6-[3-[4-[(4-fluorophenyl)methyl]piperidin-1-yl]prop-1-ynyl]-3H-1,3-benzoxazol-2-one

C22H21FN2O2 — CID 10044320

IUPAC6-[3-[4-[(4-fluorophenyl)methyl]piperidin-1-yl]prop-1-ynyl]-3H-1,3-benzoxazol-2-one
SMILESO=c1[nH]c2ccc(C#CCN3CCC(Cc4ccc(F)cc4)CC3)cc2o1
InChIInChI=1S/C22H21FN2O2/c23-19-6-3-17(4-7-19)14-18-9-12-25(13-10-18)11-1-2-16-5-8-20-21(15-16)27-22(26)24-20/h3-8,15,18H,9-14H2,(H,24,26)
InChIKeyNEZKTKYSEMYPIK-UHFFFAOYSA-N
MW364.42 g/mol
LogP3.57
Rot. Bonds3

About 6-[3-[4-[(4-fluorophenyl)methyl]piperidin-1-yl]prop-1-ynyl]-3H-1,3-benzoxazol-2-one

6-[3-[4-[(4-fluorophenyl)methyl]piperidin-1-yl]prop-1-ynyl]-3H-1,3-benzoxazol-2-one (PubChem CID 10044320) has the molecular formula C22H21FN2O2 and a molecular weight of 364.42 g/mol. Its IUPAC name is 6-[3-[4-[(4-fluorophenyl)methyl]piperidin-1-yl]prop-1-ynyl]-3H-1,3-benzoxazol-2-one.

Molecular Properties

Compound Name6-[3-[4-[(4-fluorophenyl)methyl]piperidin-1-yl]prop-1-ynyl]-3H-1,3-benzoxazol-2-one
PubChem CID10044320
Molecular FormulaC22H21FN2O2
Molecular Weight364.42 g/mol
Exact Mass364.16
IUPAC Name6-[3-[4-[(4-fluorophenyl)methyl]piperidin-1-yl]prop-1-ynyl]-3H-1,3-benzoxazol-2-one
SMILESO=c1[nH]c2ccc(C#CCN3CCC(Cc4ccc(F)cc4)CC3)cc2o1
InChIInChI=1S/C22H21FN2O2/c23-19-6-3-17(4-7-19)14-18-9-12-25(13-10-18)11-1-2-16-5-8-20-21(15-16)27-22(26)24-20/h3-8,15,18H,9-14H2,(H,24,26)
InChIKeyNEZKTKYSEMYPIK-UHFFFAOYSA-N
XLogP3.57
TPSA49.24 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.42
LogP ≤ 53.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-[3-[4-[(4-fluorophenyl)methyl]piperidin-1-yl]prop-1-ynyl]-3H-1,3-benzoxazol-2-one?
The IUPAC name of 6-[3-[4-[(4-fluorophenyl)methyl]piperidin-1-yl]prop-1-ynyl]-3H-1,3-benzoxazol-2-one (CID 10044320) is 6-[3-[4-[(4-fluorophenyl)methyl]piperidin-1-yl]prop-1-ynyl]-3H-1,3-benzoxazol-2-one.
What is the SMILES notation for 6-[3-[4-[(4-fluorophenyl)methyl]piperidin-1-yl]prop-1-ynyl]-3H-1,3-benzoxazol-2-one?
The canonical SMILES for 6-[3-[4-[(4-fluorophenyl)methyl]piperidin-1-yl]prop-1-ynyl]-3H-1,3-benzoxazol-2-one is O=c1[nH]c2ccc(C#CCN3CCC(Cc4ccc(F)cc4)CC3)cc2o1.
What is the InChIKey of 6-[3-[4-[(4-fluorophenyl)methyl]piperidin-1-yl]prop-1-ynyl]-3H-1,3-benzoxazol-2-one?
The InChIKey is NEZKTKYSEMYPIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21FN2O2/c23-19-6-3-17(4-7-19)14-18-9-12-25(13-10-18)11-1-2-16-5-8-20-21(15-16)27-22(26)24-20/h3-8,15,18H,9-14H2,(H,24,26).
What are the key properties of 6-[3-[4-[(4-fluorophenyl)methyl]piperidin-1-yl]prop-1-ynyl]-3H-1,3-benzoxazol-2-one?
6-[3-[4-[(4-fluorophenyl)methyl]piperidin-1-yl]prop-1-ynyl]-3H-1,3-benzoxazol-2-one has a molecular weight of 364.42 g/mol, XLogP of 3.57, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[3-[4-[(4-fluorophenyl)methyl]piperidin-1-yl]prop-1-ynyl]-3H-1,3-benzoxazol-2-one is sourced from PubChem (CID 10044320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).