1-(4-benzylpiperidin-1-yl)-3-[11-(4-fluorophenyl)-3,4,6,9,10-pentazatricyclo[7.3.0.02,6]dodeca-4,7-dien-5-yl]propan-1-one

C28H33FN6O — CID 51895934

IUPAC1-(4-benzylpiperidin-1-yl)-3-[11-(4-fluorophenyl)-3,4,6,9,10-pentazatricyclo[7.3.0.02,6]dodeca-4,7-dien-5-yl]propan-1-one
SMILESO=C(CCC1=NNC2C3CC(c4ccc(F)cc4)NN3C=CN12)N1CCC(Cc2ccccc2)CC1
InChIInChI=1S/C28H33FN6O/c29-23-8-6-22(7-9-23)24-19-25-28-31-30-26(34(28)16-17-35(25)32-24)10-11-27(36)33-14-12-21(13-15-33)18-20-4-2-1-3-5-20/h1-9,16-17,21,24-25,28,31-32H,10-15,18-19H2
InChIKeyQYZHEAUFNZBJLR-UHFFFAOYSA-N
MW488.61 g/mol
LogP3.74
Rot. Bonds6

About 1-(4-benzylpiperidin-1-yl)-3-[11-(4-fluorophenyl)-3,4,6,9,10-pentazatricyclo[7.3.0.02,6]dodeca-4,7-dien-5-yl]propan-1-one

1-(4-benzylpiperidin-1-yl)-3-[11-(4-fluorophenyl)-3,4,6,9,10-pentazatricyclo[7.3.0.02,6]dodeca-4,7-dien-5-yl]propan-1-one (PubChem CID 51895934) has the molecular formula C28H33FN6O and a molecular weight of 488.61 g/mol. Its IUPAC name is 1-(4-benzylpiperidin-1-yl)-3-[11-(4-fluorophenyl)-3,4,6,9,10-pentazatricyclo[7.3.0.02,6]dodeca-4,7-dien-5-yl]propan-1-one.

Molecular Properties

Compound Name1-(4-benzylpiperidin-1-yl)-3-[11-(4-fluorophenyl)-3,4,6,9,10-pentazatricyclo[7.3.0.02,6]dodeca-4,7-dien-5-yl]propan-1-one
PubChem CID51895934
Molecular FormulaC28H33FN6O
Molecular Weight488.61 g/mol
Exact Mass488.27
IUPAC Name1-(4-benzylpiperidin-1-yl)-3-[11-(4-fluorophenyl)-3,4,6,9,10-pentazatricyclo[7.3.0.02,6]dodeca-4,7-dien-5-yl]propan-1-one
SMILESO=C(CCC1=NNC2C3CC(c4ccc(F)cc4)NN3C=CN12)N1CCC(Cc2ccccc2)CC1
InChIInChI=1S/C28H33FN6O/c29-23-8-6-22(7-9-23)24-19-25-28-31-30-26(34(28)16-17-35(25)32-24)10-11-27(36)33-14-12-21(13-15-33)18-20-4-2-1-3-5-20/h1-9,16-17,21,24-25,28,31-32H,10-15,18-19H2
InChIKeyQYZHEAUFNZBJLR-UHFFFAOYSA-N
XLogP3.74
TPSA63.21 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.61
LogP ≤ 53.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 1-(4-benzylpiperidin-1-yl)-3-[11-(4-fluorophenyl)-3,4,6,9,10-pentazatricyclo[7.3.0.02,6]dodeca-4,7-dien-5-yl]propan-1-one with MolForge

