6-[1-(difluoromethyl)cyclopropyl]-2-[(4-ethylphenyl)methyl]-3,4-dihydroisoquinolin-1-one

C22H23F2NO — CID 70852803

IUPAC6-[1-(difluoromethyl)cyclopropyl]-2-[(4-ethylphenyl)methyl]-3,4-dihydroisoquinolin-1-one
SMILESCCc1ccc(CN2CCc3cc(C4(C(F)F)CC4)ccc3C2=O)cc1
InChIInChI=1S/C22H23F2NO/c1-2-15-3-5-16(6-4-15)14-25-12-9-17-13-18(7-8-19(17)20(25)26)22(10-11-22)21(23)24/h3-8,13,21H,2,9-12,14H2,1H3
InChIKeyBGPZVUQIYPSTPA-UHFFFAOYSA-N
MW355.43 g/mol
LogP4.74
Rot. Bonds5

About 6-[1-(difluoromethyl)cyclopropyl]-2-[(4-ethylphenyl)methyl]-3,4-dihydroisoquinolin-1-one

6-[1-(difluoromethyl)cyclopropyl]-2-[(4-ethylphenyl)methyl]-3,4-dihydroisoquinolin-1-one (PubChem CID 70852803) has the molecular formula C22H23F2NO and a molecular weight of 355.43 g/mol. Its IUPAC name is 6-[1-(difluoromethyl)cyclopropyl]-2-[(4-ethylphenyl)methyl]-3,4-dihydroisoquinolin-1-one.

Molecular Properties

Compound Name6-[1-(difluoromethyl)cyclopropyl]-2-[(4-ethylphenyl)methyl]-3,4-dihydroisoquinolin-1-one
PubChem CID70852803
Molecular FormulaC22H23F2NO
Molecular Weight355.43 g/mol
Exact Mass355.17
IUPAC Name6-[1-(difluoromethyl)cyclopropyl]-2-[(4-ethylphenyl)methyl]-3,4-dihydroisoquinolin-1-one
SMILESCCc1ccc(CN2CCc3cc(C4(C(F)F)CC4)ccc3C2=O)cc1
InChIInChI=1S/C22H23F2NO/c1-2-15-3-5-16(6-4-15)14-25-12-9-17-13-18(7-8-19(17)20(25)26)22(10-11-22)21(23)24/h3-8,13,21H,2,9-12,14H2,1H3
InChIKeyBGPZVUQIYPSTPA-UHFFFAOYSA-N
XLogP4.74
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.43
LogP ≤ 54.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 6-[1-(difluoromethyl)cyclopropyl]-2-[(4-ethylphenyl)methyl]-3,4-dihydroisoquinolin-1-one?
The IUPAC name of 6-[1-(difluoromethyl)cyclopropyl]-2-[(4-ethylphenyl)methyl]-3,4-dihydroisoquinolin-1-one (CID 70852803) is 6-[1-(difluoromethyl)cyclopropyl]-2-[(4-ethylphenyl)methyl]-3,4-dihydroisoquinolin-1-one.
What is the SMILES notation for 6-[1-(difluoromethyl)cyclopropyl]-2-[(4-ethylphenyl)methyl]-3,4-dihydroisoquinolin-1-one?
The canonical SMILES for 6-[1-(difluoromethyl)cyclopropyl]-2-[(4-ethylphenyl)methyl]-3,4-dihydroisoquinolin-1-one is CCc1ccc(CN2CCc3cc(C4(C(F)F)CC4)ccc3C2=O)cc1.
What is the InChIKey of 6-[1-(difluoromethyl)cyclopropyl]-2-[(4-ethylphenyl)methyl]-3,4-dihydroisoquinolin-1-one?
The InChIKey is BGPZVUQIYPSTPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23F2NO/c1-2-15-3-5-16(6-4-15)14-25-12-9-17-13-18(7-8-19(17)20(25)26)22(10-11-22)21(23)24/h3-8,13,21H,2,9-12,14H2,1H3.
What are the key properties of 6-[1-(difluoromethyl)cyclopropyl]-2-[(4-ethylphenyl)methyl]-3,4-dihydroisoquinolin-1-one?
6-[1-(difluoromethyl)cyclopropyl]-2-[(4-ethylphenyl)methyl]-3,4-dihydroisoquinolin-1-one has a molecular weight of 355.43 g/mol, XLogP of 4.74, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[1-(difluoromethyl)cyclopropyl]-2-[(4-ethylphenyl)methyl]-3,4-dihydroisoquinolin-1-one is sourced from PubChem (CID 70852803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).