3-benzyl-N-[(E)-(4-bromophenyl)methylideneamino]-4-oxophthalazine-1-carboxamide

C23H17BrN4O2 — CID 6905426

IUPAC3-benzyl-N-[(E)-(4-bromophenyl)methylideneamino]-4-oxophthalazine-1-carboxamide
SMILESO=C(N/N=C/c1ccc(Br)cc1)c1nn(Cc2ccccc2)c(=O)c2ccccc12
InChIInChI=1S/C23H17BrN4O2/c24-18-12-10-16(11-13-18)14-25-26-22(29)21-19-8-4-5-9-20(19)23(30)28(27-21)15-17-6-2-1-3-7-17/h1-14H,15H2,(H,26,29)/b25-14+
InChIKeyACMQKXABUNBBJV-AFUMVMLFSA-N
MW461.32 g/mol
LogP3.97
Rot. Bonds5

About 3-benzyl-N-[(E)-(4-bromophenyl)methylideneamino]-4-oxophthalazine-1-carboxamide

3-benzyl-N-[(E)-(4-bromophenyl)methylideneamino]-4-oxophthalazine-1-carboxamide (PubChem CID 6905426) has the molecular formula C23H17BrN4O2 and a molecular weight of 461.32 g/mol. Its IUPAC name is 3-benzyl-N-[(E)-(4-bromophenyl)methylideneamino]-4-oxophthalazine-1-carboxamide.

Molecular Properties

Compound Name3-benzyl-N-[(E)-(4-bromophenyl)methylideneamino]-4-oxophthalazine-1-carboxamide
PubChem CID6905426
Molecular FormulaC23H17BrN4O2
Molecular Weight461.32 g/mol
Exact Mass460.05
IUPAC Name3-benzyl-N-[(E)-(4-bromophenyl)methylideneamino]-4-oxophthalazine-1-carboxamide
SMILESO=C(N/N=C/c1ccc(Br)cc1)c1nn(Cc2ccccc2)c(=O)c2ccccc12
InChIInChI=1S/C23H17BrN4O2/c24-18-12-10-16(11-13-18)14-25-26-22(29)21-19-8-4-5-9-20(19)23(30)28(27-21)15-17-6-2-1-3-7-17/h1-14H,15H2,(H,26,29)/b25-14+
InChIKeyACMQKXABUNBBJV-AFUMVMLFSA-N
XLogP3.97
TPSA76.35 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.32
LogP ≤ 53.97
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-4-oxo-N-[(E)-(2,4,5-trimethoxyphenyl)methylideneamino]phthalazine-1-carboxamide
CID 6906870
3-benzyl-4-oxo-N-[(Z)-[(2R)-2-phenylpropylidene]amino]phthalazine-1-carboxamide
CID 9175097
3-benzyl-N-[(2-methoxynaphthalen-1-yl)methylideneamino]-4-oxophthalazine-1-carboxamide
CID 4848660
3-benzyl-N-[(E)-(2-hydroxy-3-methoxyphenyl)methylideneamino]-4-oxophthalazine-1-carboxamide
CID 135675563
N-[(4-hydroxyphenyl)methylideneamino]-4-oxo-3-propylphthalazine-1-carboxamide
CID 4848282
N-[(Z)-(4-methoxyphenyl)methylideneamino]-4-oxo-3-propylphthalazine-1-carboxamide
CID 6218782
3-benzyl-N-(cycloheptylideneamino)-4-oxophthalazine-1-carboxamide
CID 4002441
N-[(Z)-[4-(dipropylamino)phenyl]methylideneamino]-3-ethyl-4-oxophthalazine-1-carboxamide
CID 9259188
N-[[4-(difluoromethoxy)phenyl]methylideneamino]-3-ethyl-4-oxophthalazine-1-carboxamide
CID 4852270
3-benzyl-4-oxo-N-(2-phenylethyl)phthalazine-1-carboxamide
CID 4797057
3-benzyl-N-[(E)-(3-methylcyclopent-2-en-1-ylidene)amino]-4-oxophthalazine-1-carboxamide
CID 9175091
3-ethyl-N-[(Z)-(3-hydroxyphenyl)methylideneamino]-4-oxophthalazine-1-carboxamide
CID 9462962

Frequently Asked Questions

What is the IUPAC name of 3-benzyl-N-[(E)-(4-bromophenyl)methylideneamino]-4-oxophthalazine-1-carboxamide?
The IUPAC name of 3-benzyl-N-[(E)-(4-bromophenyl)methylideneamino]-4-oxophthalazine-1-carboxamide (CID 6905426) is 3-benzyl-N-[(E)-(4-bromophenyl)methylideneamino]-4-oxophthalazine-1-carboxamide.
What is the SMILES notation for 3-benzyl-N-[(E)-(4-bromophenyl)methylideneamino]-4-oxophthalazine-1-carboxamide?
The canonical SMILES for 3-benzyl-N-[(E)-(4-bromophenyl)methylideneamino]-4-oxophthalazine-1-carboxamide is O=C(N/N=C/c1ccc(Br)cc1)c1nn(Cc2ccccc2)c(=O)c2ccccc12.
What is the InChIKey of 3-benzyl-N-[(E)-(4-bromophenyl)methylideneamino]-4-oxophthalazine-1-carboxamide?
The InChIKey is ACMQKXABUNBBJV-AFUMVMLFSA-N. The full InChI is InChI=1S/C23H17BrN4O2/c24-18-12-10-16(11-13-18)14-25-26-22(29)21-19-8-4-5-9-20(19)23(30)28(27-21)15-17-6-2-1-3-7-17/h1-14H,15H2,(H,26,29)/b25-14+.
What are the key properties of 3-benzyl-N-[(E)-(4-bromophenyl)methylideneamino]-4-oxophthalazine-1-carboxamide?
3-benzyl-N-[(E)-(4-bromophenyl)methylideneamino]-4-oxophthalazine-1-carboxamide has a molecular weight of 461.32 g/mol, XLogP of 3.97, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-benzyl-N-[(E)-(4-bromophenyl)methylideneamino]-4-oxophthalazine-1-carboxamide is sourced from PubChem (CID 6905426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).