1-[4-[5-[(4-fluorophenyl)methyl]-2-methyl-6,7-dihydro-4H-furo[3,2-c]pyridine-3-carbonyl]piperazin-1-yl]ethanone

C22H26FN3O3 — CID 53194101

IUPAC1-[4-[5-[(4-fluorophenyl)methyl]-2-methyl-6,7-dihydro-4H-furo[3,2-c]pyridine-3-carbonyl]piperazin-1-yl]ethanone
SMILESCC(=O)N1CCN(C(=O)c2c(C)oc3c2CN(Cc2ccc(F)cc2)CC3)CC1
InChIInChI=1S/C22H26FN3O3/c1-15-21(22(28)26-11-9-25(10-12-26)16(2)27)19-14-24(8-7-20(19)29-15)13-17-3-5-18(23)6-4-17/h3-6H,7-14H2,1-2H3
InChIKeyZODCCCSHWHDILO-UHFFFAOYSA-N
MW399.47 g/mol
LogP2.59
Rot. Bonds3

About 1-[4-[5-[(4-fluorophenyl)methyl]-2-methyl-6,7-dihydro-4H-furo[3,2-c]pyridine-3-carbonyl]piperazin-1-yl]ethanone

1-[4-[5-[(4-fluorophenyl)methyl]-2-methyl-6,7-dihydro-4H-furo[3,2-c]pyridine-3-carbonyl]piperazin-1-yl]ethanone (PubChem CID 53194101) has the molecular formula C22H26FN3O3 and a molecular weight of 399.47 g/mol. Its IUPAC name is 1-[4-[5-[(4-fluorophenyl)methyl]-2-methyl-6,7-dihydro-4H-furo[3,2-c]pyridine-3-carbonyl]piperazin-1-yl]ethanone.

Molecular Properties

Compound Name1-[4-[5-[(4-fluorophenyl)methyl]-2-methyl-6,7-dihydro-4H-furo[3,2-c]pyridine-3-carbonyl]piperazin-1-yl]ethanone
PubChem CID53194101
Molecular FormulaC22H26FN3O3
Molecular Weight399.47 g/mol
Exact Mass399.20
IUPAC Name1-[4-[5-[(4-fluorophenyl)methyl]-2-methyl-6,7-dihydro-4H-furo[3,2-c]pyridine-3-carbonyl]piperazin-1-yl]ethanone
SMILESCC(=O)N1CCN(C(=O)c2c(C)oc3c2CN(Cc2ccc(F)cc2)CC3)CC1
InChIInChI=1S/C22H26FN3O3/c1-15-21(22(28)26-11-9-25(10-12-26)16(2)27)19-14-24(8-7-20(19)29-15)13-17-3-5-18(23)6-4-17/h3-6H,7-14H2,1-2H3
InChIKeyZODCCCSHWHDILO-UHFFFAOYSA-N
XLogP2.59
TPSA57.00 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.47
LogP ≤ 52.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[5-[(4-fluorophenyl)methyl]-2-methyl-6,7-dihydro-4H-furo[3,2-c]pyridine-3-carbonyl]piperazin-1-yl]ethanone?
The IUPAC name of 1-[4-[5-[(4-fluorophenyl)methyl]-2-methyl-6,7-dihydro-4H-furo[3,2-c]pyridine-3-carbonyl]piperazin-1-yl]ethanone (CID 53194101) is 1-[4-[5-[(4-fluorophenyl)methyl]-2-methyl-6,7-dihydro-4H-furo[3,2-c]pyridine-3-carbonyl]piperazin-1-yl]ethanone.
What is the SMILES notation for 1-[4-[5-[(4-fluorophenyl)methyl]-2-methyl-6,7-dihydro-4H-furo[3,2-c]pyridine-3-carbonyl]piperazin-1-yl]ethanone?
The canonical SMILES for 1-[4-[5-[(4-fluorophenyl)methyl]-2-methyl-6,7-dihydro-4H-furo[3,2-c]pyridine-3-carbonyl]piperazin-1-yl]ethanone is CC(=O)N1CCN(C(=O)c2c(C)oc3c2CN(Cc2ccc(F)cc2)CC3)CC1.
What is the InChIKey of 1-[4-[5-[(4-fluorophenyl)methyl]-2-methyl-6,7-dihydro-4H-furo[3,2-c]pyridine-3-carbonyl]piperazin-1-yl]ethanone?
The InChIKey is ZODCCCSHWHDILO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26FN3O3/c1-15-21(22(28)26-11-9-25(10-12-26)16(2)27)19-14-24(8-7-20(19)29-15)13-17-3-5-18(23)6-4-17/h3-6H,7-14H2,1-2H3.
What are the key properties of 1-[4-[5-[(4-fluorophenyl)methyl]-2-methyl-6,7-dihydro-4H-furo[3,2-c]pyridine-3-carbonyl]piperazin-1-yl]ethanone?
1-[4-[5-[(4-fluorophenyl)methyl]-2-methyl-6,7-dihydro-4H-furo[3,2-c]pyridine-3-carbonyl]piperazin-1-yl]ethanone has a molecular weight of 399.47 g/mol, XLogP of 2.59, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[5-[(4-fluorophenyl)methyl]-2-methyl-6,7-dihydro-4H-furo[3,2-c]pyridine-3-carbonyl]piperazin-1-yl]ethanone is sourced from PubChem (CID 53194101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).