6-[3-[1-[(3-fluorophenyl)methyl]piperidin-4-yl]propanoyl]-1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-11-one

C26H27FN2O2 — CID 53320880

IUPAC6-[3-[1-[(3-fluorophenyl)methyl]piperidin-4-yl]propanoyl]-1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-11-one
SMILESO=C(CCC1CCN(Cc2cccc(F)c2)CC1)c1cc2c3c(ccn3C(=O)CC2)c1
InChIInChI=1S/C26H27FN2O2/c27-23-3-1-2-19(14-23)17-28-11-8-18(9-12-28)4-6-24(30)22-15-20-5-7-25(31)29-13-10-21(16-22)26(20)29/h1-3,10,13-16,18H,4-9,11-12,17H2
InChIKeyOYOUZDWCUVNLTD-UHFFFAOYSA-N
MW418.51 g/mol
LogP5.24
Rot. Bonds6

About 6-[3-[1-[(3-fluorophenyl)methyl]piperidin-4-yl]propanoyl]-1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-11-one

6-[3-[1-[(3-fluorophenyl)methyl]piperidin-4-yl]propanoyl]-1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-11-one (PubChem CID 53320880) has the molecular formula C26H27FN2O2 and a molecular weight of 418.51 g/mol. Its IUPAC name is 6-[3-[1-[(3-fluorophenyl)methyl]piperidin-4-yl]propanoyl]-1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-11-one.

Molecular Properties

Compound Name6-[3-[1-[(3-fluorophenyl)methyl]piperidin-4-yl]propanoyl]-1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-11-one
PubChem CID53320880
Molecular FormulaC26H27FN2O2
Molecular Weight418.51 g/mol
Exact Mass418.21
IUPAC Name6-[3-[1-[(3-fluorophenyl)methyl]piperidin-4-yl]propanoyl]-1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-11-one
SMILESO=C(CCC1CCN(Cc2cccc(F)c2)CC1)c1cc2c3c(ccn3C(=O)CC2)c1
InChIInChI=1S/C26H27FN2O2/c27-23-3-1-2-19(14-23)17-28-11-8-18(9-12-28)4-6-24(30)22-15-20-5-7-25(31)29-13-10-21(16-22)26(20)29/h1-3,10,13-16,18H,4-9,11-12,17H2
InChIKeyOYOUZDWCUVNLTD-UHFFFAOYSA-N
XLogP5.24
TPSA42.31 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500418.51
LogP ≤ 55.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 6-[3-[1-[(3-fluorophenyl)methyl]piperidin-4-yl]propanoyl]-1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-11-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6-[3-[1-[(3-fluorophenyl)methyl]piperidin-4-yl]propanoyl]-1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-11-one?
The IUPAC name of 6-[3-[1-[(3-fluorophenyl)methyl]piperidin-4-yl]propanoyl]-1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-11-one (CID 53320880) is 6-[3-[1-[(3-fluorophenyl)methyl]piperidin-4-yl]propanoyl]-1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-11-one.
What is the SMILES notation for 6-[3-[1-[(3-fluorophenyl)methyl]piperidin-4-yl]propanoyl]-1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-11-one?
The canonical SMILES for 6-[3-[1-[(3-fluorophenyl)methyl]piperidin-4-yl]propanoyl]-1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-11-one is O=C(CCC1CCN(Cc2cccc(F)c2)CC1)c1cc2c3c(ccn3C(=O)CC2)c1.
What is the InChIKey of 6-[3-[1-[(3-fluorophenyl)methyl]piperidin-4-yl]propanoyl]-1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-11-one?
The InChIKey is OYOUZDWCUVNLTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27FN2O2/c27-23-3-1-2-19(14-23)17-28-11-8-18(9-12-28)4-6-24(30)22-15-20-5-7-25(31)29-13-10-21(16-22)26(20)29/h1-3,10,13-16,18H,4-9,11-12,17H2.
What are the key properties of 6-[3-[1-[(3-fluorophenyl)methyl]piperidin-4-yl]propanoyl]-1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-11-one?
6-[3-[1-[(3-fluorophenyl)methyl]piperidin-4-yl]propanoyl]-1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-11-one has a molecular weight of 418.51 g/mol, XLogP of 5.24, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[3-[1-[(3-fluorophenyl)methyl]piperidin-4-yl]propanoyl]-1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-11-one is sourced from PubChem (CID 53320880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).