N-(benzhydrylideneamino)-3-methyl-4-oxophthalazine-1-carboxamide

C23H18N4O2 — CID 9095305

IUPACN-(benzhydrylideneamino)-3-methyl-4-oxophthalazine-1-carboxamide
SMILESCn1nc(C(=O)NN=C(c2ccccc2)c2ccccc2)c2ccccc2c1=O
InChIInChI=1S/C23H18N4O2/c1-27-23(29)19-15-9-8-14-18(19)21(26-27)22(28)25-24-20(16-10-4-2-5-11-16)17-12-6-3-7-13-17/h2-15H,1H3,(H,25,28)
InChIKeyFCVZDBQTVJHJDE-UHFFFAOYSA-N
MW382.42 g/mol
LogP3.12
Rot. Bonds4

About N-(benzhydrylideneamino)-3-methyl-4-oxophthalazine-1-carboxamide

N-(benzhydrylideneamino)-3-methyl-4-oxophthalazine-1-carboxamide (PubChem CID 9095305) has the molecular formula C23H18N4O2 and a molecular weight of 382.42 g/mol. Its IUPAC name is N-(benzhydrylideneamino)-3-methyl-4-oxophthalazine-1-carboxamide.

Molecular Properties

Compound NameN-(benzhydrylideneamino)-3-methyl-4-oxophthalazine-1-carboxamide
PubChem CID9095305
Molecular FormulaC23H18N4O2
Molecular Weight382.42 g/mol
Exact Mass382.14
IUPAC NameN-(benzhydrylideneamino)-3-methyl-4-oxophthalazine-1-carboxamide
SMILESCn1nc(C(=O)NN=C(c2ccccc2)c2ccccc2)c2ccccc2c1=O
InChIInChI=1S/C23H18N4O2/c1-27-23(29)19-15-9-8-14-18(19)21(26-27)22(28)25-24-20(16-10-4-2-5-11-16)17-12-6-3-7-13-17/h2-15H,1H3,(H,25,28)
InChIKeyFCVZDBQTVJHJDE-UHFFFAOYSA-N
XLogP3.12
TPSA76.35 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.42
LogP ≤ 53.12
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-methyl-N-[(Z)-5-methylhexan-2-ylideneamino]-4-oxophthalazine-1-carboxamide
CID 9463295
N-[(E)-(10-chloroanthracen-9-yl)methylideneamino]-3-methyl-4-oxophthalazine-1-carboxamide
CID 42995647
3-methyl-4-oxo-N-[(E)-(2-propan-2-yloxyphenyl)methylideneamino]phthalazine-1-carboxamide
CID 42993119
3-methyl-N-[(Z)-[(1S)-1-morpholin-4-yl-1-phenylpropan-2-ylidene]amino]-4-oxophthalazine-1-carboxamide
CID 9231951
3-methyl-N-[(Z)-[(1R)-1-morpholin-4-ium-4-yl-1-phenylpropan-2-ylidene]amino]-4-oxophthalazine-1-carboxamide
CID 9231942
3-methyl-4-oxo-N'-(2-phenylacetyl)phthalazine-1-carbohydrazide
CID 7750621
N-[(4-methoxyphenyl)methylideneamino]-3-methyl-4-oxophthalazine-1-carboxamide
CID 4848627
N-[(E)-(3,4-dihydroxyphenyl)methylideneamino]-3-methyl-4-oxophthalazine-1-carboxamide
CID 135811255
3-methyl-4-oxo-N-prop-2-enylphthalazine-1-carboxamide
CID 2449801
N-[(Z)-1-benzo[e][1]benzofuran-2-ylethylideneamino]-3-methyl-4-oxophthalazine-1-carboxamide
CID 9463234
3-methyl-4-oxo-N-(2-phenylpropyl)phthalazine-1-carboxamide
CID 17400170
N-[(E)-(2-hydroxynaphthalen-1-yl)methylideneamino]-3-methyl-4-oxophthalazine-1-carboxamide
CID 135582432

Frequently Asked Questions

What is the IUPAC name of N-(benzhydrylideneamino)-3-methyl-4-oxophthalazine-1-carboxamide?
The IUPAC name of N-(benzhydrylideneamino)-3-methyl-4-oxophthalazine-1-carboxamide (CID 9095305) is N-(benzhydrylideneamino)-3-methyl-4-oxophthalazine-1-carboxamide.
What is the SMILES notation for N-(benzhydrylideneamino)-3-methyl-4-oxophthalazine-1-carboxamide?
The canonical SMILES for N-(benzhydrylideneamino)-3-methyl-4-oxophthalazine-1-carboxamide is Cn1nc(C(=O)NN=C(c2ccccc2)c2ccccc2)c2ccccc2c1=O.
What is the InChIKey of N-(benzhydrylideneamino)-3-methyl-4-oxophthalazine-1-carboxamide?
The InChIKey is FCVZDBQTVJHJDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18N4O2/c1-27-23(29)19-15-9-8-14-18(19)21(26-27)22(28)25-24-20(16-10-4-2-5-11-16)17-12-6-3-7-13-17/h2-15H,1H3,(H,25,28).
What are the key properties of N-(benzhydrylideneamino)-3-methyl-4-oxophthalazine-1-carboxamide?
N-(benzhydrylideneamino)-3-methyl-4-oxophthalazine-1-carboxamide has a molecular weight of 382.42 g/mol, XLogP of 3.12, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(benzhydrylideneamino)-3-methyl-4-oxophthalazine-1-carboxamide is sourced from PubChem (CID 9095305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).