2-(4-chlorophenyl)-1-[6-(2,2-diphenylethyl)-3,6-diazabicyclo[3.2.0]heptan-3-yl]ethanone

C27H27ClN2O — CID 134075932

IUPAC2-(4-chlorophenyl)-1-[6-(2,2-diphenylethyl)-3,6-diazabicyclo[3.2.0]heptan-3-yl]ethanone
SMILESO=C(Cc1ccc(Cl)cc1)N1CC2CN(CC(c3ccccc3)c3ccccc3)C2C1
InChIInChI=1S/C27H27ClN2O/c28-24-13-11-20(12-14-24)15-27(31)30-17-23-16-29(26(23)19-30)18-25(21-7-3-1-4-8-21)22-9-5-2-6-10-22/h1-14,23,25-26H,15-19H2
InChIKeyYONULSMTAUCXAQ-UHFFFAOYSA-N
MW430.98 g/mol
LogP4.86
Rot. Bonds6

About 2-(4-chlorophenyl)-1-[6-(2,2-diphenylethyl)-3,6-diazabicyclo[3.2.0]heptan-3-yl]ethanone

2-(4-chlorophenyl)-1-[6-(2,2-diphenylethyl)-3,6-diazabicyclo[3.2.0]heptan-3-yl]ethanone (PubChem CID 134075932) has the molecular formula C27H27ClN2O and a molecular weight of 430.98 g/mol. Its IUPAC name is 2-(4-chlorophenyl)-1-[6-(2,2-diphenylethyl)-3,6-diazabicyclo[3.2.0]heptan-3-yl]ethanone.

Molecular Properties

Compound Name2-(4-chlorophenyl)-1-[6-(2,2-diphenylethyl)-3,6-diazabicyclo[3.2.0]heptan-3-yl]ethanone
PubChem CID134075932
Molecular FormulaC27H27ClN2O
Molecular Weight430.98 g/mol
Exact Mass430.18
IUPAC Name2-(4-chlorophenyl)-1-[6-(2,2-diphenylethyl)-3,6-diazabicyclo[3.2.0]heptan-3-yl]ethanone
SMILESO=C(Cc1ccc(Cl)cc1)N1CC2CN(CC(c3ccccc3)c3ccccc3)C2C1
InChIInChI=1S/C27H27ClN2O/c28-24-13-11-20(12-14-24)15-27(31)30-17-23-16-29(26(23)19-30)18-25(21-7-3-1-4-8-21)22-9-5-2-6-10-22/h1-14,23,25-26H,15-19H2
InChIKeyYONULSMTAUCXAQ-UHFFFAOYSA-N
XLogP4.86
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.98
LogP ≤ 54.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze 2-(4-chlorophenyl)-1-[6-(2,2-diphenylethyl)-3,6-diazabicyclo[3.2.0]heptan-3-yl]ethanone with MolForge

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Related Compounds

1-[(1S,5R)-6-(1-benzylpiperidin-4-yl)-3,6-diazabicyclo[3.2.0]heptan-3-yl]-2-(4-chlorophenyl)ethanone
CID 97401651
3-amino-1-[4-[2-(4-chlorophenyl)acetyl]piperazin-1-yl]-3-phenylpropan-1-one
CID 119949792
1-[6-[(4-chlorophenyl)methyl]-3,6-diazabicyclo[3.2.0]heptan-3-yl]-3-methoxypropan-1-one
CID 131640803
3-amino-1-[4-[2-(4-chlorophenyl)acetyl]piperazin-1-yl]-3-phenylpropan-1-one;hydrochloride
CID 119949791
1-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)-2-phenylethanone
CID 110867856
2-(4-chlorophenyl)-1-[2-(2,2-dimethylpropyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]ethanone
CID 134071380
2-(4-chlorophenyl)-1-[(1R,5R)-6-(1,3-thiazole-4-carbonyl)-3,6-diazabicyclo[3.2.0]heptan-3-yl]ethanone
CID 97409762
2-methyl-1-[6-[(4-phenylphenyl)methyl]-3,6-diazabicyclo[3.2.0]heptan-3-yl]propan-1-one
CID 134076362
2-(4-chlorophenyl)-1-[2-[(3-chlorophenyl)methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]ethanone
CID 131651326
1-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-2-(4-chlorophenyl)ethanone;hydrochloride
CID 120744403
2-[4-[2-(4-chlorophenyl)acetyl]piperazin-1-yl]-N-hydroxy-2-phenylacetamide
CID 174606877
1-[2-(4-chlorophenyl)acetyl]-5-methylpiperidine-3-carboxylic acid
CID 122119518

Frequently Asked Questions

What is the IUPAC name of 2-(4-chlorophenyl)-1-[6-(2,2-diphenylethyl)-3,6-diazabicyclo[3.2.0]heptan-3-yl]ethanone?
The IUPAC name of 2-(4-chlorophenyl)-1-[6-(2,2-diphenylethyl)-3,6-diazabicyclo[3.2.0]heptan-3-yl]ethanone (CID 134075932) is 2-(4-chlorophenyl)-1-[6-(2,2-diphenylethyl)-3,6-diazabicyclo[3.2.0]heptan-3-yl]ethanone.
What is the SMILES notation for 2-(4-chlorophenyl)-1-[6-(2,2-diphenylethyl)-3,6-diazabicyclo[3.2.0]heptan-3-yl]ethanone?
The canonical SMILES for 2-(4-chlorophenyl)-1-[6-(2,2-diphenylethyl)-3,6-diazabicyclo[3.2.0]heptan-3-yl]ethanone is O=C(Cc1ccc(Cl)cc1)N1CC2CN(CC(c3ccccc3)c3ccccc3)C2C1.
What is the InChIKey of 2-(4-chlorophenyl)-1-[6-(2,2-diphenylethyl)-3,6-diazabicyclo[3.2.0]heptan-3-yl]ethanone?
The InChIKey is YONULSMTAUCXAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27ClN2O/c28-24-13-11-20(12-14-24)15-27(31)30-17-23-16-29(26(23)19-30)18-25(21-7-3-1-4-8-21)22-9-5-2-6-10-22/h1-14,23,25-26H,15-19H2.
What are the key properties of 2-(4-chlorophenyl)-1-[6-(2,2-diphenylethyl)-3,6-diazabicyclo[3.2.0]heptan-3-yl]ethanone?
2-(4-chlorophenyl)-1-[6-(2,2-diphenylethyl)-3,6-diazabicyclo[3.2.0]heptan-3-yl]ethanone has a molecular weight of 430.98 g/mol, XLogP of 4.86, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chlorophenyl)-1-[6-(2,2-diphenylethyl)-3,6-diazabicyclo[3.2.0]heptan-3-yl]ethanone is sourced from PubChem (CID 134075932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).