4-(7-hydroxy-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl)-2-phenylmethoxybenzonitrile

C21H22N2O3 — CID 171953386

IUPAC4-(7-hydroxy-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl)-2-phenylmethoxybenzonitrile
SMILESN#Cc1ccc(C2(O)CC3COCC(C2)N3)cc1OCc1ccccc1
InChIInChI=1S/C21H22N2O3/c22-11-16-6-7-17(8-20(16)26-12-15-4-2-1-3-5-15)21(24)9-18-13-25-14-19(10-21)23-18/h1-8,18-19,23-24H,9-10,12-14H2
InChIKeyJLTZAQQWPBTKSV-UHFFFAOYSA-N
MW350.42 g/mol
LogP2.48
Rot. Bonds4

About 4-(7-hydroxy-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl)-2-phenylmethoxybenzonitrile

4-(7-hydroxy-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl)-2-phenylmethoxybenzonitrile (PubChem CID 171953386) has the molecular formula C21H22N2O3 and a molecular weight of 350.42 g/mol. Its IUPAC name is 4-(7-hydroxy-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl)-2-phenylmethoxybenzonitrile.

Molecular Properties

Compound Name4-(7-hydroxy-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl)-2-phenylmethoxybenzonitrile
PubChem CID171953386
Molecular FormulaC21H22N2O3
Molecular Weight350.42 g/mol
Exact Mass350.16
IUPAC Name4-(7-hydroxy-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl)-2-phenylmethoxybenzonitrile
SMILESN#Cc1ccc(C2(O)CC3COCC(C2)N3)cc1OCc1ccccc1
InChIInChI=1S/C21H22N2O3/c22-11-16-6-7-17(8-20(16)26-12-15-4-2-1-3-5-15)21(24)9-18-13-25-14-19(10-21)23-18/h1-8,18-19,23-24H,9-10,12-14H2
InChIKeyJLTZAQQWPBTKSV-UHFFFAOYSA-N
XLogP2.48
TPSA74.51 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.42
LogP ≤ 52.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 4-(7-hydroxy-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl)-2-phenylmethoxybenzonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[(7-hydroxy-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl)methyl]benzonitrile
CID 171960760
3-phenylmethoxynaphthalene-2-carbonitrile
CID 86260131
4-(aminomethyl)-2-phenylmethoxybenzonitrile
CID 22476142
2-phenylmethoxybenzonitrile;propane
CID 142369146
4-(9-benzyl-3-oxa-9-azabicyclo[3.3.1]non-6-en-7-yl)-2-phenylmethoxybenzonitrile
CID 171967142
4-nitro-2-phenylmethoxybenzonitrile
CID 11780048
9H-fluoren-9-ylmethyl 7-(4-cyano-3-phenylmethoxybenzoyl)-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171939171
9-benzyl-7-(3-phenylmethoxyphenyl)-3-oxa-9-azabicyclo[3.3.1]nonan-7-ol
CID 171953338
4-azido-2-phenylmethoxybenzonitrile
CID 150250113
2-(2-cyano-5-phenylmethoxyphenoxy)acetic acid
CID 70080910
2-cyano-N-(4-cyano-3-phenylmethoxyphenyl)acetamide
CID 168523947
4-phenylmethoxynaphthalene-1-carbonitrile
CID 23318695

Frequently Asked Questions

What is the IUPAC name of 4-(7-hydroxy-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl)-2-phenylmethoxybenzonitrile?
The IUPAC name of 4-(7-hydroxy-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl)-2-phenylmethoxybenzonitrile (CID 171953386) is 4-(7-hydroxy-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl)-2-phenylmethoxybenzonitrile.
What is the SMILES notation for 4-(7-hydroxy-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl)-2-phenylmethoxybenzonitrile?
The canonical SMILES for 4-(7-hydroxy-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl)-2-phenylmethoxybenzonitrile is N#Cc1ccc(C2(O)CC3COCC(C2)N3)cc1OCc1ccccc1.
What is the InChIKey of 4-(7-hydroxy-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl)-2-phenylmethoxybenzonitrile?
The InChIKey is JLTZAQQWPBTKSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N2O3/c22-11-16-6-7-17(8-20(16)26-12-15-4-2-1-3-5-15)21(24)9-18-13-25-14-19(10-21)23-18/h1-8,18-19,23-24H,9-10,12-14H2.
What are the key properties of 4-(7-hydroxy-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl)-2-phenylmethoxybenzonitrile?
4-(7-hydroxy-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl)-2-phenylmethoxybenzonitrile has a molecular weight of 350.42 g/mol, XLogP of 2.48, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(7-hydroxy-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl)-2-phenylmethoxybenzonitrile is sourced from PubChem (CID 171953386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).