N-[6,8-dichloro-2-(4-fluorophenyl)-3,4-dihydro-1H-isoquinolin-7-yl]-2-(3,3-difluorocyclobutyl)acetamide

C21H19Cl2F3N2O — CID 177096291

IUPACN-[6,8-dichloro-2-(4-fluorophenyl)-3,4-dihydro-1H-isoquinolin-7-yl]-2-(3,3-difluorocyclobutyl)acetamide
SMILESO=C(CC1CC(F)(F)C1)Nc1c(Cl)cc2c(c1Cl)CN(c1ccc(F)cc1)CC2
InChIInChI=1S/C21H19Cl2F3N2O/c22-17-8-13-5-6-28(15-3-1-14(24)2-4-15)11-16(13)19(23)20(17)27-18(29)7-12-9-21(25,26)10-12/h1-4,8,12H,5-7,9-11H2,(H,27,29)
InChIKeyKPAGZBDPYUBVQY-UHFFFAOYSA-N
MW443.30 g/mol
LogP6.07
Rot. Bonds4

About N-[6,8-dichloro-2-(4-fluorophenyl)-3,4-dihydro-1H-isoquinolin-7-yl]-2-(3,3-difluorocyclobutyl)acetamide

N-[6,8-dichloro-2-(4-fluorophenyl)-3,4-dihydro-1H-isoquinolin-7-yl]-2-(3,3-difluorocyclobutyl)acetamide (PubChem CID 177096291) has the molecular formula C21H19Cl2F3N2O and a molecular weight of 443.30 g/mol. Its IUPAC name is N-[6,8-dichloro-2-(4-fluorophenyl)-3,4-dihydro-1H-isoquinolin-7-yl]-2-(3,3-difluorocyclobutyl)acetamide.

Molecular Properties

Compound NameN-[6,8-dichloro-2-(4-fluorophenyl)-3,4-dihydro-1H-isoquinolin-7-yl]-2-(3,3-difluorocyclobutyl)acetamide
PubChem CID177096291
Molecular FormulaC21H19Cl2F3N2O
Molecular Weight443.30 g/mol
Exact Mass442.08
IUPAC NameN-[6,8-dichloro-2-(4-fluorophenyl)-3,4-dihydro-1H-isoquinolin-7-yl]-2-(3,3-difluorocyclobutyl)acetamide
SMILESO=C(CC1CC(F)(F)C1)Nc1c(Cl)cc2c(c1Cl)CN(c1ccc(F)cc1)CC2
InChIInChI=1S/C21H19Cl2F3N2O/c22-17-8-13-5-6-28(15-3-1-14(24)2-4-15)11-16(13)19(23)20(17)27-18(29)7-12-9-21(25,26)10-12/h1-4,8,12H,5-7,9-11H2,(H,27,29)
InChIKeyKPAGZBDPYUBVQY-UHFFFAOYSA-N
XLogP6.07
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500443.30
LogP ≤ 56.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

N-[6,8-dichloro-2-(4-fluorophenyl)-1,3,4,5-tetrahydro-2-benzazepin-7-yl]-2-(3,3-difluorocyclobutyl)acetamide
CID 177096244
N-[2,6-dichloro-4-(6-fluoro-3,4-dihydro-1H-isoquinolin-2-yl)phenyl]-2-(3,3-difluorocyclobutyl)acetamide
CID 176738379
N-[6,8-difluoro-2-(4-fluorophenyl)-3,4-dihydro-1H-isoquinolin-7-yl]-2-(1-fluorocyclopropyl)acetamide
CID 177096191
N-[4-(2-bromo-5,7-dihydro-4H-thieno[2,3-c]pyridin-6-yl)-2,6-dimethylphenyl]-2-(3,3-difluorocyclobutyl)acetamide
CID 176738555
2-(3,3-difluorocyclobutyl)-N-[1-[(4-fluorophenyl)methyl]-5,7-dimethyl-3,4-dihydro-2H-quinolin-6-yl]acetamide
CID 177096152
2-(3,3-difluorocyclobutyl)-N-[4-[(7S)-7-(4-fluorophenyl)-1,4-oxazepan-4-yl]-2,6-dimethylphenyl]acetamide
CID 176712064
N-[2-chloro-4-(7-fluoro-3,4-dihydro-1H-isoquinolin-2-yl)-6-methylphenyl]-3,3-dimethylbutanamide
CID 24937204
2-(3,3-difluorocyclobutyl)-N-[2,6-dimethyl-4-[2-(trifluoromethyl)-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-5-yl]phenyl]acetamide
CID 176711146
N-[2-(3,4-difluorophenyl)-6,8-dimethyl-3,4-dihydro-1H-isoquinolin-7-yl]-2-(1-fluorocyclopropyl)acetamide
CID 177096222
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
2-(1-fluorocyclopropyl)-N-[4-(6-fluoro-3,4-dihydro-1H-isoquinolin-2-yl)-2,6-dimethylphenyl]acetamide
CID 176738439
4-(4-fluorophenyl)-N-(2,4,6-trichlorophenyl)piperazine-1-carboxamide
CID 4985902

Frequently Asked Questions

What is the IUPAC name of N-[6,8-dichloro-2-(4-fluorophenyl)-3,4-dihydro-1H-isoquinolin-7-yl]-2-(3,3-difluorocyclobutyl)acetamide?
The IUPAC name of N-[6,8-dichloro-2-(4-fluorophenyl)-3,4-dihydro-1H-isoquinolin-7-yl]-2-(3,3-difluorocyclobutyl)acetamide (CID 177096291) is N-[6,8-dichloro-2-(4-fluorophenyl)-3,4-dihydro-1H-isoquinolin-7-yl]-2-(3,3-difluorocyclobutyl)acetamide.
What is the SMILES notation for N-[6,8-dichloro-2-(4-fluorophenyl)-3,4-dihydro-1H-isoquinolin-7-yl]-2-(3,3-difluorocyclobutyl)acetamide?
The canonical SMILES for N-[6,8-dichloro-2-(4-fluorophenyl)-3,4-dihydro-1H-isoquinolin-7-yl]-2-(3,3-difluorocyclobutyl)acetamide is O=C(CC1CC(F)(F)C1)Nc1c(Cl)cc2c(c1Cl)CN(c1ccc(F)cc1)CC2.
What is the InChIKey of N-[6,8-dichloro-2-(4-fluorophenyl)-3,4-dihydro-1H-isoquinolin-7-yl]-2-(3,3-difluorocyclobutyl)acetamide?
The InChIKey is KPAGZBDPYUBVQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19Cl2F3N2O/c22-17-8-13-5-6-28(15-3-1-14(24)2-4-15)11-16(13)19(23)20(17)27-18(29)7-12-9-21(25,26)10-12/h1-4,8,12H,5-7,9-11H2,(H,27,29).
What are the key properties of N-[6,8-dichloro-2-(4-fluorophenyl)-3,4-dihydro-1H-isoquinolin-7-yl]-2-(3,3-difluorocyclobutyl)acetamide?
N-[6,8-dichloro-2-(4-fluorophenyl)-3,4-dihydro-1H-isoquinolin-7-yl]-2-(3,3-difluorocyclobutyl)acetamide has a molecular weight of 443.30 g/mol, XLogP of 6.07, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[6,8-dichloro-2-(4-fluorophenyl)-3,4-dihydro-1H-isoquinolin-7-yl]-2-(3,3-difluorocyclobutyl)acetamide is sourced from PubChem (CID 177096291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).