4-[5-[[(1S,2S,4R)-2-amino-7-azabicyclo[2.2.1]heptan-7-yl]methyl]-2-propan-2-yloxyphenyl]-2-fluorobenzonitrile

C23H26FN3O — CID 171773575

IUPAC4-[5-[[(1S,2S,4R)-2-amino-7-azabicyclo[2.2.1]heptan-7-yl]methyl]-2-propan-2-yloxyphenyl]-2-fluorobenzonitrile
SMILESCC(C)Oc1ccc(CN2[C@@H]3CC[C@H]2[C@@H](N)C3)cc1-c1ccc(C#N)c(F)c1
InChIInChI=1S/C23H26FN3O/c1-14(2)28-23-8-3-15(13-27-18-6-7-22(27)21(26)11-18)9-19(23)16-4-5-17(12-25)20(24)10-16/h3-5,8-10,14,18,21-22H,6-7,11,13,26H2,1-2H3/t18-,21+,22+/m1/s1
InChIKeyUOWONAQWSWLJON-COPCDDAFSA-N
MW379.48 g/mol
LogP4.22
Rot. Bonds5

About 4-[5-[[(1S,2S,4R)-2-amino-7-azabicyclo[2.2.1]heptan-7-yl]methyl]-2-propan-2-yloxyphenyl]-2-fluorobenzonitrile

4-[5-[[(1S,2S,4R)-2-amino-7-azabicyclo[2.2.1]heptan-7-yl]methyl]-2-propan-2-yloxyphenyl]-2-fluorobenzonitrile (PubChem CID 171773575) has the molecular formula C23H26FN3O and a molecular weight of 379.48 g/mol. Its IUPAC name is 4-[5-[[(1S,2S,4R)-2-amino-7-azabicyclo[2.2.1]heptan-7-yl]methyl]-2-propan-2-yloxyphenyl]-2-fluorobenzonitrile.

Molecular Properties

Compound Name4-[5-[[(1S,2S,4R)-2-amino-7-azabicyclo[2.2.1]heptan-7-yl]methyl]-2-propan-2-yloxyphenyl]-2-fluorobenzonitrile
PubChem CID171773575
Molecular FormulaC23H26FN3O
Molecular Weight379.48 g/mol
Exact Mass379.21
IUPAC Name4-[5-[[(1S,2S,4R)-2-amino-7-azabicyclo[2.2.1]heptan-7-yl]methyl]-2-propan-2-yloxyphenyl]-2-fluorobenzonitrile
SMILESCC(C)Oc1ccc(CN2[C@@H]3CC[C@H]2[C@@H](N)C3)cc1-c1ccc(C#N)c(F)c1
InChIInChI=1S/C23H26FN3O/c1-14(2)28-23-8-3-15(13-27-18-6-7-22(27)21(26)11-18)9-19(23)16-4-5-17(12-25)20(24)10-16/h3-5,8-10,14,18,21-22H,6-7,11,13,26H2,1-2H3/t18-,21+,22+/m1/s1
InChIKeyUOWONAQWSWLJON-COPCDDAFSA-N
XLogP4.22
TPSA62.28 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.48
LogP ≤ 54.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-[5-[[(1S,2S,4R)-2-amino-7-azabicyclo[2.2.1]heptan-7-yl]methyl]-2-(1,2-thiazol-5-yl)phenyl]-2-fluorobenzonitrile
CID 171773418
4-[5-[[(1S,2S,4R)-2-amino-7-azabicyclo[2.2.1]heptan-7-yl]methyl]-2-(1-oxa-8-azaspiro[4.5]decan-8-yl)phenyl]-2-fluorobenzonitrile
CID 171773427
4-[3-[[(1R,2R,4S)-2-amino-7-azabicyclo[2.2.1]heptan-7-yl]methyl]-2-cyclopropylphenyl]-2-fluorobenzonitrile
CID 171773564
4-[5-(2-amino-7-azabicyclo[2.2.1]heptane-7-carbonyl)-2-(3-fluoro-4-methoxyphenyl)thiophen-3-yl]-2-fluorobenzonitrile
CID 171735205
4-[2-cyclopropyl-3-[[(1R,2R,4S)-2-(ethylamino)-7-azabicyclo[2.2.1]heptan-7-yl]methyl]phenyl]-2-fluorobenzonitrile
CID 171773442
5-[(3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl)methyl]-2-methoxybenzonitrile
CID 65344235
4-[3-[(6-amino-2-azabicyclo[2.2.2]octan-2-yl)methyl]-2-cyclopropylphenyl]-2-fluorobenzonitrile
CID 171773344
4-[5-[[(1S,5S,6S)-6-amino-8-azatricyclo[3.2.1.03,8]octan-3-yl]methyl]-2-[4-(fluoromethyl)piperidin-1-yl]phenyl]-2-fluorobenzonitrile
CID 171831675
8-[(3-fluoro-4-methoxyphenyl)methyl]-8-azabicyclo[3.2.1]octan-3-amine
CID 55148889
4-[(3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl)methyl]-2-methoxybenzonitrile
CID 106788235
4-(2-fluorophenyl)-2-propan-2-yloxybenzonitrile
CID 175684093
4-[5-[[(1S,4S)-4-amino-2-azabicyclo[2.2.1]heptan-2-yl]methyl]-2-cyclopropylphenyl]-2-fluorobenzonitrile
CID 171773289

