4-(9-benzyl-3-oxa-9-azabicyclo[3.3.1]nonane-7-carbonyl)-2-methoxybenzonitrile

C23H24N2O3 — CID 171939743

IUPAC4-(9-benzyl-3-oxa-9-azabicyclo[3.3.1]nonane-7-carbonyl)-2-methoxybenzonitrile
SMILESCOc1cc(C(=O)C2CC3COCC(C2)N3Cc2ccccc2)ccc1C#N
InChIInChI=1S/C23H24N2O3/c1-27-22-11-17(7-8-18(22)12-24)23(26)19-9-20-14-28-15-21(10-19)25(20)13-16-5-3-2-4-6-16/h2-8,11,19-21H,9-10,13-15H2,1H3
InChIKeyREYAKWNHWXSBSX-UHFFFAOYSA-N
MW376.46 g/mol
LogP3.43
Rot. Bonds5

About 4-(9-benzyl-3-oxa-9-azabicyclo[3.3.1]nonane-7-carbonyl)-2-methoxybenzonitrile

4-(9-benzyl-3-oxa-9-azabicyclo[3.3.1]nonane-7-carbonyl)-2-methoxybenzonitrile (PubChem CID 171939743) has the molecular formula C23H24N2O3 and a molecular weight of 376.46 g/mol. Its IUPAC name is 4-(9-benzyl-3-oxa-9-azabicyclo[3.3.1]nonane-7-carbonyl)-2-methoxybenzonitrile.

Molecular Properties

Compound Name4-(9-benzyl-3-oxa-9-azabicyclo[3.3.1]nonane-7-carbonyl)-2-methoxybenzonitrile
PubChem CID171939743
Molecular FormulaC23H24N2O3
Molecular Weight376.46 g/mol
Exact Mass376.18
IUPAC Name4-(9-benzyl-3-oxa-9-azabicyclo[3.3.1]nonane-7-carbonyl)-2-methoxybenzonitrile
SMILESCOc1cc(C(=O)C2CC3COCC(C2)N3Cc2ccccc2)ccc1C#N
InChIInChI=1S/C23H24N2O3/c1-27-22-11-17(7-8-18(22)12-24)23(26)19-9-20-14-28-15-21(10-19)25(20)13-16-5-3-2-4-6-16/h2-8,11,19-21H,9-10,13-15H2,1H3
InChIKeyREYAKWNHWXSBSX-UHFFFAOYSA-N
XLogP3.43
TPSA62.56 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.46
LogP ≤ 53.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

3-(9-benzyl-3-oxa-9-azabicyclo[3.3.1]nonane-7-carbonyl)benzonitrile
CID 171943764
(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)-(4-methylphenyl)methanone
CID 171950841
(9-benzyl-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl)-(4-fluoro-3,5-dimethylphenyl)methanone
CID 171948181
4-(9-benzyl-3-oxa-9-azabicyclo[3.3.1]nonane-7-carbonyl)-2,5-difluorobenzonitrile
CID 171939893
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)-(4-ethynylphenyl)methanone
CID 171944672
(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-propan-2-ylphenyl)methanone
CID 171947789
(9-benzyl-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl)-[3,5-bis(trifluoromethyl)phenyl]methanone
CID 171939643
9H-fluoren-9-ylmethyl 7-(4-cyano-3-phenylmethoxybenzoyl)-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171939171
(9-benzyl-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl)-[3-(difluoromethyl)phenyl]methanone
CID 171947714

Frequently Asked Questions

What is the IUPAC name of 4-(9-benzyl-3-oxa-9-azabicyclo[3.3.1]nonane-7-carbonyl)-2-methoxybenzonitrile?
The IUPAC name of 4-(9-benzyl-3-oxa-9-azabicyclo[3.3.1]nonane-7-carbonyl)-2-methoxybenzonitrile (CID 171939743) is 4-(9-benzyl-3-oxa-9-azabicyclo[3.3.1]nonane-7-carbonyl)-2-methoxybenzonitrile.
What is the SMILES notation for 4-(9-benzyl-3-oxa-9-azabicyclo[3.3.1]nonane-7-carbonyl)-2-methoxybenzonitrile?
The canonical SMILES for 4-(9-benzyl-3-oxa-9-azabicyclo[3.3.1]nonane-7-carbonyl)-2-methoxybenzonitrile is COc1cc(C(=O)C2CC3COCC(C2)N3Cc2ccccc2)ccc1C#N.
What is the InChIKey of 4-(9-benzyl-3-oxa-9-azabicyclo[3.3.1]nonane-7-carbonyl)-2-methoxybenzonitrile?
The InChIKey is REYAKWNHWXSBSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24N2O3/c1-27-22-11-17(7-8-18(22)12-24)23(26)19-9-20-14-28-15-21(10-19)25(20)13-16-5-3-2-4-6-16/h2-8,11,19-21H,9-10,13-15H2,1H3.
What are the key properties of 4-(9-benzyl-3-oxa-9-azabicyclo[3.3.1]nonane-7-carbonyl)-2-methoxybenzonitrile?
4-(9-benzyl-3-oxa-9-azabicyclo[3.3.1]nonane-7-carbonyl)-2-methoxybenzonitrile has a molecular weight of 376.46 g/mol, XLogP of 3.43, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(9-benzyl-3-oxa-9-azabicyclo[3.3.1]nonane-7-carbonyl)-2-methoxybenzonitrile is sourced from PubChem (CID 171939743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).