4-[5-(3-amino-8-azabicyclo[3.2.1]octane-8-carbonyl)-2-naphthalen-2-ylphenyl]-2-fluorobenzonitrile

C31H26FN3O — CID 135339538

IUPAC4-[5-(3-amino-8-azabicyclo[3.2.1]octane-8-carbonyl)-2-naphthalen-2-ylphenyl]-2-fluorobenzonitrile
SMILESN#Cc1ccc(-c2cc(C(=O)N3C4CCC3CC(N)C4)ccc2-c2ccc3ccccc3c2)cc1F
InChIInChI=1S/C31H26FN3O/c32-30-15-22(7-8-24(30)18-33)29-14-23(31(36)35-26-10-11-27(35)17-25(34)16-26)9-12-28(29)21-6-5-19-3-1-2-4-20(19)13-21/h1-9,12-15,25-27H,10-11,16-17,34H2
InChIKeyOQLZCLXJGPULJM-UHFFFAOYSA-N
MW475.57 g/mol
LogP6.28
Rot. Bonds3

About 4-[5-(3-amino-8-azabicyclo[3.2.1]octane-8-carbonyl)-2-naphthalen-2-ylphenyl]-2-fluorobenzonitrile

4-[5-(3-amino-8-azabicyclo[3.2.1]octane-8-carbonyl)-2-naphthalen-2-ylphenyl]-2-fluorobenzonitrile (PubChem CID 135339538) has the molecular formula C31H26FN3O and a molecular weight of 475.57 g/mol. Its IUPAC name is 4-[5-(3-amino-8-azabicyclo[3.2.1]octane-8-carbonyl)-2-naphthalen-2-ylphenyl]-2-fluorobenzonitrile.

Molecular Properties

Compound Name4-[5-(3-amino-8-azabicyclo[3.2.1]octane-8-carbonyl)-2-naphthalen-2-ylphenyl]-2-fluorobenzonitrile
PubChem CID135339538
Molecular FormulaC31H26FN3O
Molecular Weight475.57 g/mol
Exact Mass475.21
IUPAC Name4-[5-(3-amino-8-azabicyclo[3.2.1]octane-8-carbonyl)-2-naphthalen-2-ylphenyl]-2-fluorobenzonitrile
SMILESN#Cc1ccc(-c2cc(C(=O)N3C4CCC3CC(N)C4)ccc2-c2ccc3ccccc3c2)cc1F
InChIInChI=1S/C31H26FN3O/c32-30-15-22(7-8-24(30)18-33)29-14-23(31(36)35-26-10-11-27(35)17-25(34)16-26)9-12-28(29)21-6-5-19-3-1-2-4-20(19)13-21/h1-9,12-15,25-27H,10-11,16-17,34H2
InChIKeyOQLZCLXJGPULJM-UHFFFAOYSA-N
XLogP6.28
TPSA70.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500475.57
LogP ≤ 56.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 4-[5-(3-amino-8-azabicyclo[3.2.1]octane-8-carbonyl)-2-naphthalen-2-ylphenyl]-2-fluorobenzonitrile with MolForge

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Related Compounds

N-(1-benzylpiperidin-4-yl)naphthalene-2-carboxamide
CID 16725912
N-[1-(2-phenylethyl)piperidin-4-yl]naphthalene-1-carboxamide
CID 35295787
N-[1-(2-phenylethyl)piperidin-4-yl]naphthalene-2-carboxamide
CID 35296170
N,N-Diethyl-4-(naphthalen-1-yl-piperidin-4-ylidene-methyl)-benzamide
CID 10620902
3-cyano-N-[[4-fluoro-3-[3-[[(3S)-3-methylpiperazin-1-yl]methyl]phenyl]phenyl]methyl]benzamide
CID 11249888
N-(1-(1-phenylethyl)piperidin-4-yl)-1-naphthamide
CID 44426498
N-(1-(4-phenylbutyl)piperidin-4-yl)-1-naphthamide
CID 44426502
N-(1-(1-phenylethyl)piperidin-4-yl)-2-naphthamide
CID 44426508
N-(1-(4-phenylbutyl)piperidin-4-yl)-2-naphthamide
CID 44426510
N-(piperidin-4-yl)-N-propyl-2-naphthamide
CID 45487772
N-[8-[(4-methylphenyl)methyl]-8-azabicyclo[3.2.1]octan-3-yl]naphthalene-2-carboxamide
CID 162645822
N-[8-[(4-chlorophenyl)methyl]-8-azabicyclo[3.2.1]octan-3-yl]naphthalene-2-carboxamide
CID 162654869

Frequently Asked Questions

What is the IUPAC name of 4-[5-(3-amino-8-azabicyclo[3.2.1]octane-8-carbonyl)-2-naphthalen-2-ylphenyl]-2-fluorobenzonitrile?
The IUPAC name of 4-[5-(3-amino-8-azabicyclo[3.2.1]octane-8-carbonyl)-2-naphthalen-2-ylphenyl]-2-fluorobenzonitrile (CID 135339538) is 4-[5-(3-amino-8-azabicyclo[3.2.1]octane-8-carbonyl)-2-naphthalen-2-ylphenyl]-2-fluorobenzonitrile.
What is the SMILES notation for 4-[5-(3-amino-8-azabicyclo[3.2.1]octane-8-carbonyl)-2-naphthalen-2-ylphenyl]-2-fluorobenzonitrile?
The canonical SMILES for 4-[5-(3-amino-8-azabicyclo[3.2.1]octane-8-carbonyl)-2-naphthalen-2-ylphenyl]-2-fluorobenzonitrile is N#Cc1ccc(-c2cc(C(=O)N3C4CCC3CC(N)C4)ccc2-c2ccc3ccccc3c2)cc1F.
What is the InChIKey of 4-[5-(3-amino-8-azabicyclo[3.2.1]octane-8-carbonyl)-2-naphthalen-2-ylphenyl]-2-fluorobenzonitrile?
The InChIKey is OQLZCLXJGPULJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H26FN3O/c32-30-15-22(7-8-24(30)18-33)29-14-23(31(36)35-26-10-11-27(35)17-25(34)16-26)9-12-28(29)21-6-5-19-3-1-2-4-20(19)13-21/h1-9,12-15,25-27H,10-11,16-17,34H2.
What are the key properties of 4-[5-(3-amino-8-azabicyclo[3.2.1]octane-8-carbonyl)-2-naphthalen-2-ylphenyl]-2-fluorobenzonitrile?
4-[5-(3-amino-8-azabicyclo[3.2.1]octane-8-carbonyl)-2-naphthalen-2-ylphenyl]-2-fluorobenzonitrile has a molecular weight of 475.57 g/mol, XLogP of 6.28, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-(3-amino-8-azabicyclo[3.2.1]octane-8-carbonyl)-2-naphthalen-2-ylphenyl]-2-fluorobenzonitrile is sourced from PubChem (CID 135339538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).