N-[1-[2-(4-fluorophenoxy)ethyl]piperidin-3-yl]-3,4-dihydro-1H-isoquinoline-2-carboxamide

C23H28FN3O2 — CID 24736914

IUPACN-[1-[2-(4-fluorophenoxy)ethyl]piperidin-3-yl]-3,4-dihydro-1H-isoquinoline-2-carboxamide
SMILESO=C(NC1CCCN(CCOc2ccc(F)cc2)C1)N1CCc2ccccc2C1
InChIInChI=1S/C23H28FN3O2/c24-20-7-9-22(10-8-20)29-15-14-26-12-3-6-21(17-26)25-23(28)27-13-11-18-4-1-2-5-19(18)16-27/h1-2,4-5,7-10,21H,3,6,11-17H2,(H,25,28)
InChIKeyKBXIYNUEYDGCHK-UHFFFAOYSA-N
MW397.49 g/mol
LogP3.44
Rot. Bonds5

About N-[1-[2-(4-fluorophenoxy)ethyl]piperidin-3-yl]-3,4-dihydro-1H-isoquinoline-2-carboxamide

N-[1-[2-(4-fluorophenoxy)ethyl]piperidin-3-yl]-3,4-dihydro-1H-isoquinoline-2-carboxamide (PubChem CID 24736914) has the molecular formula C23H28FN3O2 and a molecular weight of 397.49 g/mol. Its IUPAC name is N-[1-[2-(4-fluorophenoxy)ethyl]piperidin-3-yl]-3,4-dihydro-1H-isoquinoline-2-carboxamide.

Molecular Properties

Compound NameN-[1-[2-(4-fluorophenoxy)ethyl]piperidin-3-yl]-3,4-dihydro-1H-isoquinoline-2-carboxamide
PubChem CID24736914
Molecular FormulaC23H28FN3O2
Molecular Weight397.49 g/mol
Exact Mass397.22
IUPAC NameN-[1-[2-(4-fluorophenoxy)ethyl]piperidin-3-yl]-3,4-dihydro-1H-isoquinoline-2-carboxamide
SMILESO=C(NC1CCCN(CCOc2ccc(F)cc2)C1)N1CCc2ccccc2C1
InChIInChI=1S/C23H28FN3O2/c24-20-7-9-22(10-8-20)29-15-14-26-12-3-6-21(17-26)25-23(28)27-13-11-18-4-1-2-5-19(18)16-27/h1-2,4-5,7-10,21H,3,6,11-17H2,(H,25,28)
InChIKeyKBXIYNUEYDGCHK-UHFFFAOYSA-N
XLogP3.44
TPSA44.81 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.49
LogP ≤ 53.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-[1-[2-(4-fluorophenoxy)ethyl]piperidin-3-yl]-3,4-dihydro-1H-isoquinoline-2-carboxamide?
The IUPAC name of N-[1-[2-(4-fluorophenoxy)ethyl]piperidin-3-yl]-3,4-dihydro-1H-isoquinoline-2-carboxamide (CID 24736914) is N-[1-[2-(4-fluorophenoxy)ethyl]piperidin-3-yl]-3,4-dihydro-1H-isoquinoline-2-carboxamide.
What is the SMILES notation for N-[1-[2-(4-fluorophenoxy)ethyl]piperidin-3-yl]-3,4-dihydro-1H-isoquinoline-2-carboxamide?
The canonical SMILES for N-[1-[2-(4-fluorophenoxy)ethyl]piperidin-3-yl]-3,4-dihydro-1H-isoquinoline-2-carboxamide is O=C(NC1CCCN(CCOc2ccc(F)cc2)C1)N1CCc2ccccc2C1.
What is the InChIKey of N-[1-[2-(4-fluorophenoxy)ethyl]piperidin-3-yl]-3,4-dihydro-1H-isoquinoline-2-carboxamide?
The InChIKey is KBXIYNUEYDGCHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28FN3O2/c24-20-7-9-22(10-8-20)29-15-14-26-12-3-6-21(17-26)25-23(28)27-13-11-18-4-1-2-5-19(18)16-27/h1-2,4-5,7-10,21H,3,6,11-17H2,(H,25,28).
What are the key properties of N-[1-[2-(4-fluorophenoxy)ethyl]piperidin-3-yl]-3,4-dihydro-1H-isoquinoline-2-carboxamide?
N-[1-[2-(4-fluorophenoxy)ethyl]piperidin-3-yl]-3,4-dihydro-1H-isoquinoline-2-carboxamide has a molecular weight of 397.49 g/mol, XLogP of 3.44, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[2-(4-fluorophenoxy)ethyl]piperidin-3-yl]-3,4-dihydro-1H-isoquinoline-2-carboxamide is sourced from PubChem (CID 24736914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).