(1R,6S)-3-[2-[4-[(4-fluorophenyl)methyl]piperidin-1-yl]-2-oxoethyl]-3,9-diazabicyclo[4.2.1]nonan-4-one

C21H28FN3O2 — CID 133129902

IUPAC(1R,6S)-3-[2-[4-[(4-fluorophenyl)methyl]piperidin-1-yl]-2-oxoethyl]-3,9-diazabicyclo[4.2.1]nonan-4-one
SMILESO=C(CN1C[C@H]2CC[C@@H](CC1=O)N2)N1CCC(Cc2ccc(F)cc2)CC1
InChIInChI=1S/C21H28FN3O2/c22-17-3-1-15(2-4-17)11-16-7-9-24(10-8-16)21(27)14-25-13-19-6-5-18(23-19)12-20(25)26/h1-4,16,18-19,23H,5-14H2/t18-,19+/m0/s1
InChIKeyWMQSYJUAPYEMBI-RBUKOAKNSA-N
MW373.47 g/mol
LogP1.96
Rot. Bonds4

About (1R,6S)-3-[2-[4-[(4-fluorophenyl)methyl]piperidin-1-yl]-2-oxoethyl]-3,9-diazabicyclo[4.2.1]nonan-4-one

(1R,6S)-3-[2-[4-[(4-fluorophenyl)methyl]piperidin-1-yl]-2-oxoethyl]-3,9-diazabicyclo[4.2.1]nonan-4-one (PubChem CID 133129902) has the molecular formula C21H28FN3O2 and a molecular weight of 373.47 g/mol. Its IUPAC name is (1R,6S)-3-[2-[4-[(4-fluorophenyl)methyl]piperidin-1-yl]-2-oxoethyl]-3,9-diazabicyclo[4.2.1]nonan-4-one.

Molecular Properties

Compound Name(1R,6S)-3-[2-[4-[(4-fluorophenyl)methyl]piperidin-1-yl]-2-oxoethyl]-3,9-diazabicyclo[4.2.1]nonan-4-one
PubChem CID133129902
Molecular FormulaC21H28FN3O2
Molecular Weight373.47 g/mol
Exact Mass373.22
IUPAC Name(1R,6S)-3-[2-[4-[(4-fluorophenyl)methyl]piperidin-1-yl]-2-oxoethyl]-3,9-diazabicyclo[4.2.1]nonan-4-one
SMILESO=C(CN1C[C@H]2CC[C@@H](CC1=O)N2)N1CCC(Cc2ccc(F)cc2)CC1
InChIInChI=1S/C21H28FN3O2/c22-17-3-1-15(2-4-17)11-16-7-9-24(10-8-16)21(27)14-25-13-19-6-5-18(23-19)12-20(25)26/h1-4,16,18-19,23H,5-14H2/t18-,19+/m0/s1
InChIKeyWMQSYJUAPYEMBI-RBUKOAKNSA-N
XLogP1.96
TPSA52.65 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.47
LogP ≤ 51.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-[4-[(4-fluorophenyl)methyl]piperidin-1-yl]butan-1-one
CID 110289503
2-[4-[(4-fluorophenyl)methyl]piperidin-1-yl]-N,2-dioxoacetamide
CID 167457452
(1S,6R)-3-[2-[4-(2-methylphenyl)-1,4-diazepan-1-yl]-2-oxoethyl]-3,9-diazabicyclo[4.2.1]nonan-4-one
CID 72876592
(1S,6R)-3-[2-[4-(3-methylphenoxy)piperidin-1-yl]-2-oxoethyl]-3,9-diazabicyclo[4.2.1]nonan-4-one
CID 72891344
1-[4-[(4-fluorophenyl)methyl]piperidin-1-yl]-2-pyrazol-1-ylethanone
CID 56822661
3-amino-1-[4-[(4-fluorophenyl)methyl]piperidin-1-yl]butan-1-one
CID 119767330
1-(4-benzylpiperidin-1-yl)-2-[4-(4-fluorophenyl)piperazin-1-yl]ethanone
CID 653752
1-cyclopentyl-5-[4-[(4-fluorophenyl)methyl]piperidine-1-carbonyl]piperidin-2-one
CID 45195395
1-(4-benzylpiperidin-1-yl)-2-[(4-fluorophenyl)methylamino]ethanone
CID 108997744
2-(8-azabicyclo[3.2.1]octan-3-yl)-1-[4-[(3-fluorophenyl)methyl]piperidin-1-yl]ethanone
CID 119736886
3-[2-(4-benzylpiperidin-1-yl)-2-oxoethyl]-5-(4-fluorophenyl)-1,3-oxazol-2-one
CID 53180493
(2S)-1-[4-[(4-fluorophenyl)methyl]piperidin-1-yl]-2-methylsulfonylpropan-1-one
CID 95301170

Frequently Asked Questions

What is the IUPAC name of (1R,6S)-3-[2-[4-[(4-fluorophenyl)methyl]piperidin-1-yl]-2-oxoethyl]-3,9-diazabicyclo[4.2.1]nonan-4-one?
The IUPAC name of (1R,6S)-3-[2-[4-[(4-fluorophenyl)methyl]piperidin-1-yl]-2-oxoethyl]-3,9-diazabicyclo[4.2.1]nonan-4-one (CID 133129902) is (1R,6S)-3-[2-[4-[(4-fluorophenyl)methyl]piperidin-1-yl]-2-oxoethyl]-3,9-diazabicyclo[4.2.1]nonan-4-one.
What is the SMILES notation for (1R,6S)-3-[2-[4-[(4-fluorophenyl)methyl]piperidin-1-yl]-2-oxoethyl]-3,9-diazabicyclo[4.2.1]nonan-4-one?
The canonical SMILES for (1R,6S)-3-[2-[4-[(4-fluorophenyl)methyl]piperidin-1-yl]-2-oxoethyl]-3,9-diazabicyclo[4.2.1]nonan-4-one is O=C(CN1C[C@H]2CC[C@@H](CC1=O)N2)N1CCC(Cc2ccc(F)cc2)CC1.
What is the InChIKey of (1R,6S)-3-[2-[4-[(4-fluorophenyl)methyl]piperidin-1-yl]-2-oxoethyl]-3,9-diazabicyclo[4.2.1]nonan-4-one?
The InChIKey is WMQSYJUAPYEMBI-RBUKOAKNSA-N. The full InChI is InChI=1S/C21H28FN3O2/c22-17-3-1-15(2-4-17)11-16-7-9-24(10-8-16)21(27)14-25-13-19-6-5-18(23-19)12-20(25)26/h1-4,16,18-19,23H,5-14H2/t18-,19+/m0/s1.
What are the key properties of (1R,6S)-3-[2-[4-[(4-fluorophenyl)methyl]piperidin-1-yl]-2-oxoethyl]-3,9-diazabicyclo[4.2.1]nonan-4-one?
(1R,6S)-3-[2-[4-[(4-fluorophenyl)methyl]piperidin-1-yl]-2-oxoethyl]-3,9-diazabicyclo[4.2.1]nonan-4-one has a molecular weight of 373.47 g/mol, XLogP of 1.96, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,6S)-3-[2-[4-[(4-fluorophenyl)methyl]piperidin-1-yl]-2-oxoethyl]-3,9-diazabicyclo[4.2.1]nonan-4-one is sourced from PubChem (CID 133129902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).