Frequently Asked Questions

What is the IUPAC name of 4-[5-[[(1S,2S,4R)-2-amino-7-azabicyclo[2.2.1]heptan-7-yl]methyl]-2-propan-2-yloxyphenyl]-2-fluorobenzonitrile?
The IUPAC name of 4-[5-[[(1S,2S,4R)-2-amino-7-azabicyclo[2.2.1]heptan-7-yl]methyl]-2-propan-2-yloxyphenyl]-2-fluorobenzonitrile (CID 171773575) is 4-[5-[[(1S,2S,4R)-2-amino-7-azabicyclo[2.2.1]heptan-7-yl]methyl]-2-propan-2-yloxyphenyl]-2-fluorobenzonitrile.
What is the SMILES notation for 4-[5-[[(1S,2S,4R)-2-amino-7-azabicyclo[2.2.1]heptan-7-yl]methyl]-2-propan-2-yloxyphenyl]-2-fluorobenzonitrile?
The canonical SMILES for 4-[5-[[(1S,2S,4R)-2-amino-7-azabicyclo[2.2.1]heptan-7-yl]methyl]-2-propan-2-yloxyphenyl]-2-fluorobenzonitrile is CC(C)Oc1ccc(CN2[C@@H]3CC[C@H]2[C@@H](N)C3)cc1-c1ccc(C#N)c(F)c1.
What is the InChIKey of 4-[5-[[(1S,2S,4R)-2-amino-7-azabicyclo[2.2.1]heptan-7-yl]methyl]-2-propan-2-yloxyphenyl]-2-fluorobenzonitrile?
The InChIKey is UOWONAQWSWLJON-COPCDDAFSA-N. The full InChI is InChI=1S/C23H26FN3O/c1-14(2)28-23-8-3-15(13-27-18-6-7-22(27)21(26)11-18)9-19(23)16-4-5-17(12-25)20(24)10-16/h3-5,8-10,14,18,21-22H,6-7,11,13,26H2,1-2H3/t18-,21+,22+/m1/s1.
What are the key properties of 4-[5-[[(1S,2S,4R)-2-amino-7-azabicyclo[2.2.1]heptan-7-yl]methyl]-2-propan-2-yloxyphenyl]-2-fluorobenzonitrile?
4-[5-[[(1S,2S,4R)-2-amino-7-azabicyclo[2.2.1]heptan-7-yl]methyl]-2-propan-2-yloxyphenyl]-2-fluorobenzonitrile has a molecular weight of 379.48 g/mol, XLogP of 4.22, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-[[(1S,2S,4R)-2-amino-7-azabicyclo[2.2.1]heptan-7-yl]methyl]-2-propan-2-yloxyphenyl]-2-fluorobenzonitrile is sourced from PubChem (CID 171773575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).