4-(3-methyl-4-oxophthalazin-1-yl)-N-(oxolan-2-ylmethyl)benzamide

C21H21N3O3 — CID 2952201

IUPAC4-(3-methyl-4-oxophthalazin-1-yl)-N-(oxolan-2-ylmethyl)benzamide
SMILESCn1nc(-c2ccc(C(=O)NCC3CCCO3)cc2)c2ccccc2c1=O
InChIInChI=1S/C21H21N3O3/c1-24-21(26)18-7-3-2-6-17(18)19(23-24)14-8-10-15(11-9-14)20(25)22-13-16-5-4-12-27-16/h2-3,6-11,16H,4-5,12-13H2,1H3,(H,22,25)
InChIKeyIXGAAIMIQGJJAI-UHFFFAOYSA-N
MW363.42 g/mol
LogP2.51
Rot. Bonds4

About 4-(3-methyl-4-oxophthalazin-1-yl)-N-(oxolan-2-ylmethyl)benzamide

4-(3-methyl-4-oxophthalazin-1-yl)-N-(oxolan-2-ylmethyl)benzamide (PubChem CID 2952201) has the molecular formula C21H21N3O3 and a molecular weight of 363.42 g/mol. Its IUPAC name is 4-(3-methyl-4-oxophthalazin-1-yl)-N-(oxolan-2-ylmethyl)benzamide.

Molecular Properties

Compound Name4-(3-methyl-4-oxophthalazin-1-yl)-N-(oxolan-2-ylmethyl)benzamide
PubChem CID2952201
Molecular FormulaC21H21N3O3
Molecular Weight363.42 g/mol
Exact Mass363.16
IUPAC Name4-(3-methyl-4-oxophthalazin-1-yl)-N-(oxolan-2-ylmethyl)benzamide
SMILESCn1nc(-c2ccc(C(=O)NCC3CCCO3)cc2)c2ccccc2c1=O
InChIInChI=1S/C21H21N3O3/c1-24-21(26)18-7-3-2-6-17(18)19(23-24)14-8-10-15(11-9-14)20(25)22-13-16-5-4-12-27-16/h2-3,6-11,16H,4-5,12-13H2,1H3,(H,22,25)
InChIKeyIXGAAIMIQGJJAI-UHFFFAOYSA-N
XLogP2.51
TPSA73.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.42
LogP ≤ 52.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-(3-methyl-4-oxophthalazin-1-yl)-N-(oxolan-2-ylmethyl)benzamide?
The IUPAC name of 4-(3-methyl-4-oxophthalazin-1-yl)-N-(oxolan-2-ylmethyl)benzamide (CID 2952201) is 4-(3-methyl-4-oxophthalazin-1-yl)-N-(oxolan-2-ylmethyl)benzamide.
What is the SMILES notation for 4-(3-methyl-4-oxophthalazin-1-yl)-N-(oxolan-2-ylmethyl)benzamide?
The canonical SMILES for 4-(3-methyl-4-oxophthalazin-1-yl)-N-(oxolan-2-ylmethyl)benzamide is Cn1nc(-c2ccc(C(=O)NCC3CCCO3)cc2)c2ccccc2c1=O.
What is the InChIKey of 4-(3-methyl-4-oxophthalazin-1-yl)-N-(oxolan-2-ylmethyl)benzamide?
The InChIKey is IXGAAIMIQGJJAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N3O3/c1-24-21(26)18-7-3-2-6-17(18)19(23-24)14-8-10-15(11-9-14)20(25)22-13-16-5-4-12-27-16/h2-3,6-11,16H,4-5,12-13H2,1H3,(H,22,25).
What are the key properties of 4-(3-methyl-4-oxophthalazin-1-yl)-N-(oxolan-2-ylmethyl)benzamide?
4-(3-methyl-4-oxophthalazin-1-yl)-N-(oxolan-2-ylmethyl)benzamide has a molecular weight of 363.42 g/mol, XLogP of 2.51, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-methyl-4-oxophthalazin-1-yl)-N-(oxolan-2-ylmethyl)benzamide is sourced from PubChem (CID 2952201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).