2-[4-[(3,5-dihydroxy-4-azatetracyclo[5.5.0.01,10.02,6]dodeca-2,5,8-trien-4-yl)methyl]piperidin-1-yl]-1-(4-fluorophenyl)ethanone

C25H27FN2O3 — CID 91510664

IUPAC2-[4-[(3,5-dihydroxy-4-azatetracyclo[5.5.0.01,10.02,6]dodeca-2,5,8-trien-4-yl)methyl]piperidin-1-yl]-1-(4-fluorophenyl)ethanone
SMILESO=C(CN1CCC(Cn2c(O)c3c(c2O)C24CCC2C=CC34)CC1)c1ccc(F)cc1
InChIInChI=1S/C25H27FN2O3/c26-18-4-1-16(2-5-18)20(29)14-27-11-8-15(9-12-27)13-28-23(30)21-19-6-3-17-7-10-25(17,19)22(21)24(28)31/h1-6,15,17,19,30-31H,7-14H2
InChIKeyQFHSYYOKVPQLLR-UHFFFAOYSA-N
MW422.50 g/mol
LogP3.95
Rot. Bonds5

About 2-[4-[(3,5-dihydroxy-4-azatetracyclo[5.5.0.01,10.02,6]dodeca-2,5,8-trien-4-yl)methyl]piperidin-1-yl]-1-(4-fluorophenyl)ethanone

2-[4-[(3,5-dihydroxy-4-azatetracyclo[5.5.0.01,10.02,6]dodeca-2,5,8-trien-4-yl)methyl]piperidin-1-yl]-1-(4-fluorophenyl)ethanone (PubChem CID 91510664) has the molecular formula C25H27FN2O3 and a molecular weight of 422.50 g/mol. Its IUPAC name is 2-[4-[(3,5-dihydroxy-4-azatetracyclo[5.5.0.01,10.02,6]dodeca-2,5,8-trien-4-yl)methyl]piperidin-1-yl]-1-(4-fluorophenyl)ethanone.

Molecular Properties

Compound Name2-[4-[(3,5-dihydroxy-4-azatetracyclo[5.5.0.01,10.02,6]dodeca-2,5,8-trien-4-yl)methyl]piperidin-1-yl]-1-(4-fluorophenyl)ethanone
PubChem CID91510664
Molecular FormulaC25H27FN2O3
Molecular Weight422.50 g/mol
Exact Mass422.20
IUPAC Name2-[4-[(3,5-dihydroxy-4-azatetracyclo[5.5.0.01,10.02,6]dodeca-2,5,8-trien-4-yl)methyl]piperidin-1-yl]-1-(4-fluorophenyl)ethanone
SMILESO=C(CN1CCC(Cn2c(O)c3c(c2O)C24CCC2C=CC34)CC1)c1ccc(F)cc1
InChIInChI=1S/C25H27FN2O3/c26-18-4-1-16(2-5-18)20(29)14-27-11-8-15(9-12-27)13-28-23(30)21-19-6-3-17-7-10-25(17,19)22(21)24(28)31/h1-6,15,17,19,30-31H,7-14H2
InChIKeyQFHSYYOKVPQLLR-UHFFFAOYSA-N
XLogP3.95
TPSA65.70 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.50
LogP ≤ 53.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 2-[4-[(3,5-dihydroxy-4-azatetracyclo[5.5.0.01,10.02,6]dodeca-2,5,8-trien-4-yl)methyl]piperidin-1-yl]-1-(4-fluorophenyl)ethanone with MolForge

