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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Related Compounds

4-(1,1-Dimethylethyl)-N-(phenylmethyl)benzamide
CID 809338
N,N-diethyl-4-((3-fluorophenyl)(piperidin-4-ylidene)methyl)benzamide
CID 10570940
4-Tert-butyl-N-(2-phenylethyl)benzamide
CID 809340
N-(4-Methylbenzoyl)-4-benzylpiperidine
CID 1415427
2-Naphthalenyl-1-piperidinylmethanone
CID 593461
(4-Benzylpiperidin-1-yl)(2-fluorophenyl)methanone
CID 667749
N-methyl-N-(2-{1-[(2-methylphenyl)methyl]piperidin-4-yl}ethyl)benzamide hydrochloride
CID 14553615
4-benzoyl-N,N-diethylbenzamide
CID 755990
N,N-dibenzyl-2,6-difluorobenzamide
CID 2321718
N-cyclohexyl-N-methyl-4-phenylbenzamide
CID 1226772
[1-(4-Methylbenzoyl)piperidin-4-yl]-(2,4,6-trimethylphenyl)methanone
CID 2741902
2-(2-Methylbenzoyl)-1,2,3,4-tetrahydroisoquinoline
CID 576973

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).