3-(9-benzyl-3-oxa-9-azabicyclo[3.3.1]nonane-7-carbonyl)benzonitrile

C22H22N2O2 — CID 171943764

IUPAC3-(9-benzyl-3-oxa-9-azabicyclo[3.3.1]nonane-7-carbonyl)benzonitrile
SMILESN#Cc1cccc(C(=O)C2CC3COCC(C2)N3Cc2ccccc2)c1
InChIInChI=1S/C22H22N2O2/c23-12-17-7-4-8-18(9-17)22(25)19-10-20-14-26-15-21(11-19)24(20)13-16-5-2-1-3-6-16/h1-9,19-21H,10-11,13-15H2
InChIKeyJJGHAKLSBDILHI-UHFFFAOYSA-N
MW346.43 g/mol
LogP3.42
Rot. Bonds4

About 3-(9-benzyl-3-oxa-9-azabicyclo[3.3.1]nonane-7-carbonyl)benzonitrile

3-(9-benzyl-3-oxa-9-azabicyclo[3.3.1]nonane-7-carbonyl)benzonitrile (PubChem CID 171943764) has the molecular formula C22H22N2O2 and a molecular weight of 346.43 g/mol. Its IUPAC name is 3-(9-benzyl-3-oxa-9-azabicyclo[3.3.1]nonane-7-carbonyl)benzonitrile.

Molecular Properties

Compound Name3-(9-benzyl-3-oxa-9-azabicyclo[3.3.1]nonane-7-carbonyl)benzonitrile
PubChem CID171943764
Molecular FormulaC22H22N2O2
Molecular Weight346.43 g/mol
Exact Mass346.17
IUPAC Name3-(9-benzyl-3-oxa-9-azabicyclo[3.3.1]nonane-7-carbonyl)benzonitrile
SMILESN#Cc1cccc(C(=O)C2CC3COCC(C2)N3Cc2ccccc2)c1
InChIInChI=1S/C22H22N2O2/c23-12-17-7-4-8-18(9-17)22(25)19-10-20-14-26-15-21(11-19)24(20)13-16-5-2-1-3-6-16/h1-9,19-21H,10-11,13-15H2
InChIKeyJJGHAKLSBDILHI-UHFFFAOYSA-N
XLogP3.42
TPSA53.33 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.43
LogP ≤ 53.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

(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-(difluoromethyl)phenyl]methanone
CID 171947714
(9-benzyl-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl)-(3-propan-2-ylphenyl)methanone
CID 171947789
(9-benzyl-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl)-(4-ethynylphenyl)methanone
CID 171944672
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)-(4-methylphenyl)methanone
CID 171950841
4-(9-benzyl-3-oxa-9-azabicyclo[3.3.1]nonane-7-carbonyl)-2,5-difluorobenzonitrile
CID 171939893
(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)-(4-fluoro-3,5-dimethylphenyl)methanone
CID 171948181
2-(9-benzyl-3-oxa-9-azabicyclo[3.3.1]nonane-7-carbonyl)-4-(trifluoromethyl)benzonitrile
CID 171942441
(9-benzyl-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl)-[3-(3,5-dimethylpyrazol-1-yl)phenyl]methanone
CID 171945431
(9-benzyl-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl)-[3-methyl-5-(trifluoromethyl)phenyl]methanone
CID 171949880

Frequently Asked Questions

What is the IUPAC name of 3-(9-benzyl-3-oxa-9-azabicyclo[3.3.1]nonane-7-carbonyl)benzonitrile?
The IUPAC name of 3-(9-benzyl-3-oxa-9-azabicyclo[3.3.1]nonane-7-carbonyl)benzonitrile (CID 171943764) is 3-(9-benzyl-3-oxa-9-azabicyclo[3.3.1]nonane-7-carbonyl)benzonitrile.
What is the SMILES notation for 3-(9-benzyl-3-oxa-9-azabicyclo[3.3.1]nonane-7-carbonyl)benzonitrile?
The canonical SMILES for 3-(9-benzyl-3-oxa-9-azabicyclo[3.3.1]nonane-7-carbonyl)benzonitrile is N#Cc1cccc(C(=O)C2CC3COCC(C2)N3Cc2ccccc2)c1.
What is the InChIKey of 3-(9-benzyl-3-oxa-9-azabicyclo[3.3.1]nonane-7-carbonyl)benzonitrile?
The InChIKey is JJGHAKLSBDILHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N2O2/c23-12-17-7-4-8-18(9-17)22(25)19-10-20-14-26-15-21(11-19)24(20)13-16-5-2-1-3-6-16/h1-9,19-21H,10-11,13-15H2.
What are the key properties of 3-(9-benzyl-3-oxa-9-azabicyclo[3.3.1]nonane-7-carbonyl)benzonitrile?
3-(9-benzyl-3-oxa-9-azabicyclo[3.3.1]nonane-7-carbonyl)benzonitrile has a molecular weight of 346.43 g/mol, XLogP of 3.42, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(9-benzyl-3-oxa-9-azabicyclo[3.3.1]nonane-7-carbonyl)benzonitrile is sourced from PubChem (CID 171943764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).