3-[(1R,5S,6S)-3-amino-5-(5-amino-2-fluorophenyl)-5-(fluoromethyl)-2-thia-4-azabicyclo[4.1.0]hept-3-en-1-yl]propanenitrile

C15H16F2N4S — CID 118866652

IUPAC3-[(1R,5S,6S)-3-amino-5-(5-amino-2-fluorophenyl)-5-(fluoromethyl)-2-thia-4-azabicyclo[4.1.0]hept-3-en-1-yl]propanenitrile
SMILESN#CCC[C@@]12C[C@H]1[C@@](CF)(c1cc(N)ccc1F)N=C(N)S2
InChIInChI=1S/C15H16F2N4S/c16-8-15(10-6-9(19)2-3-11(10)17)12-7-14(12,4-1-5-18)22-13(20)21-15/h2-3,6,12H,1,4,7-8,19H2,(H2,20,21)/t12-,14-,15-/m1/s1
InChIKeyRZQRQKLOATUBDM-BPLDGKMQSA-N
MW322.38 g/mol
LogP2.70
Rot. Bonds4

About 3-[(1R,5S,6S)-3-amino-5-(5-amino-2-fluorophenyl)-5-(fluoromethyl)-2-thia-4-azabicyclo[4.1.0]hept-3-en-1-yl]propanenitrile

3-[(1R,5S,6S)-3-amino-5-(5-amino-2-fluorophenyl)-5-(fluoromethyl)-2-thia-4-azabicyclo[4.1.0]hept-3-en-1-yl]propanenitrile (PubChem CID 118866652) has the molecular formula C15H16F2N4S and a molecular weight of 322.38 g/mol. Its IUPAC name is 3-[(1R,5S,6S)-3-amino-5-(5-amino-2-fluorophenyl)-5-(fluoromethyl)-2-thia-4-azabicyclo[4.1.0]hept-3-en-1-yl]propanenitrile.

Molecular Properties

Compound Name3-[(1R,5S,6S)-3-amino-5-(5-amino-2-fluorophenyl)-5-(fluoromethyl)-2-thia-4-azabicyclo[4.1.0]hept-3-en-1-yl]propanenitrile
PubChem CID118866652
Molecular FormulaC15H16F2N4S
Molecular Weight322.38 g/mol
Exact Mass322.11
IUPAC Name3-[(1R,5S,6S)-3-amino-5-(5-amino-2-fluorophenyl)-5-(fluoromethyl)-2-thia-4-azabicyclo[4.1.0]hept-3-en-1-yl]propanenitrile
SMILESN#CCC[C@@]12C[C@H]1[C@@](CF)(c1cc(N)ccc1F)N=C(N)S2
InChIInChI=1S/C15H16F2N4S/c16-8-15(10-6-9(19)2-3-11(10)17)12-7-14(12,4-1-5-18)22-13(20)21-15/h2-3,6,12H,1,4,7-8,19H2,(H2,20,21)/t12-,14-,15-/m1/s1
InChIKeyRZQRQKLOATUBDM-BPLDGKMQSA-N
XLogP2.70
TPSA88.19 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.38
LogP ≤ 52.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[(1R,5S,6S)-3-amino-5-(5-amino-2-fluorophenyl)-5-(fluoromethyl)-2-thia-4-azabicyclo[4.1.0]hept-3-en-1-yl]propanenitrile?
The IUPAC name of 3-[(1R,5S,6S)-3-amino-5-(5-amino-2-fluorophenyl)-5-(fluoromethyl)-2-thia-4-azabicyclo[4.1.0]hept-3-en-1-yl]propanenitrile (CID 118866652) is 3-[(1R,5S,6S)-3-amino-5-(5-amino-2-fluorophenyl)-5-(fluoromethyl)-2-thia-4-azabicyclo[4.1.0]hept-3-en-1-yl]propanenitrile.
What is the SMILES notation for 3-[(1R,5S,6S)-3-amino-5-(5-amino-2-fluorophenyl)-5-(fluoromethyl)-2-thia-4-azabicyclo[4.1.0]hept-3-en-1-yl]propanenitrile?
The canonical SMILES for 3-[(1R,5S,6S)-3-amino-5-(5-amino-2-fluorophenyl)-5-(fluoromethyl)-2-thia-4-azabicyclo[4.1.0]hept-3-en-1-yl]propanenitrile is N#CCC[C@@]12C[C@H]1[C@@](CF)(c1cc(N)ccc1F)N=C(N)S2.
What is the InChIKey of 3-[(1R,5S,6S)-3-amino-5-(5-amino-2-fluorophenyl)-5-(fluoromethyl)-2-thia-4-azabicyclo[4.1.0]hept-3-en-1-yl]propanenitrile?
The InChIKey is RZQRQKLOATUBDM-BPLDGKMQSA-N. The full InChI is InChI=1S/C15H16F2N4S/c16-8-15(10-6-9(19)2-3-11(10)17)12-7-14(12,4-1-5-18)22-13(20)21-15/h2-3,6,12H,1,4,7-8,19H2,(H2,20,21)/t12-,14-,15-/m1/s1.
What are the key properties of 3-[(1R,5S,6S)-3-amino-5-(5-amino-2-fluorophenyl)-5-(fluoromethyl)-2-thia-4-azabicyclo[4.1.0]hept-3-en-1-yl]propanenitrile?
3-[(1R,5S,6S)-3-amino-5-(5-amino-2-fluorophenyl)-5-(fluoromethyl)-2-thia-4-azabicyclo[4.1.0]hept-3-en-1-yl]propanenitrile has a molecular weight of 322.38 g/mol, XLogP of 2.70, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1R,5S,6S)-3-amino-5-(5-amino-2-fluorophenyl)-5-(fluoromethyl)-2-thia-4-azabicyclo[4.1.0]hept-3-en-1-yl]propanenitrile is sourced from PubChem (CID 118866652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).