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

C20H22FN5O2 — CID 70998228

IUPAC(1S,3S,5S)-2-[(2S)-2-amino-3-[(1S)-5-(3-fluorophenyl)-6-oxo-2,5-diazabicyclo[2.2.1]heptan-2-yl]propanoyl]-2-azabicyclo[3.1.0]hexane-3-carbonitrile
SMILESN#C[C@@H]1C[C@@H]2C[C@@H]2N1C(=O)[C@@H](N)CN1CC2C[C@H]1C(=O)N2c1cccc(F)c1
InChIInChI=1S/C20H22FN5O2/c21-12-2-1-3-13(6-12)25-15-7-18(20(25)28)24(9-15)10-16(23)19(27)26-14(8-22)4-11-5-17(11)26/h1-3,6,11,14-18H,4-5,7,9-10,23H2/t11-,14+,15?,16+,17+,18+/m1/s1
InChIKeyQCARWGPIMORYHF-QQTDPBHWSA-N
MW383.43 g/mol
LogP0.46
Rot. Bonds4

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

(1S,3S,5S)-2-[(2S)-2-amino-3-[(1S)-5-(3-fluorophenyl)-6-oxo-2,5-diazabicyclo[2.2.1]heptan-2-yl]propanoyl]-2-azabicyclo[3.1.0]hexane-3-carbonitrile (PubChem CID 70998228) has the molecular formula C20H22FN5O2 and a molecular weight of 383.43 g/mol. Its IUPAC name is (1S,3S,5S)-2-[(2S)-2-amino-3-[(1S)-5-(3-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,3S,5S)-2-[(2S)-2-amino-3-[(1S)-5-(3-fluorophenyl)-6-oxo-2,5-diazabicyclo[2.2.1]heptan-2-yl]propanoyl]-2-azabicyclo[3.1.0]hexane-3-carbonitrile
PubChem CID70998228
Molecular FormulaC20H22FN5O2
Molecular Weight383.43 g/mol
Exact Mass383.18
IUPAC Name(1S,3S,5S)-2-[(2S)-2-amino-3-[(1S)-5-(3-fluorophenyl)-6-oxo-2,5-diazabicyclo[2.2.1]heptan-2-yl]propanoyl]-2-azabicyclo[3.1.0]hexane-3-carbonitrile
SMILESN#C[C@@H]1C[C@@H]2C[C@@H]2N1C(=O)[C@@H](N)CN1CC2C[C@H]1C(=O)N2c1cccc(F)c1
InChIInChI=1S/C20H22FN5O2/c21-12-2-1-3-13(6-12)25-15-7-18(20(25)28)24(9-15)10-16(23)19(27)26-14(8-22)4-11-5-17(11)26/h1-3,6,11,14-18H,4-5,7,9-10,23H2/t11-,14+,15?,16+,17+,18+/m1/s1
InChIKeyQCARWGPIMORYHF-QQTDPBHWSA-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,3S,5S)-2-[(2S)-2-amino-3-[(1S)-5-(3-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,3S,5S)-2-[(2S)-2-amino-3-[(1S)-5-(3-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,3S,5S)-2-[(2S)-2-amino-3-[(1S)-5-(3-fluorophenyl)-6-oxo-2,5-diazabicyclo[2.2.1]heptan-2-yl]propanoyl]-2-azabicyclo[3.1.0]hexane-3-carbonitrile (CID 70998228) is (1S,3S,5S)-2-[(2S)-2-amino-3-[(1S)-5-(3-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,3S,5S)-2-[(2S)-2-amino-3-[(1S)-5-(3-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,3S,5S)-2-[(2S)-2-amino-3-[(1S)-5-(3-fluorophenyl)-6-oxo-2,5-diazabicyclo[2.2.1]heptan-2-yl]propanoyl]-2-azabicyclo[3.1.0]hexane-3-carbonitrile is N#C[C@@H]1C[C@@H]2C[C@@H]2N1C(=O)[C@@H](N)CN1CC2C[C@H]1C(=O)N2c1cccc(F)c1.
What is the InChIKey of (1S,3S,5S)-2-[(2S)-2-amino-3-[(1S)-5-(3-fluorophenyl)-6-oxo-2,5-diazabicyclo[2.2.1]heptan-2-yl]propanoyl]-2-azabicyclo[3.1.0]hexane-3-carbonitrile?
The InChIKey is QCARWGPIMORYHF-QQTDPBHWSA-N. The full InChI is InChI=1S/C20H22FN5O2/c21-12-2-1-3-13(6-12)25-15-7-18(20(25)28)24(9-15)10-16(23)19(27)26-14(8-22)4-11-5-17(11)26/h1-3,6,11,14-18H,4-5,7,9-10,23H2/t11-,14+,15?,16+,17+,18+/m1/s1.
What are the key properties of (1S,3S,5S)-2-[(2S)-2-amino-3-[(1S)-5-(3-fluorophenyl)-6-oxo-2,5-diazabicyclo[2.2.1]heptan-2-yl]propanoyl]-2-azabicyclo[3.1.0]hexane-3-carbonitrile?
(1S,3S,5S)-2-[(2S)-2-amino-3-[(1S)-5-(3-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,3S,5S)-2-[(2S)-2-amino-3-[(1S)-5-(3-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 70998228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).