3,4-dihydro-1H-isoquinolin-2-yl-(3-fluorophenyl)methanone

C16H14FNO — CID 798652

IUPAC3,4-dihydro-1H-isoquinolin-2-yl-(3-fluorophenyl)methanone
SMILESO=C(c1cccc(F)c1)N1CCc2ccccc2C1
InChIInChI=1S/C16H14FNO/c17-15-7-3-6-13(10-15)16(19)18-9-8-12-4-1-2-5-14(12)11-18/h1-7,10H,8-9,11H2
InChIKeyLDEPDZBXOLOSQR-UHFFFAOYSA-N
MW255.29 g/mol
LogP3.02
Rot. Bonds1

About 3,4-dihydro-1H-isoquinolin-2-yl-(3-fluorophenyl)methanone

3,4-dihydro-1H-isoquinolin-2-yl-(3-fluorophenyl)methanone (PubChem CID 798652) has the molecular formula C16H14FNO and a molecular weight of 255.29 g/mol. Its IUPAC name is 3,4-dihydro-1H-isoquinolin-2-yl-(3-fluorophenyl)methanone.

Molecular Properties

Compound Name3,4-dihydro-1H-isoquinolin-2-yl-(3-fluorophenyl)methanone
PubChem CID798652
Molecular FormulaC16H14FNO
Molecular Weight255.29 g/mol
Exact Mass255.11
IUPAC Name3,4-dihydro-1H-isoquinolin-2-yl-(3-fluorophenyl)methanone
SMILESO=C(c1cccc(F)c1)N1CCc2ccccc2C1
InChIInChI=1S/C16H14FNO/c17-15-7-3-6-13(10-15)16(19)18-9-8-12-4-1-2-5-14(12)11-18/h1-7,10H,8-9,11H2
InChIKeyLDEPDZBXOLOSQR-UHFFFAOYSA-N
XLogP3.02
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.29
LogP ≤ 53.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

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Benzoylpiperidine
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1-(3,4-Difluorobenzoyl)-4-methylpiperazine
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N,N'-dibenzoylpiperazine
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CID 230488
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CID 10570940
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Frequently Asked Questions

What is the IUPAC name of 3,4-dihydro-1H-isoquinolin-2-yl-(3-fluorophenyl)methanone?
The IUPAC name of 3,4-dihydro-1H-isoquinolin-2-yl-(3-fluorophenyl)methanone (CID 798652) is 3,4-dihydro-1H-isoquinolin-2-yl-(3-fluorophenyl)methanone.
What is the SMILES notation for 3,4-dihydro-1H-isoquinolin-2-yl-(3-fluorophenyl)methanone?
The canonical SMILES for 3,4-dihydro-1H-isoquinolin-2-yl-(3-fluorophenyl)methanone is O=C(c1cccc(F)c1)N1CCc2ccccc2C1.
What is the InChIKey of 3,4-dihydro-1H-isoquinolin-2-yl-(3-fluorophenyl)methanone?
The InChIKey is LDEPDZBXOLOSQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14FNO/c17-15-7-3-6-13(10-15)16(19)18-9-8-12-4-1-2-5-14(12)11-18/h1-7,10H,8-9,11H2.
What are the key properties of 3,4-dihydro-1H-isoquinolin-2-yl-(3-fluorophenyl)methanone?
3,4-dihydro-1H-isoquinolin-2-yl-(3-fluorophenyl)methanone has a molecular weight of 255.29 g/mol, XLogP of 3.02, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-dihydro-1H-isoquinolin-2-yl-(3-fluorophenyl)methanone is sourced from PubChem (CID 798652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).