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

C21H24FN5O2 — CID 71000398

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

(1S,5S)-2-[2-amino-3-[(1S,4S)-5-[(3-fluorophenyl)methyl]-6-oxo-2,5-diazabicyclo[2.2.1]heptan-2-yl]propanoyl]-2-azabicyclo[3.1.0]hexane-3-carbonitrile (PubChem CID 71000398) has the molecular formula C21H24FN5O2 and a molecular weight of 397.45 g/mol. Its IUPAC name is (1S,5S)-2-[2-amino-3-[(1S,4S)-5-[(3-fluorophenyl)methyl]-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,5S)-2-[2-amino-3-[(1S,4S)-5-[(3-fluorophenyl)methyl]-6-oxo-2,5-diazabicyclo[2.2.1]heptan-2-yl]propanoyl]-2-azabicyclo[3.1.0]hexane-3-carbonitrile
• PubChem CID: 71000398
• Molecular Formula: C21H24FN5O2
• Molecular Weight: 397.45 g/mol
• Exact Mass: 397.19
• IUPAC Name: (1S,5S)-2-[2-amino-3-[(1S,4S)-5-[(3-fluorophenyl)methyl]-6-oxo-2,5-diazabicyclo[2.2.1]heptan-2-yl]propanoyl]-2-azabicyclo[3.1.0]hexane-3-carbonitrile
• SMILES: N#CC1C[C@@H]2C[C@@H]2N1C(=O)C(N)CN1C[C@@H]2C[C@H]1C(=O)N2Cc1cccc(F)c1
• InChI: InChI=1S/C21H24FN5O2/c22-14-3-1-2-12(4-14)9-26-16-7-19(21(26)29)25(10-16)11-17(24)20(28)27-15(8-23)5-13-6-18(13)27/h1-4,13,15-19H,5-7,9-11,24H2/t13-,15?,16+,17?,18+,19+/m1/s1
• InChIKey: CGAOLKDQEGBMLJ-FPVUZAAOSA-N
• XLogP: 0.45
• TPSA: 93.67 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	397.45
LogP ≤ 5	0.45
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of (1S,5S)-2-[2-amino-3-[(1S,4S)-5-[(3-fluorophenyl)methyl]-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,5S)-2-[2-amino-3-[(1S,4S)-5-[(3-fluorophenyl)methyl]-6-oxo-2,5-diazabicyclo[2.2.1]heptan-2-yl]propanoyl]-2-azabicyclo[3.1.0]hexane-3-carbonitrile (CID 71000398) is (1S,5S)-2-[2-amino-3-[(1S,4S)-5-[(3-fluorophenyl)methyl]-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,5S)-2-[2-amino-3-[(1S,4S)-5-[(3-fluorophenyl)methyl]-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,5S)-2-[2-amino-3-[(1S,4S)-5-[(3-fluorophenyl)methyl]-6-oxo-2,5-diazabicyclo[2.2.1]heptan-2-yl]propanoyl]-2-azabicyclo[3.1.0]hexane-3-carbonitrile is N#CC1C[C@@H]2C[C@@H]2N1C(=O)C(N)CN1C[C@@H]2C[C@H]1C(=O)N2Cc1cccc(F)c1.

What is the InChIKey of (1S,5S)-2-[2-amino-3-[(1S,4S)-5-[(3-fluorophenyl)methyl]-6-oxo-2,5-diazabicyclo[2.2.1]heptan-2-yl]propanoyl]-2-azabicyclo[3.1.0]hexane-3-carbonitrile?

The InChIKey is CGAOLKDQEGBMLJ-FPVUZAAOSA-N. The full InChI is InChI=1S/C21H24FN5O2/c22-14-3-1-2-12(4-14)9-26-16-7-19(21(26)29)25(10-16)11-17(24)20(28)27-15(8-23)5-13-6-18(13)27/h1-4,13,15-19H,5-7,9-11,24H2/t13-,15?,16+,17?,18+,19+/m1/s1.

What are the key properties of (1S,5S)-2-[2-amino-3-[(1S,4S)-5-[(3-fluorophenyl)methyl]-6-oxo-2,5-diazabicyclo[2.2.1]heptan-2-yl]propanoyl]-2-azabicyclo[3.1.0]hexane-3-carbonitrile?

(1S,5S)-2-[2-amino-3-[(1S,4S)-5-[(3-fluorophenyl)methyl]-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 397.45 g/mol, XLogP of 0.45, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (1S,5S)-2-[2-amino-3-[(1S,4S)-5-[(3-fluorophenyl)methyl]-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 71000398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).