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

C21H29NO3 — CID 171950745

IUPAC1-(9-benzyl-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl)-2-(oxan-4-yl)ethanone
SMILESO=C(CC1CCOCC1)C1CC2COCC(C1)N2Cc1ccccc1
InChIInChI=1S/C21H29NO3/c23-21(10-16-6-8-24-9-7-16)18-11-19-14-25-15-20(12-18)22(19)13-17-4-2-1-3-5-17/h1-5,16,18-20H,6-15H2
InChIKeyKAEIGHGRIRGFBM-UHFFFAOYSA-N
MW343.47 g/mol
LogP3.05
Rot. Bonds5

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

1-(9-benzyl-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl)-2-(oxan-4-yl)ethanone (PubChem CID 171950745) has the molecular formula C21H29NO3 and a molecular weight of 343.47 g/mol. Its IUPAC name is 1-(9-benzyl-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl)-2-(oxan-4-yl)ethanone.

Molecular Properties

Compound Name1-(9-benzyl-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl)-2-(oxan-4-yl)ethanone
PubChem CID171950745
Molecular FormulaC21H29NO3
Molecular Weight343.47 g/mol
Exact Mass343.21
IUPAC Name1-(9-benzyl-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl)-2-(oxan-4-yl)ethanone
SMILESO=C(CC1CCOCC1)C1CC2COCC(C1)N2Cc1ccccc1
InChIInChI=1S/C21H29NO3/c23-21(10-16-6-8-24-9-7-16)18-11-19-14-25-15-20(12-18)22(19)13-17-4-2-1-3-5-17/h1-5,16,18-20H,6-15H2
InChIKeyKAEIGHGRIRGFBM-UHFFFAOYSA-N
XLogP3.05
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.47
LogP ≤ 53.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 1-(9-benzyl-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl)-2-(oxan-4-yl)ethanone with MolForge

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Related Compounds

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-(4-phenylphenyl)ethanone
CID 171945481
1-(9-benzyl-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl)nonan-1-one
CID 171945356
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
(9-benzyl-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl)-(4-methylphenyl)methanone
CID 171950841
(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)-3-[tert-butyl(dimethyl)silyl]oxypropan-1-one
CID 171941653
(9-benzyl-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl)methanethiol
CID 171937335
(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-(oxan-4-yl)ethanone?
The IUPAC name of 1-(9-benzyl-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl)-2-(oxan-4-yl)ethanone (CID 171950745) is 1-(9-benzyl-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl)-2-(oxan-4-yl)ethanone.
What is the SMILES notation for 1-(9-benzyl-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl)-2-(oxan-4-yl)ethanone?
The canonical SMILES for 1-(9-benzyl-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl)-2-(oxan-4-yl)ethanone is O=C(CC1CCOCC1)C1CC2COCC(C1)N2Cc1ccccc1.
What is the InChIKey of 1-(9-benzyl-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl)-2-(oxan-4-yl)ethanone?
The InChIKey is KAEIGHGRIRGFBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29NO3/c23-21(10-16-6-8-24-9-7-16)18-11-19-14-25-15-20(12-18)22(19)13-17-4-2-1-3-5-17/h1-5,16,18-20H,6-15H2.
What are the key properties of 1-(9-benzyl-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl)-2-(oxan-4-yl)ethanone?
1-(9-benzyl-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl)-2-(oxan-4-yl)ethanone has a molecular weight of 343.47 g/mol, XLogP of 3.05, 5 rotatable bonds, 0 hydrogen bond donors, and 4 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-(oxan-4-yl)ethanone is sourced from PubChem (CID 171950745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).