N-[2-chloro-4-(7-fluoro-3,4-dihydro-1H-isoquinolin-2-yl)-6-methylphenyl]-3,3-dimethylbutanamide

C22H26ClFN2O — CID 24937204

IUPACN-[2-chloro-4-(7-fluoro-3,4-dihydro-1H-isoquinolin-2-yl)-6-methylphenyl]-3,3-dimethylbutanamide
SMILESCc1cc(N2CCc3ccc(F)cc3C2)cc(Cl)c1NC(=O)CC(C)(C)C
InChIInChI=1S/C22H26ClFN2O/c1-14-9-18(11-19(23)21(14)25-20(27)12-22(2,3)4)26-8-7-15-5-6-17(24)10-16(15)13-26/h5-6,9-11H,7-8,12-13H2,1-4H3,(H,25,27)
InChIKeyBZACFVHATUEBMX-UHFFFAOYSA-N
MW388.91 g/mol
LogP5.72
Rot. Bonds3

About N-[2-chloro-4-(7-fluoro-3,4-dihydro-1H-isoquinolin-2-yl)-6-methylphenyl]-3,3-dimethylbutanamide

N-[2-chloro-4-(7-fluoro-3,4-dihydro-1H-isoquinolin-2-yl)-6-methylphenyl]-3,3-dimethylbutanamide (PubChem CID 24937204) has the molecular formula C22H26ClFN2O and a molecular weight of 388.91 g/mol. Its IUPAC name is N-[2-chloro-4-(7-fluoro-3,4-dihydro-1H-isoquinolin-2-yl)-6-methylphenyl]-3,3-dimethylbutanamide.

Molecular Properties

Compound NameN-[2-chloro-4-(7-fluoro-3,4-dihydro-1H-isoquinolin-2-yl)-6-methylphenyl]-3,3-dimethylbutanamide
PubChem CID24937204
Molecular FormulaC22H26ClFN2O
Molecular Weight388.91 g/mol
Exact Mass388.17
IUPAC NameN-[2-chloro-4-(7-fluoro-3,4-dihydro-1H-isoquinolin-2-yl)-6-methylphenyl]-3,3-dimethylbutanamide
SMILESCc1cc(N2CCc3ccc(F)cc3C2)cc(Cl)c1NC(=O)CC(C)(C)C
InChIInChI=1S/C22H26ClFN2O/c1-14-9-18(11-19(23)21(14)25-20(27)12-22(2,3)4)26-8-7-15-5-6-17(24)10-16(15)13-26/h5-6,9-11H,7-8,12-13H2,1-4H3,(H,25,27)
InChIKeyBZACFVHATUEBMX-UHFFFAOYSA-N
XLogP5.72
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500388.91
LogP ≤ 55.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze N-[2-chloro-4-(7-fluoro-3,4-dihydro-1H-isoquinolin-2-yl)-6-methylphenyl]-3,3-dimethylbutanamide with MolForge

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Related Compounds

N-[2-chloro-4-(7-fluoro-3,4-dihydro-1H-isoquinolin-2-yl)-6-(trifluoromethyl)phenyl]-3,3-dimethylbutanamide;N-[4-(7-fluoro-3,4-dihydro-1H-isoquinolin-2-yl)-2,6-dimethylphenyl]-3,3-dimethylbutanamide
CID 89483270
N-[4-(6-fluoro-3,4-dihydro-1H-isoquinolin-2-yl)-2,6-bis(trihydroxymethyl)phenyl]-3,3-dimethylbutanamide
CID 176950568
N-[2,6-dimethyl-4-(6-methyl-3,4-dihydro-1H-isoquinolin-2-yl)phenyl]-3,3-dimethylbutanamide
CID 58097328
CID 176950572
CID 176950572
N-[2,6-dimethyl-4-[6-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]phenyl]-3,3-dimethylbutanamide
CID 24937078
N-[4-(7,8-difluoro-1,3,4,5-tetrahydro-2-benzazepin-2-yl)-2,6-dimethylphenyl]-3,3-dimethylbutanamide
CID 167440599
N-[4-(7-fluoro-1,3-dihydro-2-benzazepin-2-yl)-2,6-dimethylphenyl]-3,3-dimethylbutanamide
CID 167440588
N-[4-(4,4-dideuterio-6-fluoro-1,3-dihydroisoquinolin-2-yl)-2-ethylsulfanyl-6-methylphenyl]-3,3-dimethylbutanamide
CID 168966964
2-(1-fluorocyclopropyl)-N-[4-(6-fluoro-3,4-dihydro-1H-isoquinolin-2-yl)-2,6-dimethylphenyl]acetamide
CID 176738439
CID 176950560
CID 176950560
N-[4-(2-fluoro-4,6,7,8-tetrahydrothieno[3,2-c]azepin-5-yl)-2,6-dimethylphenyl]-3,3-dimethylbutanamide
CID 147695605
N-[2,6-dichloro-4-(6-fluoro-3,4-dihydro-1H-isoquinolin-2-yl)phenyl]-2-(3,3-difluorocyclobutyl)acetamide
CID 176738379

Frequently Asked Questions

What is the IUPAC name of N-[2-chloro-4-(7-fluoro-3,4-dihydro-1H-isoquinolin-2-yl)-6-methylphenyl]-3,3-dimethylbutanamide?
The IUPAC name of N-[2-chloro-4-(7-fluoro-3,4-dihydro-1H-isoquinolin-2-yl)-6-methylphenyl]-3,3-dimethylbutanamide (CID 24937204) is N-[2-chloro-4-(7-fluoro-3,4-dihydro-1H-isoquinolin-2-yl)-6-methylphenyl]-3,3-dimethylbutanamide.
What is the SMILES notation for N-[2-chloro-4-(7-fluoro-3,4-dihydro-1H-isoquinolin-2-yl)-6-methylphenyl]-3,3-dimethylbutanamide?
The canonical SMILES for N-[2-chloro-4-(7-fluoro-3,4-dihydro-1H-isoquinolin-2-yl)-6-methylphenyl]-3,3-dimethylbutanamide is Cc1cc(N2CCc3ccc(F)cc3C2)cc(Cl)c1NC(=O)CC(C)(C)C.
What is the InChIKey of N-[2-chloro-4-(7-fluoro-3,4-dihydro-1H-isoquinolin-2-yl)-6-methylphenyl]-3,3-dimethylbutanamide?
The InChIKey is BZACFVHATUEBMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26ClFN2O/c1-14-9-18(11-19(23)21(14)25-20(27)12-22(2,3)4)26-8-7-15-5-6-17(24)10-16(15)13-26/h5-6,9-11H,7-8,12-13H2,1-4H3,(H,25,27).
What are the key properties of N-[2-chloro-4-(7-fluoro-3,4-dihydro-1H-isoquinolin-2-yl)-6-methylphenyl]-3,3-dimethylbutanamide?
N-[2-chloro-4-(7-fluoro-3,4-dihydro-1H-isoquinolin-2-yl)-6-methylphenyl]-3,3-dimethylbutanamide has a molecular weight of 388.91 g/mol, XLogP of 5.72, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-chloro-4-(7-fluoro-3,4-dihydro-1H-isoquinolin-2-yl)-6-methylphenyl]-3,3-dimethylbutanamide is sourced from PubChem (CID 24937204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).