2-methyl-4-[4-methyl-3-(morpholin-4-ylmethyl)phenyl]phthalazin-1-one

C21H23N3O2 — CID 663051

IUPAC2-methyl-4-[4-methyl-3-(morpholin-4-ylmethyl)phenyl]phthalazin-1-one
SMILESCc1ccc(-c2nn(C)c(=O)c3ccccc23)cc1CN1CCOCC1
InChIInChI=1S/C21H23N3O2/c1-15-7-8-16(13-17(15)14-24-9-11-26-12-10-24)20-18-5-3-4-6-19(18)21(25)23(2)22-20/h3-8,13H,9-12,14H2,1-2H3
InChIKeyCCRNABSLEKHXMM-UHFFFAOYSA-N
MW349.43 g/mol
LogP2.74
Rot. Bonds3

About 2-methyl-4-[4-methyl-3-(morpholin-4-ylmethyl)phenyl]phthalazin-1-one

2-methyl-4-[4-methyl-3-(morpholin-4-ylmethyl)phenyl]phthalazin-1-one (PubChem CID 663051) has the molecular formula C21H23N3O2 and a molecular weight of 349.43 g/mol. Its IUPAC name is 2-methyl-4-[4-methyl-3-(morpholin-4-ylmethyl)phenyl]phthalazin-1-one.

Molecular Properties

Compound Name2-methyl-4-[4-methyl-3-(morpholin-4-ylmethyl)phenyl]phthalazin-1-one
PubChem CID663051
Molecular FormulaC21H23N3O2
Molecular Weight349.43 g/mol
Exact Mass349.18
IUPAC Name2-methyl-4-[4-methyl-3-(morpholin-4-ylmethyl)phenyl]phthalazin-1-one
SMILESCc1ccc(-c2nn(C)c(=O)c3ccccc23)cc1CN1CCOCC1
InChIInChI=1S/C21H23N3O2/c1-15-7-8-16(13-17(15)14-24-9-11-26-12-10-24)20-18-5-3-4-6-19(18)21(25)23(2)22-20/h3-8,13H,9-12,14H2,1-2H3
InChIKeyCCRNABSLEKHXMM-UHFFFAOYSA-N
XLogP2.74
TPSA47.36 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.43
LogP ≤ 52.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-4-[4-methyl-3-(morpholin-4-ylmethyl)phenyl]phthalazin-1-one?
The IUPAC name of 2-methyl-4-[4-methyl-3-(morpholin-4-ylmethyl)phenyl]phthalazin-1-one (CID 663051) is 2-methyl-4-[4-methyl-3-(morpholin-4-ylmethyl)phenyl]phthalazin-1-one.
What is the SMILES notation for 2-methyl-4-[4-methyl-3-(morpholin-4-ylmethyl)phenyl]phthalazin-1-one?
The canonical SMILES for 2-methyl-4-[4-methyl-3-(morpholin-4-ylmethyl)phenyl]phthalazin-1-one is Cc1ccc(-c2nn(C)c(=O)c3ccccc23)cc1CN1CCOCC1.
What is the InChIKey of 2-methyl-4-[4-methyl-3-(morpholin-4-ylmethyl)phenyl]phthalazin-1-one?
The InChIKey is CCRNABSLEKHXMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N3O2/c1-15-7-8-16(13-17(15)14-24-9-11-26-12-10-24)20-18-5-3-4-6-19(18)21(25)23(2)22-20/h3-8,13H,9-12,14H2,1-2H3.
What are the key properties of 2-methyl-4-[4-methyl-3-(morpholin-4-ylmethyl)phenyl]phthalazin-1-one?
2-methyl-4-[4-methyl-3-(morpholin-4-ylmethyl)phenyl]phthalazin-1-one has a molecular weight of 349.43 g/mol, XLogP of 2.74, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-4-[4-methyl-3-(morpholin-4-ylmethyl)phenyl]phthalazin-1-one is sourced from PubChem (CID 663051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).