1-[(1S,2S,6S,7S)-4,8-diazatricyclo[5.2.2.02,6]undecan-8-yl]-2-phenylethanone

C17H22N2O — CID 125455519

IUPAC1-[(1S,2S,6S,7S)-4,8-diazatricyclo[5.2.2.02,6]undecan-8-yl]-2-phenylethanone
SMILESO=C(Cc1ccccc1)N1C[C@H]2CC[C@H]1[C@@H]1CNC[C@@H]21
InChIInChI=1S/C17H22N2O/c20-17(8-12-4-2-1-3-5-12)19-11-13-6-7-16(19)15-10-18-9-14(13)15/h1-5,13-16,18H,6-11H2/t13-,14+,15-,16+/m1/s1
InChIKeyBLQOSIOQGYOFBB-QXSJWSMHSA-N
MW270.38 g/mol
LogP1.69
Rot. Bonds2

About 1-[(1S,2S,6S,7S)-4,8-diazatricyclo[5.2.2.02,6]undecan-8-yl]-2-phenylethanone

1-[(1S,2S,6S,7S)-4,8-diazatricyclo[5.2.2.02,6]undecan-8-yl]-2-phenylethanone (PubChem CID 125455519) has the molecular formula C17H22N2O and a molecular weight of 270.38 g/mol. Its IUPAC name is 1-[(1S,2S,6S,7S)-4,8-diazatricyclo[5.2.2.02,6]undecan-8-yl]-2-phenylethanone.

Molecular Properties

Compound Name1-[(1S,2S,6S,7S)-4,8-diazatricyclo[5.2.2.02,6]undecan-8-yl]-2-phenylethanone
PubChem CID125455519
Molecular FormulaC17H22N2O
Molecular Weight270.38 g/mol
Exact Mass270.17
IUPAC Name1-[(1S,2S,6S,7S)-4,8-diazatricyclo[5.2.2.02,6]undecan-8-yl]-2-phenylethanone
SMILESO=C(Cc1ccccc1)N1C[C@H]2CC[C@H]1[C@@H]1CNC[C@@H]21
InChIInChI=1S/C17H22N2O/c20-17(8-12-4-2-1-3-5-12)19-11-13-6-7-16(19)15-10-18-9-14(13)15/h1-5,13-16,18H,6-11H2/t13-,14+,15-,16+/m1/s1
InChIKeyBLQOSIOQGYOFBB-QXSJWSMHSA-N
XLogP1.69
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.38
LogP ≤ 51.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze 1-[(1S,2S,6S,7S)-4,8-diazatricyclo[5.2.2.02,6]undecan-8-yl]-2-phenylethanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-[(3aR,4R,6aS)-4-phenyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-2-(4-methylsulfonylphenyl)ethanone
CID 166622753
(3R,6S)-6-methyl-1-(2-phenylacetyl)piperidine-3-carboxylic acid
CID 169210694
1-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)-2-phenylethanone
CID 110867856
N-(1-bicyclo[2.2.1]heptanylmethyl)-4,8-diazatricyclo[5.2.2.02,6]undecane-8-carboxamide
CID 166252372
1-[(1S,4R,7S)-7-(cyclopropylmethoxy)-2-azabicyclo[2.2.1]heptan-2-yl]-2-(4-fluorophenyl)ethanone
CID 98780280
1-(1,2,3,3a,4,5,6,6a-octahydropyrrolo[3,4-c]pyrrol-4-yl)-2-phenylethanone
CID 90733400
2-(3-chlorophenyl)-1-(4-methyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)ethanone
CID 66213234
1-(4-ethyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)-2-(4-methylphenyl)ethanone
CID 66209282
1-(2-phenylacetyl)-2,3,3a,4,6,6a-hexahydropyrrolo[3,2-b]pyrrol-5-one
CID 131650972
N-benzyl-3-[(1S,2R,6S,7R)-4,10-diazatricyclo[5.2.1.02,6]decan-10-yl]-N-ethylpropanamide
CID 122556914
1-(4,4-dimethyl-1,2,3,3a,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl)-2-phenylethanone
CID 66243746
2-(3-bromophenyl)-1-(4-ethyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)ethanone
CID 66210056

Frequently Asked Questions

What is the IUPAC name of 1-[(1S,2S,6S,7S)-4,8-diazatricyclo[5.2.2.02,6]undecan-8-yl]-2-phenylethanone?
The IUPAC name of 1-[(1S,2S,6S,7S)-4,8-diazatricyclo[5.2.2.02,6]undecan-8-yl]-2-phenylethanone (CID 125455519) is 1-[(1S,2S,6S,7S)-4,8-diazatricyclo[5.2.2.02,6]undecan-8-yl]-2-phenylethanone.
What is the SMILES notation for 1-[(1S,2S,6S,7S)-4,8-diazatricyclo[5.2.2.02,6]undecan-8-yl]-2-phenylethanone?
The canonical SMILES for 1-[(1S,2S,6S,7S)-4,8-diazatricyclo[5.2.2.02,6]undecan-8-yl]-2-phenylethanone is O=C(Cc1ccccc1)N1C[C@H]2CC[C@H]1[C@@H]1CNC[C@@H]21.
What is the InChIKey of 1-[(1S,2S,6S,7S)-4,8-diazatricyclo[5.2.2.02,6]undecan-8-yl]-2-phenylethanone?
The InChIKey is BLQOSIOQGYOFBB-QXSJWSMHSA-N. The full InChI is InChI=1S/C17H22N2O/c20-17(8-12-4-2-1-3-5-12)19-11-13-6-7-16(19)15-10-18-9-14(13)15/h1-5,13-16,18H,6-11H2/t13-,14+,15-,16+/m1/s1.
What are the key properties of 1-[(1S,2S,6S,7S)-4,8-diazatricyclo[5.2.2.02,6]undecan-8-yl]-2-phenylethanone?
1-[(1S,2S,6S,7S)-4,8-diazatricyclo[5.2.2.02,6]undecan-8-yl]-2-phenylethanone has a molecular weight of 270.38 g/mol, XLogP of 1.69, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1S,2S,6S,7S)-4,8-diazatricyclo[5.2.2.02,6]undecan-8-yl]-2-phenylethanone is sourced from PubChem (CID 125455519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).