6-[4-(5-oxopyrrolidin-2-yl)phenyl]-3,4-dihydro-2H-isoquinolin-1-one

C19H18N2O2 — CID 167968055

IUPAC6-[4-(5-oxopyrrolidin-2-yl)phenyl]-3,4-dihydro-2H-isoquinolin-1-one
SMILESO=C1CCC(c2ccc(-c3ccc4c(c3)CCNC4=O)cc2)N1
InChIInChI=1S/C19H18N2O2/c22-18-8-7-17(21-18)13-3-1-12(2-4-13)14-5-6-16-15(11-14)9-10-20-19(16)23/h1-6,11,17H,7-10H2,(H,20,23)(H,21,22)
InChIKeyZUBLVVCCHXYTBW-UHFFFAOYSA-N
MW306.37 g/mol
LogP2.59
Rot. Bonds2

About 6-[4-(5-oxopyrrolidin-2-yl)phenyl]-3,4-dihydro-2H-isoquinolin-1-one

6-[4-(5-oxopyrrolidin-2-yl)phenyl]-3,4-dihydro-2H-isoquinolin-1-one (PubChem CID 167968055) has the molecular formula C19H18N2O2 and a molecular weight of 306.37 g/mol. Its IUPAC name is 6-[4-(5-oxopyrrolidin-2-yl)phenyl]-3,4-dihydro-2H-isoquinolin-1-one.

Molecular Properties

Compound Name6-[4-(5-oxopyrrolidin-2-yl)phenyl]-3,4-dihydro-2H-isoquinolin-1-one
PubChem CID167968055
Molecular FormulaC19H18N2O2
Molecular Weight306.37 g/mol
Exact Mass306.14
IUPAC Name6-[4-(5-oxopyrrolidin-2-yl)phenyl]-3,4-dihydro-2H-isoquinolin-1-one
SMILESO=C1CCC(c2ccc(-c3ccc4c(c3)CCNC4=O)cc2)N1
InChIInChI=1S/C19H18N2O2/c22-18-8-7-17(21-18)13-3-1-12(2-4-13)14-5-6-16-15(11-14)9-10-20-19(16)23/h1-6,11,17H,7-10H2,(H,20,23)(H,21,22)
InChIKeyZUBLVVCCHXYTBW-UHFFFAOYSA-N
XLogP2.59
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.37
LogP ≤ 52.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 6-[4-(5-oxopyrrolidin-2-yl)phenyl]-3,4-dihydro-2H-isoquinolin-1-one?
The IUPAC name of 6-[4-(5-oxopyrrolidin-2-yl)phenyl]-3,4-dihydro-2H-isoquinolin-1-one (CID 167968055) is 6-[4-(5-oxopyrrolidin-2-yl)phenyl]-3,4-dihydro-2H-isoquinolin-1-one.
What is the SMILES notation for 6-[4-(5-oxopyrrolidin-2-yl)phenyl]-3,4-dihydro-2H-isoquinolin-1-one?
The canonical SMILES for 6-[4-(5-oxopyrrolidin-2-yl)phenyl]-3,4-dihydro-2H-isoquinolin-1-one is O=C1CCC(c2ccc(-c3ccc4c(c3)CCNC4=O)cc2)N1.
What is the InChIKey of 6-[4-(5-oxopyrrolidin-2-yl)phenyl]-3,4-dihydro-2H-isoquinolin-1-one?
The InChIKey is ZUBLVVCCHXYTBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18N2O2/c22-18-8-7-17(21-18)13-3-1-12(2-4-13)14-5-6-16-15(11-14)9-10-20-19(16)23/h1-6,11,17H,7-10H2,(H,20,23)(H,21,22).
What are the key properties of 6-[4-(5-oxopyrrolidin-2-yl)phenyl]-3,4-dihydro-2H-isoquinolin-1-one?
6-[4-(5-oxopyrrolidin-2-yl)phenyl]-3,4-dihydro-2H-isoquinolin-1-one has a molecular weight of 306.37 g/mol, XLogP of 2.59, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[4-(5-oxopyrrolidin-2-yl)phenyl]-3,4-dihydro-2H-isoquinolin-1-one is sourced from PubChem (CID 167968055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).