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

C28H33FN4O — CID 171773427

IUPAC4-[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
SMILESN#Cc1ccc(-c2cc(CN3[C@@H]4CC[C@H]3[C@@H](N)C4)ccc2N2CCC3(CCCO3)CC2)cc1F
InChIInChI=1S/C28H33FN4O/c29-24-15-20(3-4-21(24)17-30)23-14-19(18-33-22-5-7-27(33)25(31)16-22)2-6-26(23)32-11-9-28(10-12-32)8-1-13-34-28/h2-4,6,14-15,22,25,27H,1,5,7-13,16,18,31H2/t22-,25+,27+/m1/s1
InChIKeyZXZMNHMLLSRXKT-PWMMPXSUSA-N
MW460.60 g/mol
LogP4.58
Rot. Bonds4

About 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

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 (PubChem CID 171773427) has the molecular formula C28H33FN4O and a molecular weight of 460.60 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name4-[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
PubChem CID171773427
Molecular FormulaC28H33FN4O
Molecular Weight460.60 g/mol
Exact Mass460.26
IUPAC Name4-[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
SMILESN#Cc1ccc(-c2cc(CN3[C@@H]4CC[C@H]3[C@@H](N)C4)ccc2N2CCC3(CCCO3)CC2)cc1F
InChIInChI=1S/C28H33FN4O/c29-24-15-20(3-4-21(24)17-30)23-14-19(18-33-22-5-7-27(33)25(31)16-22)2-6-26(23)32-11-9-28(10-12-32)8-1-13-34-28/h2-4,6,14-15,22,25,27H,1,5,7-13,16,18,31H2/t22-,25+,27+/m1/s1
InChIKeyZXZMNHMLLSRXKT-PWMMPXSUSA-N
XLogP4.58
TPSA65.52 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.60
LogP ≤ 54.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}

Analyze 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 with MolForge

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Related Compounds

4-[5-[[(1S,2S,4R)-2-amino-7-azabicyclo[2.2.1]heptan-7-yl]methyl]-2-propan-2-yloxyphenyl]-2-fluorobenzonitrile
CID 171773575
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,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
4-[3-[[(1R,2R,4S)-2-amino-7-azabicyclo[2.2.1]heptan-7-yl]methyl]-2-cyclopropylphenyl]-2-fluorobenzonitrile
CID 171773564
4-[5-[[(1S)-4-ethyl-6-methylidene-2-aza-6-azoniabicyclo[2.2.1]heptan-2-yl]methyl]-2-(4-hydroxy-4-propan-2-ylpiperidin-1-yl)phenyl]-2-fluorobenzonitrile
CID 175639124
4-[5-[[(1S,4S)-4-amino-2-azabicyclo[2.2.1]heptan-2-yl]methyl]-2-cyclopropylphenyl]-2-fluorobenzonitrile
CID 171773289
4-[2-[4-(2,2-difluoroethyl)piperazin-1-yl]-5-(morpholin-2-ylmethyl)phenyl]-2-fluorobenzonitrile
CID 171773588
2-fluoro-N-methyl-4-[5-(morpholin-2-ylmethyl)-2-[4-(oxolan-2-yl)piperidin-1-yl]phenyl]benzonitrilium
CID 171831623
4-[3-[(6-amino-2-azabicyclo[2.2.2]octan-2-yl)methyl]-2-cyclopropylphenyl]-2-fluorobenzonitrile
CID 171773344
2-fluoro-4-[[(2R)-2-[(3S,4S)-4-hydroxy-4-methyloxan-3-yl]pyrrolidin-1-yl]methyl]benzonitrile
CID 129491620
2-fluoro-4-(morpholin-4-ylmethyl)benzonitrile
CID 66703677
4-[2-cyclopropyl-3-[[(1R,2R,4S)-2-(ethylamino)-7-azabicyclo[2.2.1]heptan-7-yl]methyl]phenyl]-2-fluorobenzonitrile
CID 171773442

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-(1-oxa-8-azaspiro[4.5]decan-8-yl)phenyl]-2-fluorobenzonitrile?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is N#Cc1ccc(-c2cc(CN3[C@@H]4CC[C@H]3[C@@H](N)C4)ccc2N2CCC3(CCCO3)CC2)cc1F.
What is the InChIKey of 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?
The InChIKey is ZXZMNHMLLSRXKT-PWMMPXSUSA-N. The full InChI is InChI=1S/C28H33FN4O/c29-24-15-20(3-4-21(24)17-30)23-14-19(18-33-22-5-7-27(33)25(31)16-22)2-6-26(23)32-11-9-28(10-12-32)8-1-13-34-28/h2-4,6,14-15,22,25,27H,1,5,7-13,16,18,31H2/t22-,25+,27+/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-(1-oxa-8-azaspiro[4.5]decan-8-yl)phenyl]-2-fluorobenzonitrile?
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 has a molecular weight of 460.60 g/mol, XLogP of 4.58, 4 rotatable bonds, 1 hydrogen bond donors, and 5 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-(1-oxa-8-azaspiro[4.5]decan-8-yl)phenyl]-2-fluorobenzonitrile is sourced from PubChem (CID 171773427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).