2-[(2-butoxy-4,6-dimethyl-3-pyridinyl)methyl]-8-chloro-4,4-difluoro-7-methoxy-3H-isoquinolin-1-one

C22H25ClF2N2O3 — CID 90246998

IUPAC2-[(2-butoxy-4,6-dimethyl-3-pyridinyl)methyl]-8-chloro-4,4-difluoro-7-methoxy-3H-isoquinolin-1-one
SMILESCCCCOc1nc(C)cc(C)c1CN1CC(F)(F)c2ccc(OC)c(Cl)c2C1=O
InChIInChI=1S/C22H25ClF2N2O3/c1-5-6-9-30-20-15(13(2)10-14(3)26-20)11-27-12-22(24,25)16-7-8-17(29-4)19(23)18(16)21(27)28/h7-8,10H,5-6,9,11-12H2,1-4H3
InChIKeyFKQGIMMJPDGHOF-UHFFFAOYSA-N
MW438.90 g/mol
LogP5.29
Rot. Bonds7

About 2-[(2-butoxy-4,6-dimethyl-3-pyridinyl)methyl]-8-chloro-4,4-difluoro-7-methoxy-3H-isoquinolin-1-one

2-[(2-butoxy-4,6-dimethyl-3-pyridinyl)methyl]-8-chloro-4,4-difluoro-7-methoxy-3H-isoquinolin-1-one (PubChem CID 90246998) has the molecular formula C22H25ClF2N2O3 and a molecular weight of 438.90 g/mol. Its IUPAC name is 2-[(2-butoxy-4,6-dimethyl-3-pyridinyl)methyl]-8-chloro-4,4-difluoro-7-methoxy-3H-isoquinolin-1-one.

Molecular Properties

Compound Name2-[(2-butoxy-4,6-dimethyl-3-pyridinyl)methyl]-8-chloro-4,4-difluoro-7-methoxy-3H-isoquinolin-1-one
PubChem CID90246998
Molecular FormulaC22H25ClF2N2O3
Molecular Weight438.90 g/mol
Exact Mass438.15
IUPAC Name2-[(2-butoxy-4,6-dimethyl-3-pyridinyl)methyl]-8-chloro-4,4-difluoro-7-methoxy-3H-isoquinolin-1-one
SMILESCCCCOc1nc(C)cc(C)c1CN1CC(F)(F)c2ccc(OC)c(Cl)c2C1=O
InChIInChI=1S/C22H25ClF2N2O3/c1-5-6-9-30-20-15(13(2)10-14(3)26-20)11-27-12-22(24,25)16-7-8-17(29-4)19(23)18(16)21(27)28/h7-8,10H,5-6,9,11-12H2,1-4H3
InChIKeyFKQGIMMJPDGHOF-UHFFFAOYSA-N
XLogP5.29
TPSA51.66 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500438.90
LogP ≤ 55.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[(2-butoxy-4,6-dimethyl-3-pyridinyl)methyl]-8-chloro-4,4-difluoro-7-methoxy-3H-isoquinolin-1-one?
The IUPAC name of 2-[(2-butoxy-4,6-dimethyl-3-pyridinyl)methyl]-8-chloro-4,4-difluoro-7-methoxy-3H-isoquinolin-1-one (CID 90246998) is 2-[(2-butoxy-4,6-dimethyl-3-pyridinyl)methyl]-8-chloro-4,4-difluoro-7-methoxy-3H-isoquinolin-1-one.
What is the SMILES notation for 2-[(2-butoxy-4,6-dimethyl-3-pyridinyl)methyl]-8-chloro-4,4-difluoro-7-methoxy-3H-isoquinolin-1-one?
The canonical SMILES for 2-[(2-butoxy-4,6-dimethyl-3-pyridinyl)methyl]-8-chloro-4,4-difluoro-7-methoxy-3H-isoquinolin-1-one is CCCCOc1nc(C)cc(C)c1CN1CC(F)(F)c2ccc(OC)c(Cl)c2C1=O.
What is the InChIKey of 2-[(2-butoxy-4,6-dimethyl-3-pyridinyl)methyl]-8-chloro-4,4-difluoro-7-methoxy-3H-isoquinolin-1-one?
The InChIKey is FKQGIMMJPDGHOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25ClF2N2O3/c1-5-6-9-30-20-15(13(2)10-14(3)26-20)11-27-12-22(24,25)16-7-8-17(29-4)19(23)18(16)21(27)28/h7-8,10H,5-6,9,11-12H2,1-4H3.
What are the key properties of 2-[(2-butoxy-4,6-dimethyl-3-pyridinyl)methyl]-8-chloro-4,4-difluoro-7-methoxy-3H-isoquinolin-1-one?
2-[(2-butoxy-4,6-dimethyl-3-pyridinyl)methyl]-8-chloro-4,4-difluoro-7-methoxy-3H-isoquinolin-1-one has a molecular weight of 438.90 g/mol, XLogP of 5.29, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-butoxy-4,6-dimethyl-3-pyridinyl)methyl]-8-chloro-4,4-difluoro-7-methoxy-3H-isoquinolin-1-one is sourced from PubChem (CID 90246998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).