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Related Compounds

1-[3-[11-(4-butoxyphenyl)-3,4,6,9,10-pentazatricyclo[7.3.0.02,6]dodeca-4,7-dien-5-yl]propanoyl]piperidine-4-carboxamide
CID 53076406
3-[11-(4-butoxyphenyl)-3,4,6,9,10-pentazatricyclo[7.3.0.02,6]dodeca-4,7-dien-5-yl]-1-pyrrolidin-1-ylpropan-1-one
CID 53076405
1-(4-benzylpiperidin-1-yl)-3-[5-(4-fluorophenyl)-1,3,4-oxadiazol-2-yl]propan-1-one
CID 110334025
N-[(2-chloro-4-fluorophenyl)methyl]-3-[11-(3,4-dimethylphenyl)-3,4,6,9,10-pentazatricyclo[7.3.0.02,6]dodeca-4,7-dien-5-yl]propanamide
CID 53076477
5-[2-(4-benzylpiperidin-1-yl)-2-oxoethyl]-2-(4-chlorophenyl)-1,2,3,3a-tetrahydropyrazolo[1,5-a]pyrazin-4-one
CID 73328660
1-(4-benzylpiperidin-1-yl)-2-[(4-fluorophenyl)methylamino]ethanone
CID 108997744
3-(4-benzylpiperidin-1-yl)-N-[(4-fluorophenyl)methyl]-3-oxopropanamide
CID 108946418
1-[4-[(4-fluorophenyl)methyl]piperidin-1-yl]butan-1-one
CID 110289503
5-(4-benzylpiperidin-1-yl)-5-oxopentanoic acid
CID 4305990
3-(2-aminophenyl)-1-[3-[(4-fluorophenyl)methyl]pyrrolidin-1-yl]propan-1-one
CID 120610859
1-(4-benzylpiperidin-1-yl)-2-[(2-fluorophenyl)methylamino]ethanone
CID 108997532
[2-(4-benzylpiperidin-1-yl)-2-oxoethyl] 2-(4-fluorophenyl)acetate
CID 2362965

Frequently Asked Questions

What is the IUPAC name of 1-(4-benzylpiperidin-1-yl)-3-[11-(4-fluorophenyl)-3,4,6,9,10-pentazatricyclo[7.3.0.02,6]dodeca-4,7-dien-5-yl]propan-1-one?
The IUPAC name of 1-(4-benzylpiperidin-1-yl)-3-[11-(4-fluorophenyl)-3,4,6,9,10-pentazatricyclo[7.3.0.02,6]dodeca-4,7-dien-5-yl]propan-1-one (CID 51895934) is 1-(4-benzylpiperidin-1-yl)-3-[11-(4-fluorophenyl)-3,4,6,9,10-pentazatricyclo[7.3.0.02,6]dodeca-4,7-dien-5-yl]propan-1-one.
What is the SMILES notation for 1-(4-benzylpiperidin-1-yl)-3-[11-(4-fluorophenyl)-3,4,6,9,10-pentazatricyclo[7.3.0.02,6]dodeca-4,7-dien-5-yl]propan-1-one?
The canonical SMILES for 1-(4-benzylpiperidin-1-yl)-3-[11-(4-fluorophenyl)-3,4,6,9,10-pentazatricyclo[7.3.0.02,6]dodeca-4,7-dien-5-yl]propan-1-one is O=C(CCC1=NNC2C3CC(c4ccc(F)cc4)NN3C=CN12)N1CCC(Cc2ccccc2)CC1.
What is the InChIKey of 1-(4-benzylpiperidin-1-yl)-3-[11-(4-fluorophenyl)-3,4,6,9,10-pentazatricyclo[7.3.0.02,6]dodeca-4,7-dien-5-yl]propan-1-one?
The InChIKey is QYZHEAUFNZBJLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H33FN6O/c29-23-8-6-22(7-9-23)24-19-25-28-31-30-26(34(28)16-17-35(25)32-24)10-11-27(36)33-14-12-21(13-15-33)18-20-4-2-1-3-5-20/h1-9,16-17,21,24-25,28,31-32H,10-15,18-19H2.
What are the key properties of 1-(4-benzylpiperidin-1-yl)-3-[11-(4-fluorophenyl)-3,4,6,9,10-pentazatricyclo[7.3.0.02,6]dodeca-4,7-dien-5-yl]propan-1-one?
1-(4-benzylpiperidin-1-yl)-3-[11-(4-fluorophenyl)-3,4,6,9,10-pentazatricyclo[7.3.0.02,6]dodeca-4,7-dien-5-yl]propan-1-one has a molecular weight of 488.61 g/mol, XLogP of 3.74, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-benzylpiperidin-1-yl)-3-[11-(4-fluorophenyl)-3,4,6,9,10-pentazatricyclo[7.3.0.02,6]dodeca-4,7-dien-5-yl]propan-1-one is sourced from PubChem (CID 51895934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).