2-butyl-4-(4-tert-butyl-3,5-difluorophenyl)isoquinolin-1-one

C23H25F2NO — CID 167653033

IUPAC2-butyl-4-(4-tert-butyl-3,5-difluorophenyl)isoquinolin-1-one
SMILESCCCCn1cc(-c2cc(F)c(C(C)(C)C)c(F)c2)c2ccccc2c1=O
InChIInChI=1S/C23H25F2NO/c1-5-6-11-26-14-18(16-9-7-8-10-17(16)22(26)27)15-12-19(24)21(20(25)13-15)23(2,3)4/h7-10,12-14H,5-6,11H2,1-4H3
InChIKeyWAFFXVIZDWRGAC-UHFFFAOYSA-N
MW369.46 g/mol
LogP6.04
Rot. Bonds4

About 2-butyl-4-(4-tert-butyl-3,5-difluorophenyl)isoquinolin-1-one

2-butyl-4-(4-tert-butyl-3,5-difluorophenyl)isoquinolin-1-one (PubChem CID 167653033) has the molecular formula C23H25F2NO and a molecular weight of 369.46 g/mol. Its IUPAC name is 2-butyl-4-(4-tert-butyl-3,5-difluorophenyl)isoquinolin-1-one.

Molecular Properties

Compound Name2-butyl-4-(4-tert-butyl-3,5-difluorophenyl)isoquinolin-1-one
PubChem CID167653033
Molecular FormulaC23H25F2NO
Molecular Weight369.46 g/mol
Exact Mass369.19
IUPAC Name2-butyl-4-(4-tert-butyl-3,5-difluorophenyl)isoquinolin-1-one
SMILESCCCCn1cc(-c2cc(F)c(C(C)(C)C)c(F)c2)c2ccccc2c1=O
InChIInChI=1S/C23H25F2NO/c1-5-6-11-26-14-18(16-9-7-8-10-17(16)22(26)27)15-12-19(24)21(20(25)13-15)23(2,3)4/h7-10,12-14H,5-6,11H2,1-4H3
InChIKeyWAFFXVIZDWRGAC-UHFFFAOYSA-N
XLogP6.04
TPSA22.00 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500369.46
LogP ≤ 56.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-butyl-4-(4-tert-butyl-3,5-difluorophenyl)isoquinolin-1-one?
The IUPAC name of 2-butyl-4-(4-tert-butyl-3,5-difluorophenyl)isoquinolin-1-one (CID 167653033) is 2-butyl-4-(4-tert-butyl-3,5-difluorophenyl)isoquinolin-1-one.
What is the SMILES notation for 2-butyl-4-(4-tert-butyl-3,5-difluorophenyl)isoquinolin-1-one?
The canonical SMILES for 2-butyl-4-(4-tert-butyl-3,5-difluorophenyl)isoquinolin-1-one is CCCCn1cc(-c2cc(F)c(C(C)(C)C)c(F)c2)c2ccccc2c1=O.
What is the InChIKey of 2-butyl-4-(4-tert-butyl-3,5-difluorophenyl)isoquinolin-1-one?
The InChIKey is WAFFXVIZDWRGAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25F2NO/c1-5-6-11-26-14-18(16-9-7-8-10-17(16)22(26)27)15-12-19(24)21(20(25)13-15)23(2,3)4/h7-10,12-14H,5-6,11H2,1-4H3.
What are the key properties of 2-butyl-4-(4-tert-butyl-3,5-difluorophenyl)isoquinolin-1-one?
2-butyl-4-(4-tert-butyl-3,5-difluorophenyl)isoquinolin-1-one has a molecular weight of 369.46 g/mol, XLogP of 6.04, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-butyl-4-(4-tert-butyl-3,5-difluorophenyl)isoquinolin-1-one is sourced from PubChem (CID 167653033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).