4-[5-(3-amino-8-azabicyclo[3.2.1]octane-8-carbonyl)-2-(1,3-dihydro-2-benzofuran-5-yl)phenyl]-2-fluorobenzonitrile

C29H26FN3O2 — CID 135339578

IUPAC4-[5-(3-amino-8-azabicyclo[3.2.1]octane-8-carbonyl)-2-(1,3-dihydro-2-benzofuran-5-yl)phenyl]-2-fluorobenzonitrile
SMILESN#Cc1ccc(-c2cc(C(=O)N3C4CCC3CC(N)C4)ccc2-c2ccc3c(c2)COC3)cc1F
InChIInChI=1S/C29H26FN3O2/c30-28-11-18(1-3-20(28)14-31)27-10-19(29(34)33-24-6-7-25(33)13-23(32)12-24)5-8-26(27)17-2-4-21-15-35-16-22(21)9-17/h1-5,8-11,23-25H,6-7,12-13,15-16,32H2
InChIKeyQJDSRKFVMGTKOY-UHFFFAOYSA-N
MW467.54 g/mol
LogP5.16
Rot. Bonds3

About 4-[5-(3-amino-8-azabicyclo[3.2.1]octane-8-carbonyl)-2-(1,3-dihydro-2-benzofuran-5-yl)phenyl]-2-fluorobenzonitrile

4-[5-(3-amino-8-azabicyclo[3.2.1]octane-8-carbonyl)-2-(1,3-dihydro-2-benzofuran-5-yl)phenyl]-2-fluorobenzonitrile (PubChem CID 135339578) has the molecular formula C29H26FN3O2 and a molecular weight of 467.54 g/mol. Its IUPAC name is 4-[5-(3-amino-8-azabicyclo[3.2.1]octane-8-carbonyl)-2-(1,3-dihydro-2-benzofuran-5-yl)phenyl]-2-fluorobenzonitrile.

Molecular Properties

Compound Name4-[5-(3-amino-8-azabicyclo[3.2.1]octane-8-carbonyl)-2-(1,3-dihydro-2-benzofuran-5-yl)phenyl]-2-fluorobenzonitrile
PubChem CID135339578
Molecular FormulaC29H26FN3O2
Molecular Weight467.54 g/mol
Exact Mass467.20
IUPAC Name4-[5-(3-amino-8-azabicyclo[3.2.1]octane-8-carbonyl)-2-(1,3-dihydro-2-benzofuran-5-yl)phenyl]-2-fluorobenzonitrile
SMILESN#Cc1ccc(-c2cc(C(=O)N3C4CCC3CC(N)C4)ccc2-c2ccc3c(c2)COC3)cc1F
InChIInChI=1S/C29H26FN3O2/c30-28-11-18(1-3-20(28)14-31)27-10-19(29(34)33-24-6-7-25(33)13-23(32)12-24)5-8-26(27)17-2-4-21-15-35-16-22(21)9-17/h1-5,8-11,23-25H,6-7,12-13,15-16,32H2
InChIKeyQJDSRKFVMGTKOY-UHFFFAOYSA-N
XLogP5.16
TPSA79.35 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500467.54
LogP ≤ 55.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 4-[5-(3-amino-8-azabicyclo[3.2.1]octane-8-carbonyl)-2-(1,3-dihydro-2-benzofuran-5-yl)phenyl]-2-fluorobenzonitrile with MolForge

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Related Compounds

US10723742, Example 143
CID 135339349
US10723742, Example 28
CID 135339419
US10723742, Example 22
CID 135339512
US10723742, Example 226
CID 155883766
US11510915, Example 155
CID 166594674
(+-)-N-{[4-(aminomethyl)-2,6-dimethylphenyl]-methyl}-12-(2-cyano-4-fluorophenyl)-15-oxatetracyclo[6.6.1.02,7.09,14] pentadeca-2,4,6,9,11,13-hexaene-4-carboxamide and (+-)-N-{[4-(aminomethyl)-2,6-dimethylphenyl]methyl}-11-(2-cyano-4-fluorophenyl)-15-oxatetracyclo-[6.6.1.02,7.09,14] pentadeca-2,4,6,9,11,13-hexaene-4-carboxamide
CID 124131782
US10723742, Example 82
CID 135339357
US10723742, Example 85
CID 135339404
US10723742, Example 27
CID 135339475
US11510915, Example 140
CID 135339485
US10723742, Example 20
CID 135339505
US10723742, Example 112
CID 135339531

Frequently Asked Questions

What is the IUPAC name of 4-[5-(3-amino-8-azabicyclo[3.2.1]octane-8-carbonyl)-2-(1,3-dihydro-2-benzofuran-5-yl)phenyl]-2-fluorobenzonitrile?
The IUPAC name of 4-[5-(3-amino-8-azabicyclo[3.2.1]octane-8-carbonyl)-2-(1,3-dihydro-2-benzofuran-5-yl)phenyl]-2-fluorobenzonitrile (CID 135339578) is 4-[5-(3-amino-8-azabicyclo[3.2.1]octane-8-carbonyl)-2-(1,3-dihydro-2-benzofuran-5-yl)phenyl]-2-fluorobenzonitrile.
What is the SMILES notation for 4-[5-(3-amino-8-azabicyclo[3.2.1]octane-8-carbonyl)-2-(1,3-dihydro-2-benzofuran-5-yl)phenyl]-2-fluorobenzonitrile?
The canonical SMILES for 4-[5-(3-amino-8-azabicyclo[3.2.1]octane-8-carbonyl)-2-(1,3-dihydro-2-benzofuran-5-yl)phenyl]-2-fluorobenzonitrile is N#Cc1ccc(-c2cc(C(=O)N3C4CCC3CC(N)C4)ccc2-c2ccc3c(c2)COC3)cc1F.
What is the InChIKey of 4-[5-(3-amino-8-azabicyclo[3.2.1]octane-8-carbonyl)-2-(1,3-dihydro-2-benzofuran-5-yl)phenyl]-2-fluorobenzonitrile?
The InChIKey is QJDSRKFVMGTKOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H26FN3O2/c30-28-11-18(1-3-20(28)14-31)27-10-19(29(34)33-24-6-7-25(33)13-23(32)12-24)5-8-26(27)17-2-4-21-15-35-16-22(21)9-17/h1-5,8-11,23-25H,6-7,12-13,15-16,32H2.
What are the key properties of 4-[5-(3-amino-8-azabicyclo[3.2.1]octane-8-carbonyl)-2-(1,3-dihydro-2-benzofuran-5-yl)phenyl]-2-fluorobenzonitrile?
4-[5-(3-amino-8-azabicyclo[3.2.1]octane-8-carbonyl)-2-(1,3-dihydro-2-benzofuran-5-yl)phenyl]-2-fluorobenzonitrile has a molecular weight of 467.54 g/mol, XLogP of 5.16, 3 rotatable bonds, 1 hydrogen bond donors, and 4 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-(1,3-dihydro-2-benzofuran-5-yl)phenyl]-2-fluorobenzonitrile is sourced from PubChem (CID 135339578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).