1-(9-benzyl-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl)-2-(4-phenylphenyl)ethanone

C28H29NO2 — CID 171945481

IUPAC1-(9-benzyl-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl)-2-(4-phenylphenyl)ethanone
SMILESO=C(Cc1ccc(-c2ccccc2)cc1)C1CC2COCC(C1)N2Cc1ccccc1
InChIInChI=1S/C28H29NO2/c30-28(15-21-11-13-24(14-12-21)23-9-5-2-6-10-23)25-16-26-19-31-20-27(17-25)29(26)18-22-7-3-1-4-8-22/h1-14,25-27H,15-20H2
InChIKeyCFWQSSJURUMUHP-UHFFFAOYSA-N
MW411.55 g/mol
LogP5.14
Rot. Bonds6

About 1-(9-benzyl-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl)-2-(4-phenylphenyl)ethanone

1-(9-benzyl-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl)-2-(4-phenylphenyl)ethanone (PubChem CID 171945481) has the molecular formula C28H29NO2 and a molecular weight of 411.55 g/mol. Its IUPAC name is 1-(9-benzyl-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl)-2-(4-phenylphenyl)ethanone.

Molecular Properties

Compound Name1-(9-benzyl-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl)-2-(4-phenylphenyl)ethanone
PubChem CID171945481
Molecular FormulaC28H29NO2
Molecular Weight411.55 g/mol
Exact Mass411.22
IUPAC Name1-(9-benzyl-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl)-2-(4-phenylphenyl)ethanone
SMILESO=C(Cc1ccc(-c2ccccc2)cc1)C1CC2COCC(C1)N2Cc1ccccc1
InChIInChI=1S/C28H29NO2/c30-28(15-21-11-13-24(14-12-21)23-9-5-2-6-10-23)25-16-26-19-31-20-27(17-25)29(26)18-22-7-3-1-4-8-22/h1-14,25-27H,15-20H2
InChIKeyCFWQSSJURUMUHP-UHFFFAOYSA-N
XLogP5.14
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500411.55
LogP ≤ 55.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

2-[4-[2-(9-benzyl-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl)-2-oxoethyl]phenyl]benzonitrile
CID 171939420
1-(9-benzyl-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl)-2-(1,3-dioxolan-2-yl)ethanone
CID 171937694
1-(9-benzyl-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl)-2-(oxan-4-yl)ethanone
CID 171950745
(9-benzyl-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl)-(2-phenylphenyl)methanone
CID 171943266
1-(9-benzyl-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl)nonan-1-one
CID 171945356
(9-benzyl-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl)-(4-methylphenyl)methanone
CID 171950841
1-(9-benzyl-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl)-3-ethoxypropan-1-one
CID 171938469
6-(9-benzyl-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl)-6-oxohexanenitrile
CID 171937813
1-(9-benzyl-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl)-3,3-diethoxypropan-1-one
CID 171945307
1-(9-benzyl-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl)-3-[tert-butyl(dimethyl)silyl]oxypropan-1-one
CID 171941653
(9-benzyl-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl)-(4-ethynylphenyl)methanone
CID 171944672
1-(9-benzyl-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl)-4-[tert-butyl(dimethyl)silyl]oxybutan-1-one
CID 171948430

Frequently Asked Questions

What is the IUPAC name of 1-(9-benzyl-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl)-2-(4-phenylphenyl)ethanone?
The IUPAC name of 1-(9-benzyl-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl)-2-(4-phenylphenyl)ethanone (CID 171945481) is 1-(9-benzyl-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl)-2-(4-phenylphenyl)ethanone.
What is the SMILES notation for 1-(9-benzyl-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl)-2-(4-phenylphenyl)ethanone?
The canonical SMILES for 1-(9-benzyl-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl)-2-(4-phenylphenyl)ethanone is O=C(Cc1ccc(-c2ccccc2)cc1)C1CC2COCC(C1)N2Cc1ccccc1.
What is the InChIKey of 1-(9-benzyl-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl)-2-(4-phenylphenyl)ethanone?
The InChIKey is CFWQSSJURUMUHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29NO2/c30-28(15-21-11-13-24(14-12-21)23-9-5-2-6-10-23)25-16-26-19-31-20-27(17-25)29(26)18-22-7-3-1-4-8-22/h1-14,25-27H,15-20H2.
What are the key properties of 1-(9-benzyl-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl)-2-(4-phenylphenyl)ethanone?
1-(9-benzyl-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl)-2-(4-phenylphenyl)ethanone has a molecular weight of 411.55 g/mol, XLogP of 5.14, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(9-benzyl-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl)-2-(4-phenylphenyl)ethanone is sourced from PubChem (CID 171945481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).