1-(9-benzyl-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl)nonan-1-one

C23H35NO2 — CID 171945356

IUPAC1-(9-benzyl-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl)nonan-1-one
SMILESCCCCCCCCC(=O)C1CC2COCC(C1)N2Cc1ccccc1
InChIInChI=1S/C23H35NO2/c1-2-3-4-5-6-10-13-23(25)20-14-21-17-26-18-22(15-20)24(21)16-19-11-8-7-9-12-19/h7-9,11-12,20-22H,2-6,10,13-18H2,1H3
InChIKeyRRTMTBNECHSGDN-UHFFFAOYSA-N
MW357.54 g/mol
LogP4.99
Rot. Bonds10

About 1-(9-benzyl-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl)nonan-1-one

1-(9-benzyl-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl)nonan-1-one (PubChem CID 171945356) has the molecular formula C23H35NO2 and a molecular weight of 357.54 g/mol. Its IUPAC name is 1-(9-benzyl-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl)nonan-1-one.

Molecular Properties

Compound Name1-(9-benzyl-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl)nonan-1-one
PubChem CID171945356
Molecular FormulaC23H35NO2
Molecular Weight357.54 g/mol
Exact Mass357.27
IUPAC Name1-(9-benzyl-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl)nonan-1-one
SMILESCCCCCCCCC(=O)C1CC2COCC(C1)N2Cc1ccccc1
InChIInChI=1S/C23H35NO2/c1-2-3-4-5-6-10-13-23(25)20-14-21-17-26-18-22(15-20)24(21)16-19-11-8-7-9-12-19/h7-9,11-12,20-22H,2-6,10,13-18H2,1H3
InChIKeyRRTMTBNECHSGDN-UHFFFAOYSA-N
XLogP4.99
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.54
LogP ≤ 54.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

Morpholine, (1-acetyl-2-phenylethylene)di-
CID 95378
4,4-Dimethyl-1,2-di(4-morpholinyl)-1-phenyl-3-pentanone
CID 234166
(1R,2S)-4,4-dimethyl-1,2-dimorpholin-4-yl-1-phenylpentan-3-one
CID 3246122
ethyl 2-[(1R)-1-phenylethyl]-2-azabicyclo[2.2.2]oct-5-ene-3-carboxylate
CID 118940563
(3S,4R)-3,4-dimorpholin-4-yl-4-phenylbutan-2-one
CID 680063
1-{3-Oxa-9-azabicyclo[3.3.1]nonan-9-YL}-2-phenylbutan-1-one
CID 71795895
ethyl (1R,3S,4S)-2-benzyl-5-fluoro-2-azabicyclo[2.2.2]octane-3-carboxylate
CID 44129147
ethyl (1R,3R,4S,5R)-5-fluoro-2-[(1S)-1-phenylethyl]-2-azabicyclo[2.2.2]octane-3-carboxylate
CID 57938820
9-[(4-Fluorophenyl)methyl]-3-oxa-9-azabicyclo[3.3.1]nonan-7-one
CID 67845870
9-[(3-Fluorophenyl)methyl]-3-oxa-9-azabicyclo[3.3.1]nonan-7-one
CID 67845871
9-[(2-Fluorophenyl)methyl]-3-oxa-9-azabicyclo[3.3.1]nonan-7-one
CID 67846043
ethyl (1R,3R,4S,5R)-5-fluoro-2-[(1R)-1-phenylethyl]-2-azabicyclo[2.2.2]octane-3-carboxylate
CID 70952033

Frequently Asked Questions

What is the IUPAC name of 1-(9-benzyl-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl)nonan-1-one?
The IUPAC name of 1-(9-benzyl-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl)nonan-1-one (CID 171945356) is 1-(9-benzyl-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl)nonan-1-one.
What is the SMILES notation for 1-(9-benzyl-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl)nonan-1-one?
The canonical SMILES for 1-(9-benzyl-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl)nonan-1-one is CCCCCCCCC(=O)C1CC2COCC(C1)N2Cc1ccccc1.
What is the InChIKey of 1-(9-benzyl-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl)nonan-1-one?
The InChIKey is RRTMTBNECHSGDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H35NO2/c1-2-3-4-5-6-10-13-23(25)20-14-21-17-26-18-22(15-20)24(21)16-19-11-8-7-9-12-19/h7-9,11-12,20-22H,2-6,10,13-18H2,1H3.
What are the key properties of 1-(9-benzyl-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl)nonan-1-one?
1-(9-benzyl-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl)nonan-1-one has a molecular weight of 357.54 g/mol, XLogP of 4.99, 10 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)nonan-1-one is sourced from PubChem (CID 171945356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).