N-[2-(3,4-difluorophenyl)-6,8-dimethyl-3,4-dihydro-1H-isoquinolin-7-yl]-2-(1-fluorocyclopropyl)acetamide

C22H23F3N2O — CID 177096222

IUPACN-[2-(3,4-difluorophenyl)-6,8-dimethyl-3,4-dihydro-1H-isoquinolin-7-yl]-2-(1-fluorocyclopropyl)acetamide
SMILESCc1cc2c(c(C)c1NC(=O)CC1(F)CC1)CN(c1ccc(F)c(F)c1)CC2
InChIInChI=1S/C22H23F3N2O/c1-13-9-15-5-8-27(16-3-4-18(23)19(24)10-16)12-17(15)14(2)21(13)26-20(28)11-22(25)6-7-22/h3-4,9-10H,5-8,11-12H2,1-2H3,(H,26,28)
InChIKeyVBIOHZASFDIKNU-UHFFFAOYSA-N
MW388.43 g/mol
LogP4.98
Rot. Bonds4

About N-[2-(3,4-difluorophenyl)-6,8-dimethyl-3,4-dihydro-1H-isoquinolin-7-yl]-2-(1-fluorocyclopropyl)acetamide

N-[2-(3,4-difluorophenyl)-6,8-dimethyl-3,4-dihydro-1H-isoquinolin-7-yl]-2-(1-fluorocyclopropyl)acetamide (PubChem CID 177096222) has the molecular formula C22H23F3N2O and a molecular weight of 388.43 g/mol. Its IUPAC name is N-[2-(3,4-difluorophenyl)-6,8-dimethyl-3,4-dihydro-1H-isoquinolin-7-yl]-2-(1-fluorocyclopropyl)acetamide.

Molecular Properties

Compound NameN-[2-(3,4-difluorophenyl)-6,8-dimethyl-3,4-dihydro-1H-isoquinolin-7-yl]-2-(1-fluorocyclopropyl)acetamide
PubChem CID177096222
Molecular FormulaC22H23F3N2O
Molecular Weight388.43 g/mol
Exact Mass388.18
IUPAC NameN-[2-(3,4-difluorophenyl)-6,8-dimethyl-3,4-dihydro-1H-isoquinolin-7-yl]-2-(1-fluorocyclopropyl)acetamide
SMILESCc1cc2c(c(C)c1NC(=O)CC1(F)CC1)CN(c1ccc(F)c(F)c1)CC2
InChIInChI=1S/C22H23F3N2O/c1-13-9-15-5-8-27(16-3-4-18(23)19(24)10-16)12-17(15)14(2)21(13)26-20(28)11-22(25)6-7-22/h3-4,9-10H,5-8,11-12H2,1-2H3,(H,26,28)
InChIKeyVBIOHZASFDIKNU-UHFFFAOYSA-N
XLogP4.98
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.43
LogP ≤ 54.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of N-[2-(3,4-difluorophenyl)-6,8-dimethyl-3,4-dihydro-1H-isoquinolin-7-yl]-2-(1-fluorocyclopropyl)acetamide?
The IUPAC name of N-[2-(3,4-difluorophenyl)-6,8-dimethyl-3,4-dihydro-1H-isoquinolin-7-yl]-2-(1-fluorocyclopropyl)acetamide (CID 177096222) is N-[2-(3,4-difluorophenyl)-6,8-dimethyl-3,4-dihydro-1H-isoquinolin-7-yl]-2-(1-fluorocyclopropyl)acetamide.
What is the SMILES notation for N-[2-(3,4-difluorophenyl)-6,8-dimethyl-3,4-dihydro-1H-isoquinolin-7-yl]-2-(1-fluorocyclopropyl)acetamide?
The canonical SMILES for N-[2-(3,4-difluorophenyl)-6,8-dimethyl-3,4-dihydro-1H-isoquinolin-7-yl]-2-(1-fluorocyclopropyl)acetamide is Cc1cc2c(c(C)c1NC(=O)CC1(F)CC1)CN(c1ccc(F)c(F)c1)CC2.
What is the InChIKey of N-[2-(3,4-difluorophenyl)-6,8-dimethyl-3,4-dihydro-1H-isoquinolin-7-yl]-2-(1-fluorocyclopropyl)acetamide?
The InChIKey is VBIOHZASFDIKNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23F3N2O/c1-13-9-15-5-8-27(16-3-4-18(23)19(24)10-16)12-17(15)14(2)21(13)26-20(28)11-22(25)6-7-22/h3-4,9-10H,5-8,11-12H2,1-2H3,(H,26,28).
What are the key properties of N-[2-(3,4-difluorophenyl)-6,8-dimethyl-3,4-dihydro-1H-isoquinolin-7-yl]-2-(1-fluorocyclopropyl)acetamide?
N-[2-(3,4-difluorophenyl)-6,8-dimethyl-3,4-dihydro-1H-isoquinolin-7-yl]-2-(1-fluorocyclopropyl)acetamide has a molecular weight of 388.43 g/mol, XLogP of 4.98, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(3,4-difluorophenyl)-6,8-dimethyl-3,4-dihydro-1H-isoquinolin-7-yl]-2-(1-fluorocyclopropyl)acetamide is sourced from PubChem (CID 177096222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).