(2-cyanophenyl)methyl 3-benzyl-4-oxophthalazine-1-carboxylate

C24H17N3O3 — CID 40752269

IUPAC(2-cyanophenyl)methyl 3-benzyl-4-oxophthalazine-1-carboxylate
SMILESN#Cc1ccccc1COC(=O)c1nn(Cc2ccccc2)c(=O)c2ccccc12
InChIInChI=1S/C24H17N3O3/c25-14-18-10-4-5-11-19(18)16-30-24(29)22-20-12-6-7-13-21(20)23(28)27(26-22)15-17-8-2-1-3-9-17/h1-13H,15-16H2
InChIKeyDLTHWAAKMNAELZ-UHFFFAOYSA-N
MW395.42 g/mol
LogP3.67
Rot. Bonds5

About (2-cyanophenyl)methyl 3-benzyl-4-oxophthalazine-1-carboxylate

(2-cyanophenyl)methyl 3-benzyl-4-oxophthalazine-1-carboxylate (PubChem CID 40752269) has the molecular formula C24H17N3O3 and a molecular weight of 395.42 g/mol. Its IUPAC name is (2-cyanophenyl)methyl 3-benzyl-4-oxophthalazine-1-carboxylate.

Molecular Properties

Compound Name(2-cyanophenyl)methyl 3-benzyl-4-oxophthalazine-1-carboxylate
PubChem CID40752269
Molecular FormulaC24H17N3O3
Molecular Weight395.42 g/mol
Exact Mass395.13
IUPAC Name(2-cyanophenyl)methyl 3-benzyl-4-oxophthalazine-1-carboxylate
SMILESN#Cc1ccccc1COC(=O)c1nn(Cc2ccccc2)c(=O)c2ccccc12
InChIInChI=1S/C24H17N3O3/c25-14-18-10-4-5-11-19(18)16-30-24(29)22-20-12-6-7-13-21(20)23(28)27(26-22)15-17-8-2-1-3-9-17/h1-13H,15-16H2
InChIKeyDLTHWAAKMNAELZ-UHFFFAOYSA-N
XLogP3.67
TPSA84.98 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.42
LogP ≤ 53.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

[2-(3-chloro-4-cyanoanilino)-2-oxoethyl] 3-benzyl-4-oxophthalazine-1-carboxylate
CID 42973141
(2-cyanophenyl)methyl 1-benzyl-5-chloro-3-methylpyrazole-4-carboxylate
CID 8844805
3-[[4-(2-cyanophenyl)phenyl]methyl]-4-oxophthalazine-1-carboxylic acid
CID 18284899
(2-anilino-2-oxoethyl) 3-benzyl-4-oxophthalazine-1-carboxylate
CID 7191321
(3-fluoro-4-methoxyphenyl)methyl 3-benzyl-4-oxophthalazine-1-carboxylate
CID 4858436
(7-methoxy-2-oxochromen-4-yl)methyl 3-benzyl-4-oxophthalazine-1-carboxylate
CID 42973144
[2-[[(2R)-3-methylbutan-2-yl]amino]-2-oxoethyl] 3-benzyl-4-oxophthalazine-1-carboxylate
CID 7191293
[4-(2-cyanophenyl)phenyl]methyl 3-methyl-4-oxophthalazine-1-carboxylate
CID 55512083
[2-(ethoxycarbonylamino)-2-oxoethyl] 3-benzyl-4-oxophthalazine-1-carboxylate
CID 7191303
[2-(2-cyanoanilino)-2-oxoethyl] 3-(2-hydroxyethyl)-4-oxophthalazine-1-carboxylate
CID 7898387
(4-propanoylphenyl) 3-benzyl-4-oxophthalazine-1-carboxylate
CID 7688808
(2-ethoxyphenyl) 3-benzyl-4-oxophthalazine-1-carboxylate
CID 55331857

Frequently Asked Questions

What is the IUPAC name of (2-cyanophenyl)methyl 3-benzyl-4-oxophthalazine-1-carboxylate?
The IUPAC name of (2-cyanophenyl)methyl 3-benzyl-4-oxophthalazine-1-carboxylate (CID 40752269) is (2-cyanophenyl)methyl 3-benzyl-4-oxophthalazine-1-carboxylate.
What is the SMILES notation for (2-cyanophenyl)methyl 3-benzyl-4-oxophthalazine-1-carboxylate?
The canonical SMILES for (2-cyanophenyl)methyl 3-benzyl-4-oxophthalazine-1-carboxylate is N#Cc1ccccc1COC(=O)c1nn(Cc2ccccc2)c(=O)c2ccccc12.
What is the InChIKey of (2-cyanophenyl)methyl 3-benzyl-4-oxophthalazine-1-carboxylate?
The InChIKey is DLTHWAAKMNAELZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H17N3O3/c25-14-18-10-4-5-11-19(18)16-30-24(29)22-20-12-6-7-13-21(20)23(28)27(26-22)15-17-8-2-1-3-9-17/h1-13H,15-16H2.
What are the key properties of (2-cyanophenyl)methyl 3-benzyl-4-oxophthalazine-1-carboxylate?
(2-cyanophenyl)methyl 3-benzyl-4-oxophthalazine-1-carboxylate has a molecular weight of 395.42 g/mol, XLogP of 3.67, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2-cyanophenyl)methyl 3-benzyl-4-oxophthalazine-1-carboxylate is sourced from PubChem (CID 40752269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).