2-[4-(6-fluoro-1-propan-2-yl-3,4-dihydro-1H-isoquinoline-2-carbonyl)piperidin-1-yl]-1-phenylethanone

C26H31FN2O2 — CID 53494644

IUPAC2-[4-(6-fluoro-1-propan-2-yl-3,4-dihydro-1H-isoquinoline-2-carbonyl)piperidin-1-yl]-1-phenylethanone
SMILESCC(C)C1c2ccc(F)cc2CCN1C(=O)C1CCN(CC(=O)c2ccccc2)CC1
InChIInChI=1S/C26H31FN2O2/c1-18(2)25-23-9-8-22(27)16-21(23)12-15-29(25)26(31)20-10-13-28(14-11-20)17-24(30)19-6-4-3-5-7-19/h3-9,16,18,20,25H,10-15,17H2,1-2H3
InChIKeyZOVAYDFRACIHGX-UHFFFAOYSA-N
MW422.54 g/mol
LogP4.50
Rot. Bonds5

About 2-[4-(6-fluoro-1-propan-2-yl-3,4-dihydro-1H-isoquinoline-2-carbonyl)piperidin-1-yl]-1-phenylethanone

2-[4-(6-fluoro-1-propan-2-yl-3,4-dihydro-1H-isoquinoline-2-carbonyl)piperidin-1-yl]-1-phenylethanone (PubChem CID 53494644) has the molecular formula C26H31FN2O2 and a molecular weight of 422.54 g/mol. Its IUPAC name is 2-[4-(6-fluoro-1-propan-2-yl-3,4-dihydro-1H-isoquinoline-2-carbonyl)piperidin-1-yl]-1-phenylethanone.

Molecular Properties

Compound Name2-[4-(6-fluoro-1-propan-2-yl-3,4-dihydro-1H-isoquinoline-2-carbonyl)piperidin-1-yl]-1-phenylethanone
PubChem CID53494644
Molecular FormulaC26H31FN2O2
Molecular Weight422.54 g/mol
Exact Mass422.24
IUPAC Name2-[4-(6-fluoro-1-propan-2-yl-3,4-dihydro-1H-isoquinoline-2-carbonyl)piperidin-1-yl]-1-phenylethanone
SMILESCC(C)C1c2ccc(F)cc2CCN1C(=O)C1CCN(CC(=O)c2ccccc2)CC1
InChIInChI=1S/C26H31FN2O2/c1-18(2)25-23-9-8-22(27)16-21(23)12-15-29(25)26(31)20-10-13-28(14-11-20)17-24(30)19-6-4-3-5-7-19/h3-9,16,18,20,25H,10-15,17H2,1-2H3
InChIKeyZOVAYDFRACIHGX-UHFFFAOYSA-N
XLogP4.50
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.54
LogP ≤ 54.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(6-fluoro-1-propan-2-yl-3,4-dihydro-1H-isoquinoline-2-carbonyl)piperidin-1-yl]-1-phenylethanone?
The IUPAC name of 2-[4-(6-fluoro-1-propan-2-yl-3,4-dihydro-1H-isoquinoline-2-carbonyl)piperidin-1-yl]-1-phenylethanone (CID 53494644) is 2-[4-(6-fluoro-1-propan-2-yl-3,4-dihydro-1H-isoquinoline-2-carbonyl)piperidin-1-yl]-1-phenylethanone.
What is the SMILES notation for 2-[4-(6-fluoro-1-propan-2-yl-3,4-dihydro-1H-isoquinoline-2-carbonyl)piperidin-1-yl]-1-phenylethanone?
The canonical SMILES for 2-[4-(6-fluoro-1-propan-2-yl-3,4-dihydro-1H-isoquinoline-2-carbonyl)piperidin-1-yl]-1-phenylethanone is CC(C)C1c2ccc(F)cc2CCN1C(=O)C1CCN(CC(=O)c2ccccc2)CC1.
What is the InChIKey of 2-[4-(6-fluoro-1-propan-2-yl-3,4-dihydro-1H-isoquinoline-2-carbonyl)piperidin-1-yl]-1-phenylethanone?
The InChIKey is ZOVAYDFRACIHGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31FN2O2/c1-18(2)25-23-9-8-22(27)16-21(23)12-15-29(25)26(31)20-10-13-28(14-11-20)17-24(30)19-6-4-3-5-7-19/h3-9,16,18,20,25H,10-15,17H2,1-2H3.
What are the key properties of 2-[4-(6-fluoro-1-propan-2-yl-3,4-dihydro-1H-isoquinoline-2-carbonyl)piperidin-1-yl]-1-phenylethanone?
2-[4-(6-fluoro-1-propan-2-yl-3,4-dihydro-1H-isoquinoline-2-carbonyl)piperidin-1-yl]-1-phenylethanone has a molecular weight of 422.54 g/mol, XLogP of 4.50, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(6-fluoro-1-propan-2-yl-3,4-dihydro-1H-isoquinoline-2-carbonyl)piperidin-1-yl]-1-phenylethanone is sourced from PubChem (CID 53494644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).