3-benzyl-N-(cycloheptylideneamino)-4-oxophthalazine-1-carboxamide

C23H24N4O2 — CID 4002441

IUPAC3-benzyl-N-(cycloheptylideneamino)-4-oxophthalazine-1-carboxamide
SMILESO=C(NN=C1CCCCCC1)c1nn(Cc2ccccc2)c(=O)c2ccccc12
InChIInChI=1S/C23H24N4O2/c28-22(25-24-18-12-6-1-2-7-13-18)21-19-14-8-9-15-20(19)23(29)27(26-21)16-17-10-4-3-5-11-17/h3-5,8-11,14-15H,1-2,6-7,12-13,16H2,(H,25,28)
InChIKeyDCWLIOMQKDLTJH-UHFFFAOYSA-N
MW388.47 g/mol
LogP3.88
Rot. Bonds4

About 3-benzyl-N-(cycloheptylideneamino)-4-oxophthalazine-1-carboxamide

3-benzyl-N-(cycloheptylideneamino)-4-oxophthalazine-1-carboxamide (PubChem CID 4002441) has the molecular formula C23H24N4O2 and a molecular weight of 388.47 g/mol. Its IUPAC name is 3-benzyl-N-(cycloheptylideneamino)-4-oxophthalazine-1-carboxamide.

Molecular Properties

Compound Name3-benzyl-N-(cycloheptylideneamino)-4-oxophthalazine-1-carboxamide
PubChem CID4002441
Molecular FormulaC23H24N4O2
Molecular Weight388.47 g/mol
Exact Mass388.19
IUPAC Name3-benzyl-N-(cycloheptylideneamino)-4-oxophthalazine-1-carboxamide
SMILESO=C(NN=C1CCCCCC1)c1nn(Cc2ccccc2)c(=O)c2ccccc12
InChIInChI=1S/C23H24N4O2/c28-22(25-24-18-12-6-1-2-7-13-18)21-19-14-8-9-15-20(19)23(29)27(26-21)16-17-10-4-3-5-11-17/h3-5,8-11,14-15H,1-2,6-7,12-13,16H2,(H,25,28)
InChIKeyDCWLIOMQKDLTJH-UHFFFAOYSA-N
XLogP3.88
TPSA76.35 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.47
LogP ≤ 53.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

3-benzyl-N-[(E)-(3-methylcyclopent-2-en-1-ylidene)amino]-4-oxophthalazine-1-carboxamide
CID 9175091
3-benzyl-N-cyclohexyl-4-oxophthalazine-1-carboxamide
CID 4811377
3-benzyl-N-(cyclopentylmethyl)-4-oxophthalazine-1-carboxamide
CID 39211839
3-benzyl-4-oxo-N-(2-phenylethyl)phthalazine-1-carboxamide
CID 4797057
3-benzyl-N-(1-carbamoylcyclohexyl)-4-oxophthalazine-1-carboxamide
CID 78881235
3-benzyl-4-oxo-N-[(Z)-[(2R)-2-phenylpropylidene]amino]phthalazine-1-carboxamide
CID 9175097
3-benzyl-4-oxo-N-(2-pyrrolidin-1-ylbutyl)phthalazine-1-carboxamide
CID 43064928
3-benzyl-N-[(E)-(4-bromophenyl)methylideneamino]-4-oxophthalazine-1-carboxamide
CID 6905426
N-(1,3-dihydroinden-2-ylideneamino)-3-ethyl-4-oxophthalazine-1-carboxamide
CID 9463081
3-benzyl-N'-(2,3-dihydro-1H-indene-5-carbonyl)-4-oxophthalazine-1-carbohydrazide
CID 34057571
N-[1-(1-adamantyl)ethyl]-3-benzyl-4-oxophthalazine-1-carboxamide
CID 5030237
3-benzyl-4-oxo-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]phthalazine-1-carboxamide
CID 2472792

Frequently Asked Questions

What is the IUPAC name of 3-benzyl-N-(cycloheptylideneamino)-4-oxophthalazine-1-carboxamide?
The IUPAC name of 3-benzyl-N-(cycloheptylideneamino)-4-oxophthalazine-1-carboxamide (CID 4002441) is 3-benzyl-N-(cycloheptylideneamino)-4-oxophthalazine-1-carboxamide.
What is the SMILES notation for 3-benzyl-N-(cycloheptylideneamino)-4-oxophthalazine-1-carboxamide?
The canonical SMILES for 3-benzyl-N-(cycloheptylideneamino)-4-oxophthalazine-1-carboxamide is O=C(NN=C1CCCCCC1)c1nn(Cc2ccccc2)c(=O)c2ccccc12.
What is the InChIKey of 3-benzyl-N-(cycloheptylideneamino)-4-oxophthalazine-1-carboxamide?
The InChIKey is DCWLIOMQKDLTJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24N4O2/c28-22(25-24-18-12-6-1-2-7-13-18)21-19-14-8-9-15-20(19)23(29)27(26-21)16-17-10-4-3-5-11-17/h3-5,8-11,14-15H,1-2,6-7,12-13,16H2,(H,25,28).
What are the key properties of 3-benzyl-N-(cycloheptylideneamino)-4-oxophthalazine-1-carboxamide?
3-benzyl-N-(cycloheptylideneamino)-4-oxophthalazine-1-carboxamide has a molecular weight of 388.47 g/mol, XLogP of 3.88, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-benzyl-N-(cycloheptylideneamino)-4-oxophthalazine-1-carboxamide is sourced from PubChem (CID 4002441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).