-(4-chloro-3-methylphenyl)-2,4,5,6,7,8-hexahydrophthalazin-1-one

C22H23ClN2O — CID 141215134

IUPAC4-benzyl-3-(4-chloro-3-methylphenyl)-2,4,5,6,7,8-hexahydrophthalazin-1-one
SMILESCc1cc(N2NC(=O)C3=C(CCCC3)C2Cc2ccccc2)ccc1Cl
InChIInChI=1S/C22H23ClN2O/c1-15-13-17(11-12-20(15)23)25-21(14-16-7-3-2-4-8-16)18-9-5-6-10-19(18)22(26)24-25/h2-4,7-8,11-13,21H,5-6,9-10,14H2,1H3,(H,24,26)
InChIKeyLGDCQVISZZPHGW-UHFFFAOYSA-N
MW366.89 g/mol
LogP4.98
Rot. Bonds3

About 4-benzyl-3-(4-chloro-3-methylphenyl)-2,4,5,6,7,8-hexahydrophthalazin-1-one

4-benzyl-3-(4-chloro-3-methylphenyl)-2,4,5,6,7,8-hexahydrophthalazin-1-one (PubChem CID 141215134) has the molecular formula C22H23ClN2O and a molecular weight of 366.89 g/mol. Its IUPAC name is 4-benzyl-3-(4-chloro-3-methylphenyl)-2,4,5,6,7,8-hexahydrophthalazin-1-one.

Molecular Properties

Compound Name4-benzyl-3-(4-chloro-3-methylphenyl)-2,4,5,6,7,8-hexahydrophthalazin-1-one
PubChem CID141215134
Molecular FormulaC22H23ClN2O
Molecular Weight366.89 g/mol
Exact Mass366.15
IUPAC Name4-benzyl-3-(4-chloro-3-methylphenyl)-2,4,5,6,7,8-hexahydrophthalazin-1-one
SMILESCc1cc(N2NC(=O)C3=C(CCCC3)C2Cc2ccccc2)ccc1Cl
InChIInChI=1S/C22H23ClN2O/c1-15-13-17(11-12-20(15)23)25-21(14-16-7-3-2-4-8-16)18-9-5-6-10-19(18)22(26)24-25/h2-4,7-8,11-13,21H,5-6,9-10,14H2,1H3,(H,24,26)
InChIKeyLGDCQVISZZPHGW-UHFFFAOYSA-N
XLogP4.98
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.89
LogP ≤ 54.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

4-benzyl-3-(3-chloro-4-methylphenyl)-2,4,5,6,7,8-hexahydrophthalazin-1-one
CID 141215155
4-benzyl-3-[2-(4-fluorophenyl)ethyl]-2,4,5,6,7,8-hexahydrophthalazin-1-one
CID 141215128
4-benzyl-3-[2-(2-fluorophenyl)ethyl]-2,4,5,6,7,8-hexahydrophthalazin-1-one
CID 141215139
(3R)-2-benzyl-3-methoxy-4,5,6,7-tetrahydro-3H-isoindol-1-one
CID 40938680
2-(4-chloro-3-methylphenyl)-4,5,6,7-tetrahydroisoindole-1,3-diol
CID 90775079
(3R)-2-benzyl-3-propan-2-yloxy-4,5,6,7-tetrahydro-3H-isoindol-1-one
CID 40884554
N-[(4-chloro-3-methylphenyl)methyl]-1-phenylmethanamine
CID 103990933
3-benzyl-1-(3,4-dichlorophenyl)pyrrolidine-2,5-dione
CID 3522082
(3S)-3-hydroxy-2-(2-phenylethyl)-4,5,6,7-tetrahydro-3H-isoindol-1-one
CID 7299547
2-benzyl-1,3,3-trimethylpiperidin-4-one
CID 21448643
1-benzyl-2-methylimidazolidin-4-one
CID 138110115
(3S,6S)-3,6-dibenzyl-1,4-bis[(1S)-1-phenylethyl]piperazine-2,5-dione
CID 11730822

Frequently Asked Questions

What is the IUPAC name of 4-benzyl-3-(4-chloro-3-methylphenyl)-2,4,5,6,7,8-hexahydrophthalazin-1-one?
The IUPAC name of 4-benzyl-3-(4-chloro-3-methylphenyl)-2,4,5,6,7,8-hexahydrophthalazin-1-one (CID 141215134) is 4-benzyl-3-(4-chloro-3-methylphenyl)-2,4,5,6,7,8-hexahydrophthalazin-1-one.
What is the SMILES notation for 4-benzyl-3-(4-chloro-3-methylphenyl)-2,4,5,6,7,8-hexahydrophthalazin-1-one?
The canonical SMILES for 4-benzyl-3-(4-chloro-3-methylphenyl)-2,4,5,6,7,8-hexahydrophthalazin-1-one is Cc1cc(N2NC(=O)C3=C(CCCC3)C2Cc2ccccc2)ccc1Cl.
What is the InChIKey of 4-benzyl-3-(4-chloro-3-methylphenyl)-2,4,5,6,7,8-hexahydrophthalazin-1-one?
The InChIKey is LGDCQVISZZPHGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23ClN2O/c1-15-13-17(11-12-20(15)23)25-21(14-16-7-3-2-4-8-16)18-9-5-6-10-19(18)22(26)24-25/h2-4,7-8,11-13,21H,5-6,9-10,14H2,1H3,(H,24,26).
What are the key properties of 4-benzyl-3-(4-chloro-3-methylphenyl)-2,4,5,6,7,8-hexahydrophthalazin-1-one?
4-benzyl-3-(4-chloro-3-methylphenyl)-2,4,5,6,7,8-hexahydrophthalazin-1-one has a molecular weight of 366.89 g/mol, XLogP of 4.98, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-benzyl-3-(4-chloro-3-methylphenyl)-2,4,5,6,7,8-hexahydrophthalazin-1-one is sourced from PubChem (CID 141215134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).