8-chloro-7-(1,1-difluoropropan-2-yloxy)-2-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-3,4-dihydroisoquinolin-1-one

C20H21ClF2N2O3 — CID 90233893

IUPAC8-chloro-7-(1,1-difluoropropan-2-yloxy)-2-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-3,4-dihydroisoquinolin-1-one
SMILESCc1cc(C)c(CN2CCc3ccc(OC(C)C(F)F)c(Cl)c3C2=O)c(=O)[nH]1
InChIInChI=1S/C20H21ClF2N2O3/c1-10-8-11(2)24-19(26)14(10)9-25-7-6-13-4-5-15(28-12(3)18(22)23)17(21)16(13)20(25)27/h4-5,8,12,18H,6-7,9H2,1-3H3,(H,24,26)
InChIKeyCCSZVXZMRMPTRA-UHFFFAOYSA-N
MW410.85 g/mol
LogP3.88
Rot. Bonds5

About 8-chloro-7-(1,1-difluoropropan-2-yloxy)-2-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-3,4-dihydroisoquinolin-1-one

8-chloro-7-(1,1-difluoropropan-2-yloxy)-2-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-3,4-dihydroisoquinolin-1-one (PubChem CID 90233893) has the molecular formula C20H21ClF2N2O3 and a molecular weight of 410.85 g/mol. Its IUPAC name is 8-chloro-7-(1,1-difluoropropan-2-yloxy)-2-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-3,4-dihydroisoquinolin-1-one.

Molecular Properties

Compound Name8-chloro-7-(1,1-difluoropropan-2-yloxy)-2-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-3,4-dihydroisoquinolin-1-one
PubChem CID90233893
Molecular FormulaC20H21ClF2N2O3
Molecular Weight410.85 g/mol
Exact Mass410.12
IUPAC Name8-chloro-7-(1,1-difluoropropan-2-yloxy)-2-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-3,4-dihydroisoquinolin-1-one
SMILESCc1cc(C)c(CN2CCc3ccc(OC(C)C(F)F)c(Cl)c3C2=O)c(=O)[nH]1
InChIInChI=1S/C20H21ClF2N2O3/c1-10-8-11(2)24-19(26)14(10)9-25-7-6-13-4-5-15(28-12(3)18(22)23)17(21)16(13)20(25)27/h4-5,8,12,18H,6-7,9H2,1-3H3,(H,24,26)
InChIKeyCCSZVXZMRMPTRA-UHFFFAOYSA-N
XLogP3.88
TPSA62.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.85
LogP ≤ 53.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 8-chloro-7-(1,1-difluoropropan-2-yloxy)-2-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-3,4-dihydroisoquinolin-1-one?
The IUPAC name of 8-chloro-7-(1,1-difluoropropan-2-yloxy)-2-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-3,4-dihydroisoquinolin-1-one (CID 90233893) is 8-chloro-7-(1,1-difluoropropan-2-yloxy)-2-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-3,4-dihydroisoquinolin-1-one.
What is the SMILES notation for 8-chloro-7-(1,1-difluoropropan-2-yloxy)-2-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-3,4-dihydroisoquinolin-1-one?
The canonical SMILES for 8-chloro-7-(1,1-difluoropropan-2-yloxy)-2-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-3,4-dihydroisoquinolin-1-one is Cc1cc(C)c(CN2CCc3ccc(OC(C)C(F)F)c(Cl)c3C2=O)c(=O)[nH]1.
What is the InChIKey of 8-chloro-7-(1,1-difluoropropan-2-yloxy)-2-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-3,4-dihydroisoquinolin-1-one?
The InChIKey is CCSZVXZMRMPTRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21ClF2N2O3/c1-10-8-11(2)24-19(26)14(10)9-25-7-6-13-4-5-15(28-12(3)18(22)23)17(21)16(13)20(25)27/h4-5,8,12,18H,6-7,9H2,1-3H3,(H,24,26).
What are the key properties of 8-chloro-7-(1,1-difluoropropan-2-yloxy)-2-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-3,4-dihydroisoquinolin-1-one?
8-chloro-7-(1,1-difluoropropan-2-yloxy)-2-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-3,4-dihydroisoquinolin-1-one has a molecular weight of 410.85 g/mol, XLogP of 3.88, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 8-chloro-7-(1,1-difluoropropan-2-yloxy)-2-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-3,4-dihydroisoquinolin-1-one is sourced from PubChem (CID 90233893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).