2-[3-[1-[2-(4-fluorophenyl)ethyl]piperidin-4-yl]propyl]-6-methyl-1,2-benzoxazol-3-one

C24H29FN2O2 — CID 22068286

IUPAC2-[3-[1-[2-(4-fluorophenyl)ethyl]piperidin-4-yl]propyl]-6-methyl-1,2-benzoxazol-3-one
SMILESCc1ccc2c(=O)n(CCCC3CCN(CCc4ccc(F)cc4)CC3)oc2c1
InChIInChI=1S/C24H29FN2O2/c1-18-4-9-22-23(17-18)29-27(24(22)28)13-2-3-19-10-14-26(15-11-19)16-12-20-5-7-21(25)8-6-20/h4-9,17,19H,2-3,10-16H2,1H3
InChIKeyQQDNFFKWMHPSAC-UHFFFAOYSA-N
MW396.51 g/mol
LogP4.78
Rot. Bonds7

About 2-[3-[1-[2-(4-fluorophenyl)ethyl]piperidin-4-yl]propyl]-6-methyl-1,2-benzoxazol-3-one

2-[3-[1-[2-(4-fluorophenyl)ethyl]piperidin-4-yl]propyl]-6-methyl-1,2-benzoxazol-3-one (PubChem CID 22068286) has the molecular formula C24H29FN2O2 and a molecular weight of 396.51 g/mol. Its IUPAC name is 2-[3-[1-[2-(4-fluorophenyl)ethyl]piperidin-4-yl]propyl]-6-methyl-1,2-benzoxazol-3-one.

Molecular Properties

Compound Name2-[3-[1-[2-(4-fluorophenyl)ethyl]piperidin-4-yl]propyl]-6-methyl-1,2-benzoxazol-3-one
PubChem CID22068286
Molecular FormulaC24H29FN2O2
Molecular Weight396.51 g/mol
Exact Mass396.22
IUPAC Name2-[3-[1-[2-(4-fluorophenyl)ethyl]piperidin-4-yl]propyl]-6-methyl-1,2-benzoxazol-3-one
SMILESCc1ccc2c(=O)n(CCCC3CCN(CCc4ccc(F)cc4)CC3)oc2c1
InChIInChI=1S/C24H29FN2O2/c1-18-4-9-22-23(17-18)29-27(24(22)28)13-2-3-19-10-14-26(15-11-19)16-12-20-5-7-21(25)8-6-20/h4-9,17,19H,2-3,10-16H2,1H3
InChIKeyQQDNFFKWMHPSAC-UHFFFAOYSA-N
XLogP4.78
TPSA38.38 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.51
LogP ≤ 54.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[3-[1-[2-(4-fluorophenyl)ethyl]piperidin-4-yl]propyl]-6-methyl-1,2-benzoxazol-3-one?
The IUPAC name of 2-[3-[1-[2-(4-fluorophenyl)ethyl]piperidin-4-yl]propyl]-6-methyl-1,2-benzoxazol-3-one (CID 22068286) is 2-[3-[1-[2-(4-fluorophenyl)ethyl]piperidin-4-yl]propyl]-6-methyl-1,2-benzoxazol-3-one.
What is the SMILES notation for 2-[3-[1-[2-(4-fluorophenyl)ethyl]piperidin-4-yl]propyl]-6-methyl-1,2-benzoxazol-3-one?
The canonical SMILES for 2-[3-[1-[2-(4-fluorophenyl)ethyl]piperidin-4-yl]propyl]-6-methyl-1,2-benzoxazol-3-one is Cc1ccc2c(=O)n(CCCC3CCN(CCc4ccc(F)cc4)CC3)oc2c1.
What is the InChIKey of 2-[3-[1-[2-(4-fluorophenyl)ethyl]piperidin-4-yl]propyl]-6-methyl-1,2-benzoxazol-3-one?
The InChIKey is QQDNFFKWMHPSAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29FN2O2/c1-18-4-9-22-23(17-18)29-27(24(22)28)13-2-3-19-10-14-26(15-11-19)16-12-20-5-7-21(25)8-6-20/h4-9,17,19H,2-3,10-16H2,1H3.
What are the key properties of 2-[3-[1-[2-(4-fluorophenyl)ethyl]piperidin-4-yl]propyl]-6-methyl-1,2-benzoxazol-3-one?
2-[3-[1-[2-(4-fluorophenyl)ethyl]piperidin-4-yl]propyl]-6-methyl-1,2-benzoxazol-3-one has a molecular weight of 396.51 g/mol, XLogP of 4.78, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[1-[2-(4-fluorophenyl)ethyl]piperidin-4-yl]propyl]-6-methyl-1,2-benzoxazol-3-one is sourced from PubChem (CID 22068286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).