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Related Compounds

1-(4-fluorophenyl)-2-[4-(hydroxymethyl)piperidin-1-yl]ethanone
CID 14677538
[1-[2-(4-fluorophenyl)-2-oxoethyl]piperidin-4-yl]methyl carbamate
CID 175555428
1-(4-fluorophenyl)-2-(4-methylpiperazin-1-yl)ethanone
CID 3461738
1-(4-fluorophenyl)-2-pyrrolidin-1-ylethanone;hydrochloride
CID 13302047
4-bromo-2-[[1-[2-(4-fluorophenyl)-2-oxoethyl]piperidin-4-yl]methyl]-3H-isoindol-1-one
CID 21078226
1-(4-fluorophenyl)-2-piperazin-1-ylethanone
CID 16769083
2-[[1-[2-(4-fluorophenyl)-2-oxoethyl]piperidin-4-yl]methyl]-1,3-dihydroisoindole-1-carbaldehyde
CID 174442393
5-chloro-2-[[1-[2-(4-fluorophenyl)-2-oxoethyl]piperidin-4-yl]methyl]-1,3-dihydroisoindole-1-carbaldehyde
CID 174456431
1-(4-fluorophenyl)-2-[4-[[2-imino-6-(trifluoromethyl)-1,3-benzothiazol-3-yl]methyl]piperidin-1-yl]ethanone
CID 87954817
2-(1,1-dioxo-1,4-thiazinan-4-yl)-1-(4-fluorophenyl)ethanone
CID 43797022
2-[4-(4-fluorobenzoyl)piperazin-1-yl]-1-(4-fluorophenyl)ethanone
CID 110358942
6-bromo-2-[[1-[2-(4-fluorophenyl)-2-oxoethyl]piperidin-4-yl]methyl]-3H-isoindol-1-one;hydrochloride
CID 21078276

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(3,5-dihydroxy-4-azatetracyclo[5.5.0.01,10.02,6]dodeca-2,5,8-trien-4-yl)methyl]piperidin-1-yl]-1-(4-fluorophenyl)ethanone?
The IUPAC name of 2-[4-[(3,5-dihydroxy-4-azatetracyclo[5.5.0.01,10.02,6]dodeca-2,5,8-trien-4-yl)methyl]piperidin-1-yl]-1-(4-fluorophenyl)ethanone (CID 91510664) is 2-[4-[(3,5-dihydroxy-4-azatetracyclo[5.5.0.01,10.02,6]dodeca-2,5,8-trien-4-yl)methyl]piperidin-1-yl]-1-(4-fluorophenyl)ethanone.
What is the SMILES notation for 2-[4-[(3,5-dihydroxy-4-azatetracyclo[5.5.0.01,10.02,6]dodeca-2,5,8-trien-4-yl)methyl]piperidin-1-yl]-1-(4-fluorophenyl)ethanone?
The canonical SMILES for 2-[4-[(3,5-dihydroxy-4-azatetracyclo[5.5.0.01,10.02,6]dodeca-2,5,8-trien-4-yl)methyl]piperidin-1-yl]-1-(4-fluorophenyl)ethanone is O=C(CN1CCC(Cn2c(O)c3c(c2O)C24CCC2C=CC34)CC1)c1ccc(F)cc1.
What is the InChIKey of 2-[4-[(3,5-dihydroxy-4-azatetracyclo[5.5.0.01,10.02,6]dodeca-2,5,8-trien-4-yl)methyl]piperidin-1-yl]-1-(4-fluorophenyl)ethanone?
The InChIKey is QFHSYYOKVPQLLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27FN2O3/c26-18-4-1-16(2-5-18)20(29)14-27-11-8-15(9-12-27)13-28-23(30)21-19-6-3-17-7-10-25(17,19)22(21)24(28)31/h1-6,15,17,19,30-31H,7-14H2.
What are the key properties of 2-[4-[(3,5-dihydroxy-4-azatetracyclo[5.5.0.01,10.02,6]dodeca-2,5,8-trien-4-yl)methyl]piperidin-1-yl]-1-(4-fluorophenyl)ethanone?
2-[4-[(3,5-dihydroxy-4-azatetracyclo[5.5.0.01,10.02,6]dodeca-2,5,8-trien-4-yl)methyl]piperidin-1-yl]-1-(4-fluorophenyl)ethanone has a molecular weight of 422.50 g/mol, XLogP of 3.95, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(3,5-dihydroxy-4-azatetracyclo[5.5.0.01,10.02,6]dodeca-2,5,8-trien-4-yl)methyl]piperidin-1-yl]-1-(4-fluorophenyl)ethanone is sourced from PubChem (CID 91510664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).