3-benzyl-N-cyclohexyl-4-oxophthalazine-1-carboxamide

C22H23N3O2 — CID 4811377

IUPAC3-benzyl-N-cyclohexyl-4-oxophthalazine-1-carboxamide
SMILESO=C(NC1CCCCC1)c1nn(Cc2ccccc2)c(=O)c2ccccc12
InChIInChI=1S/C22H23N3O2/c26-21(23-17-11-5-2-6-12-17)20-18-13-7-8-14-19(18)22(27)25(24-20)15-16-9-3-1-4-10-16/h1,3-4,7-10,13-14,17H,2,5-6,11-12,15H2,(H,23,26)
InChIKeyTVZUQQVCWUZTMQ-UHFFFAOYSA-N
MW361.44 g/mol
LogP3.51
Rot. Bonds4

About 3-benzyl-N-cyclohexyl-4-oxophthalazine-1-carboxamide

3-benzyl-N-cyclohexyl-4-oxophthalazine-1-carboxamide (PubChem CID 4811377) has the molecular formula C22H23N3O2 and a molecular weight of 361.44 g/mol. Its IUPAC name is 3-benzyl-N-cyclohexyl-4-oxophthalazine-1-carboxamide.

Molecular Properties

Compound Name3-benzyl-N-cyclohexyl-4-oxophthalazine-1-carboxamide
PubChem CID4811377
Molecular FormulaC22H23N3O2
Molecular Weight361.44 g/mol
Exact Mass361.18
IUPAC Name3-benzyl-N-cyclohexyl-4-oxophthalazine-1-carboxamide
SMILESO=C(NC1CCCCC1)c1nn(Cc2ccccc2)c(=O)c2ccccc12
InChIInChI=1S/C22H23N3O2/c26-21(23-17-11-5-2-6-12-17)20-18-13-7-8-14-19(18)22(27)25(24-20)15-16-9-3-1-4-10-16/h1,3-4,7-10,13-14,17H,2,5-6,11-12,15H2,(H,23,26)
InChIKeyTVZUQQVCWUZTMQ-UHFFFAOYSA-N
XLogP3.51
TPSA63.99 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.44
LogP ≤ 53.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-benzyl-N-(cyclopentylmethyl)-4-oxophthalazine-1-carboxamide
CID 39211839
3-benzyl-4-oxo-N-[3-(propan-2-ylcarbamoyl)cyclohexyl]phthalazine-1-carboxamide
CID 86960960
[(2S)-1-(cyclopentylamino)-1-oxopropan-2-yl] 3-benzyl-4-oxophthalazine-1-carboxylate
CID 7276880
3-benzyl-N-(2,3-dimethylcyclohexyl)-4-oxophthalazine-1-carboxamide
CID 46539807
3-benzyl-4-oxo-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]phthalazine-1-carboxamide
CID 2472792
3-benzyl-4-oxo-N-(2-phenylethyl)phthalazine-1-carboxamide
CID 4797057
3-benzyl-N-(cycloheptylideneamino)-4-oxophthalazine-1-carboxamide
CID 4002441
3-benzyl-N-(4-cyclopentyloxyphenyl)-4-oxophthalazine-1-carboxamide
CID 38454779
3-benzyl-N-[4-(2-methylpiperidin-1-yl)butyl]-4-oxophthalazine-1-carboxamide
CID 55725176
1-(3-benzyl-4-oxophthalazine-1-carbonyl)-N-cyclopropylpiperidine-4-carboxamide
CID 55903511
2-benzyl-4-[3-(methylamino)piperidine-1-carbonyl]phthalazin-1-one
CID 119491082
3-benzyl-N-(1-carbamoylcyclohexyl)-4-oxophthalazine-1-carboxamide
CID 78881235

Frequently Asked Questions

What is the IUPAC name of 3-benzyl-N-cyclohexyl-4-oxophthalazine-1-carboxamide?
The IUPAC name of 3-benzyl-N-cyclohexyl-4-oxophthalazine-1-carboxamide (CID 4811377) is 3-benzyl-N-cyclohexyl-4-oxophthalazine-1-carboxamide.
What is the SMILES notation for 3-benzyl-N-cyclohexyl-4-oxophthalazine-1-carboxamide?
The canonical SMILES for 3-benzyl-N-cyclohexyl-4-oxophthalazine-1-carboxamide is O=C(NC1CCCCC1)c1nn(Cc2ccccc2)c(=O)c2ccccc12.
What is the InChIKey of 3-benzyl-N-cyclohexyl-4-oxophthalazine-1-carboxamide?
The InChIKey is TVZUQQVCWUZTMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23N3O2/c26-21(23-17-11-5-2-6-12-17)20-18-13-7-8-14-19(18)22(27)25(24-20)15-16-9-3-1-4-10-16/h1,3-4,7-10,13-14,17H,2,5-6,11-12,15H2,(H,23,26).
What are the key properties of 3-benzyl-N-cyclohexyl-4-oxophthalazine-1-carboxamide?
3-benzyl-N-cyclohexyl-4-oxophthalazine-1-carboxamide has a molecular weight of 361.44 g/mol, XLogP of 3.51, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-benzyl-N-cyclohexyl-4-oxophthalazine-1-carboxamide is sourced from PubChem (CID 4811377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).