4-(cyclopropanecarbonyl)-7-methyl-2-[(3-methyl-1,2-oxazol-5-yl)methyl]isoquinolin-1-one

C19H18N2O3 — CID 134169668

IUPAC4-(cyclopropanecarbonyl)-7-methyl-2-[(3-methyl-1,2-oxazol-5-yl)methyl]isoquinolin-1-one
SMILESCc1ccc2c(C(=O)C3CC3)cn(Cc3cc(C)no3)c(=O)c2c1
InChIInChI=1S/C19H18N2O3/c1-11-3-6-15-16(7-11)19(23)21(9-14-8-12(2)20-24-14)10-17(15)18(22)13-4-5-13/h3,6-8,10,13H,4-5,9H2,1-2H3
InChIKeyGTJISTCAJWIESX-UHFFFAOYSA-N
MW322.36 g/mol
LogP3.25
Rot. Bonds4

About 4-(cyclopropanecarbonyl)-7-methyl-2-[(3-methyl-1,2-oxazol-5-yl)methyl]isoquinolin-1-one

4-(cyclopropanecarbonyl)-7-methyl-2-[(3-methyl-1,2-oxazol-5-yl)methyl]isoquinolin-1-one (PubChem CID 134169668) has the molecular formula C19H18N2O3 and a molecular weight of 322.36 g/mol. Its IUPAC name is 4-(cyclopropanecarbonyl)-7-methyl-2-[(3-methyl-1,2-oxazol-5-yl)methyl]isoquinolin-1-one.

Molecular Properties

Compound Name4-(cyclopropanecarbonyl)-7-methyl-2-[(3-methyl-1,2-oxazol-5-yl)methyl]isoquinolin-1-one
PubChem CID134169668
Molecular FormulaC19H18N2O3
Molecular Weight322.36 g/mol
Exact Mass322.13
IUPAC Name4-(cyclopropanecarbonyl)-7-methyl-2-[(3-methyl-1,2-oxazol-5-yl)methyl]isoquinolin-1-one
SMILESCc1ccc2c(C(=O)C3CC3)cn(Cc3cc(C)no3)c(=O)c2c1
InChIInChI=1S/C19H18N2O3/c1-11-3-6-15-16(7-11)19(23)21(9-14-8-12(2)20-24-14)10-17(15)18(22)13-4-5-13/h3,6-8,10,13H,4-5,9H2,1-2H3
InChIKeyGTJISTCAJWIESX-UHFFFAOYSA-N
XLogP3.25
TPSA65.10 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.36
LogP ≤ 53.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-(cyclopropanecarbonyl)-7-methyl-2-[(3-methyl-1,2-oxazol-5-yl)methyl]isoquinolin-1-one?
The IUPAC name of 4-(cyclopropanecarbonyl)-7-methyl-2-[(3-methyl-1,2-oxazol-5-yl)methyl]isoquinolin-1-one (CID 134169668) is 4-(cyclopropanecarbonyl)-7-methyl-2-[(3-methyl-1,2-oxazol-5-yl)methyl]isoquinolin-1-one.
What is the SMILES notation for 4-(cyclopropanecarbonyl)-7-methyl-2-[(3-methyl-1,2-oxazol-5-yl)methyl]isoquinolin-1-one?
The canonical SMILES for 4-(cyclopropanecarbonyl)-7-methyl-2-[(3-methyl-1,2-oxazol-5-yl)methyl]isoquinolin-1-one is Cc1ccc2c(C(=O)C3CC3)cn(Cc3cc(C)no3)c(=O)c2c1.
What is the InChIKey of 4-(cyclopropanecarbonyl)-7-methyl-2-[(3-methyl-1,2-oxazol-5-yl)methyl]isoquinolin-1-one?
The InChIKey is GTJISTCAJWIESX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18N2O3/c1-11-3-6-15-16(7-11)19(23)21(9-14-8-12(2)20-24-14)10-17(15)18(22)13-4-5-13/h3,6-8,10,13H,4-5,9H2,1-2H3.
What are the key properties of 4-(cyclopropanecarbonyl)-7-methyl-2-[(3-methyl-1,2-oxazol-5-yl)methyl]isoquinolin-1-one?
4-(cyclopropanecarbonyl)-7-methyl-2-[(3-methyl-1,2-oxazol-5-yl)methyl]isoquinolin-1-one has a molecular weight of 322.36 g/mol, XLogP of 3.25, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(cyclopropanecarbonyl)-7-methyl-2-[(3-methyl-1,2-oxazol-5-yl)methyl]isoquinolin-1-one is sourced from PubChem (CID 134169668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).