N-[2,6-dichloro-4-(6-fluoro-3,4-dihydro-1H-isoquinolin-2-yl)phenyl]-2-(3,3-difluorocyclobutyl)acetamide

C21H19Cl2F3N2O — CID 176738379

IUPACN-[2,6-dichloro-4-(6-fluoro-3,4-dihydro-1H-isoquinolin-2-yl)phenyl]-2-(3,3-difluorocyclobutyl)acetamide
SMILESO=C(CC1CC(F)(F)C1)Nc1c(Cl)cc(N2CCc3cc(F)ccc3C2)cc1Cl
InChIInChI=1S/C21H19Cl2F3N2O/c22-17-7-16(28-4-3-13-6-15(24)2-1-14(13)11-28)8-18(23)20(17)27-19(29)5-12-9-21(25,26)10-12/h1-2,6-8,12H,3-5,9-11H2,(H,27,29)
InChIKeyXICKYMUCJZOALF-UHFFFAOYSA-N
MW443.30 g/mol
LogP6.07
Rot. Bonds4

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

N-[2,6-dichloro-4-(6-fluoro-3,4-dihydro-1H-isoquinolin-2-yl)phenyl]-2-(3,3-difluorocyclobutyl)acetamide (PubChem CID 176738379) has the molecular formula C21H19Cl2F3N2O and a molecular weight of 443.30 g/mol. Its IUPAC name is N-[2,6-dichloro-4-(6-fluoro-3,4-dihydro-1H-isoquinolin-2-yl)phenyl]-2-(3,3-difluorocyclobutyl)acetamide.

Molecular Properties

Compound NameN-[2,6-dichloro-4-(6-fluoro-3,4-dihydro-1H-isoquinolin-2-yl)phenyl]-2-(3,3-difluorocyclobutyl)acetamide
PubChem CID176738379
Molecular FormulaC21H19Cl2F3N2O
Molecular Weight443.30 g/mol
Exact Mass442.08
IUPAC NameN-[2,6-dichloro-4-(6-fluoro-3,4-dihydro-1H-isoquinolin-2-yl)phenyl]-2-(3,3-difluorocyclobutyl)acetamide
SMILESO=C(CC1CC(F)(F)C1)Nc1c(Cl)cc(N2CCc3cc(F)ccc3C2)cc1Cl
InChIInChI=1S/C21H19Cl2F3N2O/c22-17-7-16(28-4-3-13-6-15(24)2-1-14(13)11-28)8-18(23)20(17)27-19(29)5-12-9-21(25,26)10-12/h1-2,6-8,12H,3-5,9-11H2,(H,27,29)
InChIKeyXICKYMUCJZOALF-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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Frequently Asked Questions

What is the IUPAC name of N-[2,6-dichloro-4-(6-fluoro-3,4-dihydro-1H-isoquinolin-2-yl)phenyl]-2-(3,3-difluorocyclobutyl)acetamide?
The IUPAC name of N-[2,6-dichloro-4-(6-fluoro-3,4-dihydro-1H-isoquinolin-2-yl)phenyl]-2-(3,3-difluorocyclobutyl)acetamide (CID 176738379) is N-[2,6-dichloro-4-(6-fluoro-3,4-dihydro-1H-isoquinolin-2-yl)phenyl]-2-(3,3-difluorocyclobutyl)acetamide.
What is the SMILES notation for N-[2,6-dichloro-4-(6-fluoro-3,4-dihydro-1H-isoquinolin-2-yl)phenyl]-2-(3,3-difluorocyclobutyl)acetamide?
The canonical SMILES for N-[2,6-dichloro-4-(6-fluoro-3,4-dihydro-1H-isoquinolin-2-yl)phenyl]-2-(3,3-difluorocyclobutyl)acetamide is O=C(CC1CC(F)(F)C1)Nc1c(Cl)cc(N2CCc3cc(F)ccc3C2)cc1Cl.
What is the InChIKey of N-[2,6-dichloro-4-(6-fluoro-3,4-dihydro-1H-isoquinolin-2-yl)phenyl]-2-(3,3-difluorocyclobutyl)acetamide?
The InChIKey is XICKYMUCJZOALF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19Cl2F3N2O/c22-17-7-16(28-4-3-13-6-15(24)2-1-14(13)11-28)8-18(23)20(17)27-19(29)5-12-9-21(25,26)10-12/h1-2,6-8,12H,3-5,9-11H2,(H,27,29).
What are the key properties of N-[2,6-dichloro-4-(6-fluoro-3,4-dihydro-1H-isoquinolin-2-yl)phenyl]-2-(3,3-difluorocyclobutyl)acetamide?
N-[2,6-dichloro-4-(6-fluoro-3,4-dihydro-1H-isoquinolin-2-yl)phenyl]-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-[2,6-dichloro-4-(6-fluoro-3,4-dihydro-1H-isoquinolin-2-yl)phenyl]-2-(3,3-difluorocyclobutyl)acetamide is sourced from PubChem (CID 176738379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).