4-tert-butyl-N-(1-oxo-3,4-dihydro-2H-isoquinolin-7-yl)benzamide

C20H22N2O2 — CID 90524768

IUPAC4-tert-butyl-N-(1-oxo-3,4-dihydro-2H-isoquinolin-7-yl)benzamide
SMILESCC(C)(C)c1ccc(C(=O)Nc2ccc3c(c2)C(=O)NCC3)cc1
InChIInChI=1S/C20H22N2O2/c1-20(2,3)15-7-4-14(5-8-15)18(23)22-16-9-6-13-10-11-21-19(24)17(13)12-16/h4-9,12H,10-11H2,1-3H3,(H,21,24)(H,22,23)
InChIKeyQZIHIMXGMDOBGT-UHFFFAOYSA-N
MW322.41 g/mol
LogP3.52
Rot. Bonds2

About 4-tert-butyl-N-(1-oxo-3,4-dihydro-2H-isoquinolin-7-yl)benzamide

4-tert-butyl-N-(1-oxo-3,4-dihydro-2H-isoquinolin-7-yl)benzamide (PubChem CID 90524768) has the molecular formula C20H22N2O2 and a molecular weight of 322.41 g/mol. Its IUPAC name is 4-tert-butyl-N-(1-oxo-3,4-dihydro-2H-isoquinolin-7-yl)benzamide.

Molecular Properties

Compound Name4-tert-butyl-N-(1-oxo-3,4-dihydro-2H-isoquinolin-7-yl)benzamide
PubChem CID90524768
Molecular FormulaC20H22N2O2
Molecular Weight322.41 g/mol
Exact Mass322.17
IUPAC Name4-tert-butyl-N-(1-oxo-3,4-dihydro-2H-isoquinolin-7-yl)benzamide
SMILESCC(C)(C)c1ccc(C(=O)Nc2ccc3c(c2)C(=O)NCC3)cc1
InChIInChI=1S/C20H22N2O2/c1-20(2,3)15-7-4-14(5-8-15)18(23)22-16-9-6-13-10-11-21-19(24)17(13)12-16/h4-9,12H,10-11H2,1-3H3,(H,21,24)(H,22,23)
InChIKeyQZIHIMXGMDOBGT-UHFFFAOYSA-N
XLogP3.52
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.41
LogP ≤ 53.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

methyl 4-[(1-oxo-3,4-dihydro-2H-isoquinolin-7-yl)carbamoyl]benzoate
CID 56764988
3,4-dimethoxy-N-(1-oxo-3,4-dihydro-2H-isoquinolin-7-yl)benzamide
CID 90524781
N-(1-oxo-3,4-dihydro-2H-isoquinolin-7-yl)thiophene-3-carboxamide
CID 56764977
5-bromo-N-(1-oxo-3,4-dihydro-2H-isoquinolin-7-yl)furan-2-carboxamide
CID 90524797
2-methylsulfanyl-N-(1-oxo-3,4-dihydro-2H-isoquinolin-7-yl)benzamide
CID 56764986
2-ethyl-N-(1-oxo-3,4-dihydro-2H-isoquinolin-7-yl)butanamide
CID 90524707
N-(1-oxo-3,4-dihydro-2H-isoquinolin-7-yl)-2,2-diphenylacetamide
CID 56764999
4-tert-butyl-N-(6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-yl)benzamide
CID 140896281
1-(1-oxo-3,4-dihydro-2H-isoquinolin-7-yl)-3-[3-(trifluoromethyl)phenyl]urea
CID 90524961
N-(1-oxo-3,4-dihydro-2H-isoquinolin-7-yl)cyclopentanecarboxamide
CID 56764976
N-(1-oxo-3,4-dihydro-2H-isoquinolin-7-yl)-2-propylpentanamide
CID 90524726
1-oxo-N-(1-oxo-3,4-dihydro-2H-isoquinolin-7-yl)-3-phenyl-3,4-dihydroisochromene-6-carboxamide
CID 166187306

Frequently Asked Questions

What is the IUPAC name of 4-tert-butyl-N-(1-oxo-3,4-dihydro-2H-isoquinolin-7-yl)benzamide?
The IUPAC name of 4-tert-butyl-N-(1-oxo-3,4-dihydro-2H-isoquinolin-7-yl)benzamide (CID 90524768) is 4-tert-butyl-N-(1-oxo-3,4-dihydro-2H-isoquinolin-7-yl)benzamide.
What is the SMILES notation for 4-tert-butyl-N-(1-oxo-3,4-dihydro-2H-isoquinolin-7-yl)benzamide?
The canonical SMILES for 4-tert-butyl-N-(1-oxo-3,4-dihydro-2H-isoquinolin-7-yl)benzamide is CC(C)(C)c1ccc(C(=O)Nc2ccc3c(c2)C(=O)NCC3)cc1.
What is the InChIKey of 4-tert-butyl-N-(1-oxo-3,4-dihydro-2H-isoquinolin-7-yl)benzamide?
The InChIKey is QZIHIMXGMDOBGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N2O2/c1-20(2,3)15-7-4-14(5-8-15)18(23)22-16-9-6-13-10-11-21-19(24)17(13)12-16/h4-9,12H,10-11H2,1-3H3,(H,21,24)(H,22,23).
What are the key properties of 4-tert-butyl-N-(1-oxo-3,4-dihydro-2H-isoquinolin-7-yl)benzamide?
4-tert-butyl-N-(1-oxo-3,4-dihydro-2H-isoquinolin-7-yl)benzamide has a molecular weight of 322.41 g/mol, XLogP of 3.52, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-tert-butyl-N-(1-oxo-3,4-dihydro-2H-isoquinolin-7-yl)benzamide is sourced from PubChem (CID 90524768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).