3-benzyl-N-(4-carbamoyl-3-chlorophenyl)-4-oxophthalazine-1-carboxamide

C23H17ClN4O3 — CID 39170985

IUPAC3-benzyl-N-(4-carbamoyl-3-chlorophenyl)-4-oxophthalazine-1-carboxamide
SMILESNC(=O)c1ccc(NC(=O)c2nn(Cc3ccccc3)c(=O)c3ccccc23)cc1Cl
InChIInChI=1S/C23H17ClN4O3/c24-19-12-15(10-11-18(19)21(25)29)26-22(30)20-16-8-4-5-9-17(16)23(31)28(27-20)13-14-6-2-1-3-7-14/h1-12H,13H2,(H2,25,29)(H,26,30)
InChIKeyLXFUISDOOWWGJP-UHFFFAOYSA-N
MW432.87 g/mol
LogP3.45
Rot. Bonds5

About 3-benzyl-N-(4-carbamoyl-3-chlorophenyl)-4-oxophthalazine-1-carboxamide

3-benzyl-N-(4-carbamoyl-3-chlorophenyl)-4-oxophthalazine-1-carboxamide (PubChem CID 39170985) has the molecular formula C23H17ClN4O3 and a molecular weight of 432.87 g/mol. Its IUPAC name is 3-benzyl-N-(4-carbamoyl-3-chlorophenyl)-4-oxophthalazine-1-carboxamide.

Molecular Properties

Compound Name3-benzyl-N-(4-carbamoyl-3-chlorophenyl)-4-oxophthalazine-1-carboxamide
PubChem CID39170985
Molecular FormulaC23H17ClN4O3
Molecular Weight432.87 g/mol
Exact Mass432.10
IUPAC Name3-benzyl-N-(4-carbamoyl-3-chlorophenyl)-4-oxophthalazine-1-carboxamide
SMILESNC(=O)c1ccc(NC(=O)c2nn(Cc3ccccc3)c(=O)c3ccccc23)cc1Cl
InChIInChI=1S/C23H17ClN4O3/c24-19-12-15(10-11-18(19)21(25)29)26-22(30)20-16-8-4-5-9-17(16)23(31)28(27-20)13-14-6-2-1-3-7-14/h1-12H,13H2,(H2,25,29)(H,26,30)
InChIKeyLXFUISDOOWWGJP-UHFFFAOYSA-N
XLogP3.45
TPSA107.08 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.87
LogP ≤ 53.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-(4-carbamoyl-3-chlorophenyl)-3-ethyl-4-oxophthalazine-1-carboxamide
CID 55611056
3-benzyl-N-(3-fluoro-4-methylphenyl)-4-oxophthalazine-1-carboxamide
CID 24652605
3-benzyl-N-[3-(cyclopropanecarbonylamino)phenyl]-4-oxophthalazine-1-carboxamide
CID 46570301
3-benzyl-4-oxo-N-pyridin-3-ylphthalazine-1-carboxamide
CID 26592291
3-benzyl-N-(2-methyl-1,3-benzoxazol-5-yl)-4-oxophthalazine-1-carboxamide
CID 26683215
3-benzyl-N-[4-(2-methoxyethoxy)phenyl]-4-oxophthalazine-1-carboxamide
CID 55658035
3-benzyl-N-(4-cyclopentyloxyphenyl)-4-oxophthalazine-1-carboxamide
CID 38454779
N-[4-(benzimidazol-1-yl)phenyl]-3-benzyl-4-oxophthalazine-1-carboxamide
CID 55375447
3-benzyl-N-[4-(cyanomethoxy)phenyl]-4-oxophthalazine-1-carboxamide
CID 30873907
3-benzyl-N-[4-(ethylsulfonylamino)-3-methoxyphenyl]-4-oxophthalazine-1-carboxamide
CID 55948467
3-benzyl-4-oxo-N-(2-phenylethyl)phthalazine-1-carboxamide
CID 4797057
[2-(3-chloro-4-cyanoanilino)-2-oxoethyl] 3-benzyl-4-oxophthalazine-1-carboxylate
CID 42973141

Frequently Asked Questions

What is the IUPAC name of 3-benzyl-N-(4-carbamoyl-3-chlorophenyl)-4-oxophthalazine-1-carboxamide?
The IUPAC name of 3-benzyl-N-(4-carbamoyl-3-chlorophenyl)-4-oxophthalazine-1-carboxamide (CID 39170985) is 3-benzyl-N-(4-carbamoyl-3-chlorophenyl)-4-oxophthalazine-1-carboxamide.
What is the SMILES notation for 3-benzyl-N-(4-carbamoyl-3-chlorophenyl)-4-oxophthalazine-1-carboxamide?
The canonical SMILES for 3-benzyl-N-(4-carbamoyl-3-chlorophenyl)-4-oxophthalazine-1-carboxamide is NC(=O)c1ccc(NC(=O)c2nn(Cc3ccccc3)c(=O)c3ccccc23)cc1Cl.
What is the InChIKey of 3-benzyl-N-(4-carbamoyl-3-chlorophenyl)-4-oxophthalazine-1-carboxamide?
The InChIKey is LXFUISDOOWWGJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H17ClN4O3/c24-19-12-15(10-11-18(19)21(25)29)26-22(30)20-16-8-4-5-9-17(16)23(31)28(27-20)13-14-6-2-1-3-7-14/h1-12H,13H2,(H2,25,29)(H,26,30).
What are the key properties of 3-benzyl-N-(4-carbamoyl-3-chlorophenyl)-4-oxophthalazine-1-carboxamide?
3-benzyl-N-(4-carbamoyl-3-chlorophenyl)-4-oxophthalazine-1-carboxamide has a molecular weight of 432.87 g/mol, XLogP of 3.45, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-benzyl-N-(4-carbamoyl-3-chlorophenyl)-4-oxophthalazine-1-carboxamide is sourced from PubChem (CID 39170985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).