(1S)-2-[2-amino-3-[(1S)-5-(4-fluorophenyl)-6-oxo-2,5-diazabicyclo[2.2.1]heptan-2-yl]propanoyl]-2-azabicyclo[3.1.0]hexane-3-carbonitrile

C20H22FN5O2 — CID 71000237

IUPAC(1S)-2-[2-amino-3-[(1S)-5-(4-fluorophenyl)-6-oxo-2,5-diazabicyclo[2.2.1]heptan-2-yl]propanoyl]-2-azabicyclo[3.1.0]hexane-3-carbonitrile
SMILESN#CC1CC2C[C@@H]2N1C(=O)C(N)CN1CC2C[C@H]1C(=O)N2c1ccc(F)cc1
InChIInChI=1S/C20H22FN5O2/c21-12-1-3-13(4-2-12)25-15-7-18(20(25)28)24(9-15)10-16(23)19(27)26-14(8-22)5-11-6-17(11)26/h1-4,11,14-18H,5-7,9-10,23H2/t11?,14?,15?,16?,17-,18-/m0/s1
InChIKeyWBIFXMFFIVAUPY-AUJKCMLQSA-N
MW383.43 g/mol
LogP0.46
Rot. Bonds4

About (1S)-2-[2-amino-3-[(1S)-5-(4-fluorophenyl)-6-oxo-2,5-diazabicyclo[2.2.1]heptan-2-yl]propanoyl]-2-azabicyclo[3.1.0]hexane-3-carbonitrile

(1S)-2-[2-amino-3-[(1S)-5-(4-fluorophenyl)-6-oxo-2,5-diazabicyclo[2.2.1]heptan-2-yl]propanoyl]-2-azabicyclo[3.1.0]hexane-3-carbonitrile (PubChem CID 71000237) has the molecular formula C20H22FN5O2 and a molecular weight of 383.43 g/mol. Its IUPAC name is (1S)-2-[2-amino-3-[(1S)-5-(4-fluorophenyl)-6-oxo-2,5-diazabicyclo[2.2.1]heptan-2-yl]propanoyl]-2-azabicyclo[3.1.0]hexane-3-carbonitrile.

Molecular Properties

Compound Name(1S)-2-[2-amino-3-[(1S)-5-(4-fluorophenyl)-6-oxo-2,5-diazabicyclo[2.2.1]heptan-2-yl]propanoyl]-2-azabicyclo[3.1.0]hexane-3-carbonitrile
PubChem CID71000237
Molecular FormulaC20H22FN5O2
Molecular Weight383.43 g/mol
Exact Mass383.18
IUPAC Name(1S)-2-[2-amino-3-[(1S)-5-(4-fluorophenyl)-6-oxo-2,5-diazabicyclo[2.2.1]heptan-2-yl]propanoyl]-2-azabicyclo[3.1.0]hexane-3-carbonitrile
SMILESN#CC1CC2C[C@@H]2N1C(=O)C(N)CN1CC2C[C@H]1C(=O)N2c1ccc(F)cc1
InChIInChI=1S/C20H22FN5O2/c21-12-1-3-13(4-2-12)25-15-7-18(20(25)28)24(9-15)10-16(23)19(27)26-14(8-22)5-11-6-17(11)26/h1-4,11,14-18H,5-7,9-10,23H2/t11?,14?,15?,16?,17-,18-/m0/s1
InChIKeyWBIFXMFFIVAUPY-AUJKCMLQSA-N
XLogP0.46
TPSA93.67 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.43
LogP ≤ 50.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (1S)-2-[2-amino-3-[(1S)-5-(4-fluorophenyl)-6-oxo-2,5-diazabicyclo[2.2.1]heptan-2-yl]propanoyl]-2-azabicyclo[3.1.0]hexane-3-carbonitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S)-2-[2-amino-3-[(1S)-5-(4-fluorophenyl)-6-oxo-2,5-diazabicyclo[2.2.1]heptan-2-yl]propanoyl]-2-azabicyclo[3.1.0]hexane-3-carbonitrile?
The IUPAC name of (1S)-2-[2-amino-3-[(1S)-5-(4-fluorophenyl)-6-oxo-2,5-diazabicyclo[2.2.1]heptan-2-yl]propanoyl]-2-azabicyclo[3.1.0]hexane-3-carbonitrile (CID 71000237) is (1S)-2-[2-amino-3-[(1S)-5-(4-fluorophenyl)-6-oxo-2,5-diazabicyclo[2.2.1]heptan-2-yl]propanoyl]-2-azabicyclo[3.1.0]hexane-3-carbonitrile.
What is the SMILES notation for (1S)-2-[2-amino-3-[(1S)-5-(4-fluorophenyl)-6-oxo-2,5-diazabicyclo[2.2.1]heptan-2-yl]propanoyl]-2-azabicyclo[3.1.0]hexane-3-carbonitrile?
The canonical SMILES for (1S)-2-[2-amino-3-[(1S)-5-(4-fluorophenyl)-6-oxo-2,5-diazabicyclo[2.2.1]heptan-2-yl]propanoyl]-2-azabicyclo[3.1.0]hexane-3-carbonitrile is N#CC1CC2C[C@@H]2N1C(=O)C(N)CN1CC2C[C@H]1C(=O)N2c1ccc(F)cc1.
What is the InChIKey of (1S)-2-[2-amino-3-[(1S)-5-(4-fluorophenyl)-6-oxo-2,5-diazabicyclo[2.2.1]heptan-2-yl]propanoyl]-2-azabicyclo[3.1.0]hexane-3-carbonitrile?
The InChIKey is WBIFXMFFIVAUPY-AUJKCMLQSA-N. The full InChI is InChI=1S/C20H22FN5O2/c21-12-1-3-13(4-2-12)25-15-7-18(20(25)28)24(9-15)10-16(23)19(27)26-14(8-22)5-11-6-17(11)26/h1-4,11,14-18H,5-7,9-10,23H2/t11?,14?,15?,16?,17-,18-/m0/s1.
What are the key properties of (1S)-2-[2-amino-3-[(1S)-5-(4-fluorophenyl)-6-oxo-2,5-diazabicyclo[2.2.1]heptan-2-yl]propanoyl]-2-azabicyclo[3.1.0]hexane-3-carbonitrile?
(1S)-2-[2-amino-3-[(1S)-5-(4-fluorophenyl)-6-oxo-2,5-diazabicyclo[2.2.1]heptan-2-yl]propanoyl]-2-azabicyclo[3.1.0]hexane-3-carbonitrile has a molecular weight of 383.43 g/mol, XLogP of 0.46, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-2-[2-amino-3-[(1S)-5-(4-fluorophenyl)-6-oxo-2,5-diazabicyclo[2.2.1]heptan-2-yl]propanoyl]-2-azabicyclo[3.1.0]hexane-3-carbonitrile is sourced from PubChem (CID 71000237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).