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

C23H27FN4O2 — CID 70642129

IUPAC(3S,5S)-2-[(2S)-3-[(1S)-5-[(1S)-1-(3-fluorophenyl)ethyl]-6-oxo-2,5-diazabicyclo[2.2.1]heptan-2-yl]-2-methylpropanoyl]-2-azabicyclo[3.1.0]hexane-3-carbonitrile
SMILESC[C@@H](CN1CC2C[C@H]1C(=O)N2[C@@H](C)c1cccc(F)c1)C(=O)N1C2C[C@H]2C[C@H]1C#N
InChIInChI=1S/C23H27FN4O2/c1-13(22(29)28-18(10-25)7-16-8-20(16)28)11-26-12-19-9-21(26)23(30)27(19)14(2)15-4-3-5-17(24)6-15/h3-6,13-14,16,18-21H,7-9,11-12H2,1-2H3/t13-,14-,16+,18-,19?,20?,21-/m0/s1
InChIKeyUZJKDBNEOBYBGV-JREHZOFWSA-N
MW410.49 g/mol
LogP2.32
Rot. Bonds5

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

(3S,5S)-2-[(2S)-3-[(1S)-5-[(1S)-1-(3-fluorophenyl)ethyl]-6-oxo-2,5-diazabicyclo[2.2.1]heptan-2-yl]-2-methylpropanoyl]-2-azabicyclo[3.1.0]hexane-3-carbonitrile (PubChem CID 70642129) has the molecular formula C23H27FN4O2 and a molecular weight of 410.49 g/mol. Its IUPAC name is (3S,5S)-2-[(2S)-3-[(1S)-5-[(1S)-1-(3-fluorophenyl)ethyl]-6-oxo-2,5-diazabicyclo[2.2.1]heptan-2-yl]-2-methylpropanoyl]-2-azabicyclo[3.1.0]hexane-3-carbonitrile.

Molecular Properties

Compound Name(3S,5S)-2-[(2S)-3-[(1S)-5-[(1S)-1-(3-fluorophenyl)ethyl]-6-oxo-2,5-diazabicyclo[2.2.1]heptan-2-yl]-2-methylpropanoyl]-2-azabicyclo[3.1.0]hexane-3-carbonitrile
PubChem CID70642129
Molecular FormulaC23H27FN4O2
Molecular Weight410.49 g/mol
Exact Mass410.21
IUPAC Name(3S,5S)-2-[(2S)-3-[(1S)-5-[(1S)-1-(3-fluorophenyl)ethyl]-6-oxo-2,5-diazabicyclo[2.2.1]heptan-2-yl]-2-methylpropanoyl]-2-azabicyclo[3.1.0]hexane-3-carbonitrile
SMILESC[C@@H](CN1CC2C[C@H]1C(=O)N2[C@@H](C)c1cccc(F)c1)C(=O)N1C2C[C@H]2C[C@H]1C#N
InChIInChI=1S/C23H27FN4O2/c1-13(22(29)28-18(10-25)7-16-8-20(16)28)11-26-12-19-9-21(26)23(30)27(19)14(2)15-4-3-5-17(24)6-15/h3-6,13-14,16,18-21H,7-9,11-12H2,1-2H3/t13-,14-,16+,18-,19?,20?,21-/m0/s1
InChIKeyUZJKDBNEOBYBGV-JREHZOFWSA-N
XLogP2.32
TPSA67.65 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.49
LogP ≤ 52.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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

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Frequently Asked Questions

What is the IUPAC name of (3S,5S)-2-[(2S)-3-[(1S)-5-[(1S)-1-(3-fluorophenyl)ethyl]-6-oxo-2,5-diazabicyclo[2.2.1]heptan-2-yl]-2-methylpropanoyl]-2-azabicyclo[3.1.0]hexane-3-carbonitrile?
The IUPAC name of (3S,5S)-2-[(2S)-3-[(1S)-5-[(1S)-1-(3-fluorophenyl)ethyl]-6-oxo-2,5-diazabicyclo[2.2.1]heptan-2-yl]-2-methylpropanoyl]-2-azabicyclo[3.1.0]hexane-3-carbonitrile (CID 70642129) is (3S,5S)-2-[(2S)-3-[(1S)-5-[(1S)-1-(3-fluorophenyl)ethyl]-6-oxo-2,5-diazabicyclo[2.2.1]heptan-2-yl]-2-methylpropanoyl]-2-azabicyclo[3.1.0]hexane-3-carbonitrile.
What is the SMILES notation for (3S,5S)-2-[(2S)-3-[(1S)-5-[(1S)-1-(3-fluorophenyl)ethyl]-6-oxo-2,5-diazabicyclo[2.2.1]heptan-2-yl]-2-methylpropanoyl]-2-azabicyclo[3.1.0]hexane-3-carbonitrile?
The canonical SMILES for (3S,5S)-2-[(2S)-3-[(1S)-5-[(1S)-1-(3-fluorophenyl)ethyl]-6-oxo-2,5-diazabicyclo[2.2.1]heptan-2-yl]-2-methylpropanoyl]-2-azabicyclo[3.1.0]hexane-3-carbonitrile is C[C@@H](CN1CC2C[C@H]1C(=O)N2[C@@H](C)c1cccc(F)c1)C(=O)N1C2C[C@H]2C[C@H]1C#N.
What is the InChIKey of (3S,5S)-2-[(2S)-3-[(1S)-5-[(1S)-1-(3-fluorophenyl)ethyl]-6-oxo-2,5-diazabicyclo[2.2.1]heptan-2-yl]-2-methylpropanoyl]-2-azabicyclo[3.1.0]hexane-3-carbonitrile?
The InChIKey is UZJKDBNEOBYBGV-JREHZOFWSA-N. The full InChI is InChI=1S/C23H27FN4O2/c1-13(22(29)28-18(10-25)7-16-8-20(16)28)11-26-12-19-9-21(26)23(30)27(19)14(2)15-4-3-5-17(24)6-15/h3-6,13-14,16,18-21H,7-9,11-12H2,1-2H3/t13-,14-,16+,18-,19?,20?,21-/m0/s1.
What are the key properties of (3S,5S)-2-[(2S)-3-[(1S)-5-[(1S)-1-(3-fluorophenyl)ethyl]-6-oxo-2,5-diazabicyclo[2.2.1]heptan-2-yl]-2-methylpropanoyl]-2-azabicyclo[3.1.0]hexane-3-carbonitrile?
(3S,5S)-2-[(2S)-3-[(1S)-5-[(1S)-1-(3-fluorophenyl)ethyl]-6-oxo-2,5-diazabicyclo[2.2.1]heptan-2-yl]-2-methylpropanoyl]-2-azabicyclo[3.1.0]hexane-3-carbonitrile has a molecular weight of 410.49 g/mol, XLogP of 2.32, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,5S)-2-[(2S)-3-[(1S)-5-[(1S)-1-(3-fluorophenyl)ethyl]-6-oxo-2,5-diazabicyclo[2.2.1]heptan-2-yl]-2-methylpropanoyl]-2-azabicyclo[3.1.0]hexane-3-carbonitrile is sourced from PubChem (CID 70642129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).