1-benzyl-3-(7-chloro-3,3-dimethyl-1,4-dihydroisochromen-1-yl)pyridin-2-one

C23H22ClNO2 — CID 56986577

IUPAC1-benzyl-3-(7-chloro-3,3-dimethyl-1,4-dihydroisochromen-1-yl)pyridin-2-one
SMILESCC1(C)Cc2ccc(Cl)cc2C(c2cccn(Cc3ccccc3)c2=O)O1
InChIInChI=1S/C23H22ClNO2/c1-23(2)14-17-10-11-18(24)13-20(17)21(27-23)19-9-6-12-25(22(19)26)15-16-7-4-3-5-8-16/h3-13,21H,14-15H2,1-2H3
InChIKeyHYFLAIBYQWTAMW-UHFFFAOYSA-N
MW379.89 g/mol
LogP4.99
Rot. Bonds3

About 1-benzyl-3-(7-chloro-3,3-dimethyl-1,4-dihydroisochromen-1-yl)pyridin-2-one

1-benzyl-3-(7-chloro-3,3-dimethyl-1,4-dihydroisochromen-1-yl)pyridin-2-one (PubChem CID 56986577) has the molecular formula C23H22ClNO2 and a molecular weight of 379.89 g/mol. Its IUPAC name is 1-benzyl-3-(7-chloro-3,3-dimethyl-1,4-dihydroisochromen-1-yl)pyridin-2-one.

Molecular Properties

Compound Name1-benzyl-3-(7-chloro-3,3-dimethyl-1,4-dihydroisochromen-1-yl)pyridin-2-one
PubChem CID56986577
Molecular FormulaC23H22ClNO2
Molecular Weight379.89 g/mol
Exact Mass379.13
IUPAC Name1-benzyl-3-(7-chloro-3,3-dimethyl-1,4-dihydroisochromen-1-yl)pyridin-2-one
SMILESCC1(C)Cc2ccc(Cl)cc2C(c2cccn(Cc3ccccc3)c2=O)O1
InChIInChI=1S/C23H22ClNO2/c1-23(2)14-17-10-11-18(24)13-20(17)21(27-23)19-9-6-12-25(22(19)26)15-16-7-4-3-5-8-16/h3-13,21H,14-15H2,1-2H3
InChIKeyHYFLAIBYQWTAMW-UHFFFAOYSA-N
XLogP4.99
TPSA31.23 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.89
LogP ≤ 54.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-benzyl-3-(7-chloro-3,3-dimethyl-1,4-dihydroisochromen-1-yl)pyridin-2-one?
The IUPAC name of 1-benzyl-3-(7-chloro-3,3-dimethyl-1,4-dihydroisochromen-1-yl)pyridin-2-one (CID 56986577) is 1-benzyl-3-(7-chloro-3,3-dimethyl-1,4-dihydroisochromen-1-yl)pyridin-2-one.
What is the SMILES notation for 1-benzyl-3-(7-chloro-3,3-dimethyl-1,4-dihydroisochromen-1-yl)pyridin-2-one?
The canonical SMILES for 1-benzyl-3-(7-chloro-3,3-dimethyl-1,4-dihydroisochromen-1-yl)pyridin-2-one is CC1(C)Cc2ccc(Cl)cc2C(c2cccn(Cc3ccccc3)c2=O)O1.
What is the InChIKey of 1-benzyl-3-(7-chloro-3,3-dimethyl-1,4-dihydroisochromen-1-yl)pyridin-2-one?
The InChIKey is HYFLAIBYQWTAMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22ClNO2/c1-23(2)14-17-10-11-18(24)13-20(17)21(27-23)19-9-6-12-25(22(19)26)15-16-7-4-3-5-8-16/h3-13,21H,14-15H2,1-2H3.
What are the key properties of 1-benzyl-3-(7-chloro-3,3-dimethyl-1,4-dihydroisochromen-1-yl)pyridin-2-one?
1-benzyl-3-(7-chloro-3,3-dimethyl-1,4-dihydroisochromen-1-yl)pyridin-2-one has a molecular weight of 379.89 g/mol, XLogP of 4.99, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-3-(7-chloro-3,3-dimethyl-1,4-dihydroisochromen-1-yl)pyridin-2-one is sourced from PubChem (CID 56986577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).