4-(3-methylbenzoyl)-3-morpholin-4-yl-2H-isoquinolin-1-one

C21H20N2O3 — CID 2142226

IUPAC4-(3-methylbenzoyl)-3-morpholin-4-yl-2H-isoquinolin-1-one
SMILESCc1cccc(C(=O)c2c(N3CCOCC3)[nH]c(=O)c3ccccc23)c1
InChIInChI=1S/C21H20N2O3/c1-14-5-4-6-15(13-14)19(24)18-16-7-2-3-8-17(16)21(25)22-20(18)23-9-11-26-12-10-23/h2-8,13H,9-12H2,1H3,(H,22,25)
InChIKeyMEXVCBODFYRQOC-UHFFFAOYSA-N
MW348.40 g/mol
LogP2.90
Rot. Bonds3

About 4-(3-methylbenzoyl)-3-morpholin-4-yl-2H-isoquinolin-1-one

4-(3-methylbenzoyl)-3-morpholin-4-yl-2H-isoquinolin-1-one (PubChem CID 2142226) has the molecular formula C21H20N2O3 and a molecular weight of 348.40 g/mol. Its IUPAC name is 4-(3-methylbenzoyl)-3-morpholin-4-yl-2H-isoquinolin-1-one.

Molecular Properties

Compound Name4-(3-methylbenzoyl)-3-morpholin-4-yl-2H-isoquinolin-1-one
PubChem CID2142226
Molecular FormulaC21H20N2O3
Molecular Weight348.40 g/mol
Exact Mass348.15
IUPAC Name4-(3-methylbenzoyl)-3-morpholin-4-yl-2H-isoquinolin-1-one
SMILESCc1cccc(C(=O)c2c(N3CCOCC3)[nH]c(=O)c3ccccc23)c1
InChIInChI=1S/C21H20N2O3/c1-14-5-4-6-15(13-14)19(24)18-16-7-2-3-8-17(16)21(25)22-20(18)23-9-11-26-12-10-23/h2-8,13H,9-12H2,1H3,(H,22,25)
InChIKeyMEXVCBODFYRQOC-UHFFFAOYSA-N
XLogP2.90
TPSA62.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.40
LogP ≤ 52.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-(3-methylbenzoyl)-3-morpholin-4-yl-2H-isoquinolin-1-one?
The IUPAC name of 4-(3-methylbenzoyl)-3-morpholin-4-yl-2H-isoquinolin-1-one (CID 2142226) is 4-(3-methylbenzoyl)-3-morpholin-4-yl-2H-isoquinolin-1-one.
What is the SMILES notation for 4-(3-methylbenzoyl)-3-morpholin-4-yl-2H-isoquinolin-1-one?
The canonical SMILES for 4-(3-methylbenzoyl)-3-morpholin-4-yl-2H-isoquinolin-1-one is Cc1cccc(C(=O)c2c(N3CCOCC3)[nH]c(=O)c3ccccc23)c1.
What is the InChIKey of 4-(3-methylbenzoyl)-3-morpholin-4-yl-2H-isoquinolin-1-one?
The InChIKey is MEXVCBODFYRQOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N2O3/c1-14-5-4-6-15(13-14)19(24)18-16-7-2-3-8-17(16)21(25)22-20(18)23-9-11-26-12-10-23/h2-8,13H,9-12H2,1H3,(H,22,25).
What are the key properties of 4-(3-methylbenzoyl)-3-morpholin-4-yl-2H-isoquinolin-1-one?
4-(3-methylbenzoyl)-3-morpholin-4-yl-2H-isoquinolin-1-one has a molecular weight of 348.40 g/mol, XLogP of 2.90, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-methylbenzoyl)-3-morpholin-4-yl-2H-isoquinolin-1-one is sourced from PubChem (CID 2142226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).