5-fluoro-2-[1-[(4-fluorophenyl)methyl]azetidin-3-yl]-3,4-dihydro-1H-isoquinoline

C19H20F2N2 — CID 164880651

IUPAC5-fluoro-2-[1-[(4-fluorophenyl)methyl]azetidin-3-yl]-3,4-dihydro-1H-isoquinoline
SMILESFc1ccc(CN2CC(N3CCc4c(F)cccc4C3)C2)cc1
InChIInChI=1S/C19H20F2N2/c20-16-6-4-14(5-7-16)10-22-12-17(13-22)23-9-8-18-15(11-23)2-1-3-19(18)21/h1-7,17H,8-13H2
InChIKeySHRSLDLKJJIGIS-UHFFFAOYSA-N
MW314.38 g/mol
LogP3.21
Rot. Bonds3

About 5-fluoro-2-[1-[(4-fluorophenyl)methyl]azetidin-3-yl]-3,4-dihydro-1H-isoquinoline

5-fluoro-2-[1-[(4-fluorophenyl)methyl]azetidin-3-yl]-3,4-dihydro-1H-isoquinoline (PubChem CID 164880651) has the molecular formula C19H20F2N2 and a molecular weight of 314.38 g/mol. Its IUPAC name is 5-fluoro-2-[1-[(4-fluorophenyl)methyl]azetidin-3-yl]-3,4-dihydro-1H-isoquinoline.

Molecular Properties

Compound Name5-fluoro-2-[1-[(4-fluorophenyl)methyl]azetidin-3-yl]-3,4-dihydro-1H-isoquinoline
PubChem CID164880651
Molecular FormulaC19H20F2N2
Molecular Weight314.38 g/mol
Exact Mass314.16
IUPAC Name5-fluoro-2-[1-[(4-fluorophenyl)methyl]azetidin-3-yl]-3,4-dihydro-1H-isoquinoline
SMILESFc1ccc(CN2CC(N3CCc4c(F)cccc4C3)C2)cc1
InChIInChI=1S/C19H20F2N2/c20-16-6-4-14(5-7-16)10-22-12-17(13-22)23-9-8-18-15(11-23)2-1-3-19(18)21/h1-7,17H,8-13H2
InChIKeySHRSLDLKJJIGIS-UHFFFAOYSA-N
XLogP3.21
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.38
LogP ≤ 53.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 5-fluoro-2-[1-[(4-fluorophenyl)methyl]azetidin-3-yl]-3,4-dihydro-1H-isoquinoline?
The IUPAC name of 5-fluoro-2-[1-[(4-fluorophenyl)methyl]azetidin-3-yl]-3,4-dihydro-1H-isoquinoline (CID 164880651) is 5-fluoro-2-[1-[(4-fluorophenyl)methyl]azetidin-3-yl]-3,4-dihydro-1H-isoquinoline.
What is the SMILES notation for 5-fluoro-2-[1-[(4-fluorophenyl)methyl]azetidin-3-yl]-3,4-dihydro-1H-isoquinoline?
The canonical SMILES for 5-fluoro-2-[1-[(4-fluorophenyl)methyl]azetidin-3-yl]-3,4-dihydro-1H-isoquinoline is Fc1ccc(CN2CC(N3CCc4c(F)cccc4C3)C2)cc1.
What is the InChIKey of 5-fluoro-2-[1-[(4-fluorophenyl)methyl]azetidin-3-yl]-3,4-dihydro-1H-isoquinoline?
The InChIKey is SHRSLDLKJJIGIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20F2N2/c20-16-6-4-14(5-7-16)10-22-12-17(13-22)23-9-8-18-15(11-23)2-1-3-19(18)21/h1-7,17H,8-13H2.
What are the key properties of 5-fluoro-2-[1-[(4-fluorophenyl)methyl]azetidin-3-yl]-3,4-dihydro-1H-isoquinoline?
5-fluoro-2-[1-[(4-fluorophenyl)methyl]azetidin-3-yl]-3,4-dihydro-1H-isoquinoline has a molecular weight of 314.38 g/mol, XLogP of 3.21, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-fluoro-2-[1-[(4-fluorophenyl)methyl]azetidin-3-yl]-3,4-dihydro-1H-isoquinoline is sourced from PubChem (CID 164880651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).