5-(8-benzyl-8-azabicyclo[3.2.1]octane-3-carbonyl)-2-fluorobenzonitrile

C22H21FN2O — CID 171946788

IUPAC5-(8-benzyl-8-azabicyclo[3.2.1]octane-3-carbonyl)-2-fluorobenzonitrile
SMILESN#Cc1cc(C(=O)C2CC3CCC(C2)N3Cc2ccccc2)ccc1F
InChIInChI=1S/C22H21FN2O/c23-21-9-6-16(10-18(21)13-24)22(26)17-11-19-7-8-20(12-17)25(19)14-15-4-2-1-3-5-15/h1-6,9-10,17,19-20H,7-8,11-12,14H2
InChIKeyAMHOFIVPOCNMQD-UHFFFAOYSA-N
MW348.42 g/mol
LogP4.32
Rot. Bonds4

About 5-(8-benzyl-8-azabicyclo[3.2.1]octane-3-carbonyl)-2-fluorobenzonitrile

5-(8-benzyl-8-azabicyclo[3.2.1]octane-3-carbonyl)-2-fluorobenzonitrile (PubChem CID 171946788) has the molecular formula C22H21FN2O and a molecular weight of 348.42 g/mol. Its IUPAC name is 5-(8-benzyl-8-azabicyclo[3.2.1]octane-3-carbonyl)-2-fluorobenzonitrile.

Molecular Properties

Compound Name5-(8-benzyl-8-azabicyclo[3.2.1]octane-3-carbonyl)-2-fluorobenzonitrile
PubChem CID171946788
Molecular FormulaC22H21FN2O
Molecular Weight348.42 g/mol
Exact Mass348.16
IUPAC Name5-(8-benzyl-8-azabicyclo[3.2.1]octane-3-carbonyl)-2-fluorobenzonitrile
SMILESN#Cc1cc(C(=O)C2CC3CCC(C2)N3Cc2ccccc2)ccc1F
InChIInChI=1S/C22H21FN2O/c23-21-9-6-16(10-18(21)13-24)22(26)17-11-19-7-8-20(12-17)25(19)14-15-4-2-1-3-5-15/h1-6,9-10,17,19-20H,7-8,11-12,14H2
InChIKeyAMHOFIVPOCNMQD-UHFFFAOYSA-N
XLogP4.32
TPSA44.10 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.42
LogP ≤ 54.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 5-(8-benzyl-8-azabicyclo[3.2.1]octane-3-carbonyl)-2-fluorobenzonitrile 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-(9-benzyl-9-azabicyclo[3.3.1]nonane-3-carbonyl)-4,5-difluorobenzonitrile
CID 171939834
2-(8-benzyl-8-azabicyclo[3.2.1]octane-3-carbonyl)benzonitrile
CID 171943623
2-fluoro-5-(8-methyl-8-azabicyclo[3.2.1]octane-3-carbonyl)benzonitrile
CID 171946784
2-(8-benzyl-8-azabicyclo[3.2.1]octane-3-carbonyl)-6-fluorobenzonitrile
CID 171946638
4-(9-benzyl-3-oxa-9-azabicyclo[3.3.1]nonane-7-carbonyl)-2,5-difluorobenzonitrile
CID 171939893
(8-benzyl-8-azabicyclo[3.2.1]octan-3-yl)-(2,3,5,6-tetrafluorophenyl)methanone
CID 171941142
(8-benzyl-8-azabicyclo[3.2.1]octan-3-yl)-(3,4-difluoro-2-methylphenyl)methanone
CID 171947479
(8-benzyl-8-azabicyclo[3.2.1]octan-3-yl)-(3-fluoro-5-methoxyphenyl)methanone
CID 171947381
(8-benzyl-8-azabicyclo[3.2.1]octan-3-yl)-(4-fluoro-2-methylphenyl)methanone
CID 171945071
5-(9-benzyl-9-azabicyclo[3.3.1]nonane-3-carbonyl)pyridine-2-carbonitrile
CID 171944128
(8-benzyl-8-azabicyclo[3.2.1]octan-3-yl)-(2-methoxyquinolin-6-yl)methanone
CID 171943100
6-(8-benzyl-8-azabicyclo[3.2.1]octane-3-carbonyl)pyridine-2-carbonitrile
CID 171943972

Frequently Asked Questions

What is the IUPAC name of 5-(8-benzyl-8-azabicyclo[3.2.1]octane-3-carbonyl)-2-fluorobenzonitrile?
The IUPAC name of 5-(8-benzyl-8-azabicyclo[3.2.1]octane-3-carbonyl)-2-fluorobenzonitrile (CID 171946788) is 5-(8-benzyl-8-azabicyclo[3.2.1]octane-3-carbonyl)-2-fluorobenzonitrile.
What is the SMILES notation for 5-(8-benzyl-8-azabicyclo[3.2.1]octane-3-carbonyl)-2-fluorobenzonitrile?
The canonical SMILES for 5-(8-benzyl-8-azabicyclo[3.2.1]octane-3-carbonyl)-2-fluorobenzonitrile is N#Cc1cc(C(=O)C2CC3CCC(C2)N3Cc2ccccc2)ccc1F.
What is the InChIKey of 5-(8-benzyl-8-azabicyclo[3.2.1]octane-3-carbonyl)-2-fluorobenzonitrile?
The InChIKey is AMHOFIVPOCNMQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21FN2O/c23-21-9-6-16(10-18(21)13-24)22(26)17-11-19-7-8-20(12-17)25(19)14-15-4-2-1-3-5-15/h1-6,9-10,17,19-20H,7-8,11-12,14H2.
What are the key properties of 5-(8-benzyl-8-azabicyclo[3.2.1]octane-3-carbonyl)-2-fluorobenzonitrile?
5-(8-benzyl-8-azabicyclo[3.2.1]octane-3-carbonyl)-2-fluorobenzonitrile has a molecular weight of 348.42 g/mol, XLogP of 4.32, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(8-benzyl-8-azabicyclo[3.2.1]octane-3-carbonyl)-2-fluorobenzonitrile is sourced from PubChem (CID 171946788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).