(9-benzyl-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl)-(4-methylphenyl)methanone

C22H25NO2 — CID 171950841

IUPAC(9-benzyl-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl)-(4-methylphenyl)methanone
SMILESCc1ccc(C(=O)C2CC3COCC(C2)N3Cc2ccccc2)cc1
InChIInChI=1S/C22H25NO2/c1-16-7-9-18(10-8-16)22(24)19-11-20-14-25-15-21(12-19)23(20)13-17-5-3-2-4-6-17/h2-10,19-21H,11-15H2,1H3
InChIKeyZJSSGMSVCYCEFL-UHFFFAOYSA-N
MW335.45 g/mol
LogP3.86
Rot. Bonds4

About (9-benzyl-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl)-(4-methylphenyl)methanone

(9-benzyl-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl)-(4-methylphenyl)methanone (PubChem CID 171950841) has the molecular formula C22H25NO2 and a molecular weight of 335.45 g/mol. Its IUPAC name is (9-benzyl-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl)-(4-methylphenyl)methanone.

Molecular Properties

Compound Name(9-benzyl-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl)-(4-methylphenyl)methanone
PubChem CID171950841
Molecular FormulaC22H25NO2
Molecular Weight335.45 g/mol
Exact Mass335.19
IUPAC Name(9-benzyl-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl)-(4-methylphenyl)methanone
SMILESCc1ccc(C(=O)C2CC3COCC(C2)N3Cc2ccccc2)cc1
InChIInChI=1S/C22H25NO2/c1-16-7-9-18(10-8-16)22(24)19-11-20-14-25-15-21(12-19)23(20)13-17-5-3-2-4-6-17/h2-10,19-21H,11-15H2,1H3
InChIKeyZJSSGMSVCYCEFL-UHFFFAOYSA-N
XLogP3.86
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.45
LogP ≤ 53.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

(9-benzyl-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl)-(4-ethynylphenyl)methanone
CID 171944672
(9-benzyl-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl)-(4-fluoro-3,5-dimethylphenyl)methanone
CID 171948181
(9-benzyl-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl)-(4-hexylphenyl)methanone
CID 171943016
(9-benzyl-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl)-[3-methyl-5-(trifluoromethyl)phenyl]methanone
CID 171949880
(9-benzyl-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl)-(6-methoxy-3-pyridinyl)methanone
CID 171943565
(9-benzyl-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl)-(3-fluorophenyl)methanone
CID 171950932
(9-benzyl-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl)-[3,5-bis(trifluoromethyl)phenyl]methanone
CID 171939643
(9-benzyl-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl)-(2,3-dimethylphenyl)methanone
CID 171944547
(9-benzyl-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl)-(3-propan-2-ylphenyl)methanone
CID 171947789
4-(9-benzyl-3-oxa-9-azabicyclo[3.3.1]nonane-7-carbonyl)-2-methoxybenzonitrile
CID 171939743
(9-benzyl-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl)-(3,4-difluoro-2-methylphenyl)methanone
CID 171947495
3-(9-benzyl-3-oxa-9-azabicyclo[3.3.1]nonane-7-carbonyl)benzonitrile
CID 171943764

Frequently Asked Questions

What is the IUPAC name of (9-benzyl-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl)-(4-methylphenyl)methanone?
The IUPAC name of (9-benzyl-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl)-(4-methylphenyl)methanone (CID 171950841) is (9-benzyl-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl)-(4-methylphenyl)methanone.
What is the SMILES notation for (9-benzyl-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl)-(4-methylphenyl)methanone?
The canonical SMILES for (9-benzyl-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl)-(4-methylphenyl)methanone is Cc1ccc(C(=O)C2CC3COCC(C2)N3Cc2ccccc2)cc1.
What is the InChIKey of (9-benzyl-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl)-(4-methylphenyl)methanone?
The InChIKey is ZJSSGMSVCYCEFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25NO2/c1-16-7-9-18(10-8-16)22(24)19-11-20-14-25-15-21(12-19)23(20)13-17-5-3-2-4-6-17/h2-10,19-21H,11-15H2,1H3.
What are the key properties of (9-benzyl-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl)-(4-methylphenyl)methanone?
(9-benzyl-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl)-(4-methylphenyl)methanone has a molecular weight of 335.45 g/mol, XLogP of 3.86, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (9-benzyl-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl)-(4-methylphenyl)methanone is sourced from PubChem (CID 171950841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).