2-[3-[(1R,5S,6R)-3-amino-5-(difluoromethyl)-2-oxa-4-azabicyclo[4.1.0]hept-3-en-5-yl]-4-fluorophenyl]-1-(5-prop-2-enoxypyrazin-2-yl)ethanone

C21H19F3N4O3 — CID 160556849

About 2-[3-[(1R,5S,6R)-3-amino-5-(difluoromethyl)-2-oxa-4-azabicyclo[4.1.0]hept-3-en-5-yl]-4-fluorophenyl]-1-(5-prop-2-enoxypyrazin-2-yl)ethanone

2-[3-[(1R,5S,6R)-3-amino-5-(difluoromethyl)-2-oxa-4-azabicyclo[4.1.0]hept-3-en-5-yl]-4-fluorophenyl]-1-(5-prop-2-enoxypyrazin-2-yl)ethanone (PubChem CID 160556849) has the molecular formula C21H19F3N4O3 and a molecular weight of 432.40 g/mol. Its IUPAC name is 2-[3-[(1R,5S,6R)-3-amino-5-(difluoromethyl)-2-oxa-4-azabicyclo[4.1.0]hept-3-en-5-yl]-4-fluorophenyl]-1-(5-prop-2-enoxypyrazin-2-yl)ethanone.

Molecular Properties

• Compound Name: 2-[3-[(1R,5S,6R)-3-amino-5-(difluoromethyl)-2-oxa-4-azabicyclo[4.1.0]hept-3-en-5-yl]-4-fluorophenyl]-1-(5-prop-2-enoxypyrazin-2-yl)ethanone
• PubChem CID: 160556849
• Molecular Formula: C21H19F3N4O3
• Molecular Weight: 432.40 g/mol
• Exact Mass: 432.14
• IUPAC Name: 2-[3-[(1R,5S,6R)-3-amino-5-(difluoromethyl)-2-oxa-4-azabicyclo[4.1.0]hept-3-en-5-yl]-4-fluorophenyl]-1-(5-prop-2-enoxypyrazin-2-yl)ethanone
• SMILES: C=CCOc1cnc(C(=O)Cc2ccc(F)c([C@@]3(C(F)F)N=C(N)O[C@@H]4C[C@@H]43)c2)cn1
• InChI: InChI=1S/C21H19F3N4O3/c1-2-5-30-18-10-26-15(9-27-18)16(29)7-11-3-4-14(22)12(6-11)21(19(23)24)13-8-17(13)31-20(25)28-21/h2-4,6,9-10,13,17,19H,1,5,7-8H2,(H2,25,28)/t13-,17+,21+/m0/s1
• InChIKey: QYUJSTAJJSLHJT-KPFBPEDLSA-N
• XLogP: 2.80
• TPSA: 99.69 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	432.40
LogP ≤ 5	2.80
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[3-[(1R,5S,6R)-3-amino-5-(difluoromethyl)-2-oxa-4-azabicyclo[4.1.0]hept-3-en-5-yl]-4-fluorophenyl]-1-(5-prop-2-enoxypyrazin-2-yl)ethanone?

The IUPAC name of 2-[3-[(1R,5S,6R)-3-amino-5-(difluoromethyl)-2-oxa-4-azabicyclo[4.1.0]hept-3-en-5-yl]-4-fluorophenyl]-1-(5-prop-2-enoxypyrazin-2-yl)ethanone (CID 160556849) is 2-[3-[(1R,5S,6R)-3-amino-5-(difluoromethyl)-2-oxa-4-azabicyclo[4.1.0]hept-3-en-5-yl]-4-fluorophenyl]-1-(5-prop-2-enoxypyrazin-2-yl)ethanone.

What is the SMILES notation for 2-[3-[(1R,5S,6R)-3-amino-5-(difluoromethyl)-2-oxa-4-azabicyclo[4.1.0]hept-3-en-5-yl]-4-fluorophenyl]-1-(5-prop-2-enoxypyrazin-2-yl)ethanone?

The canonical SMILES for 2-[3-[(1R,5S,6R)-3-amino-5-(difluoromethyl)-2-oxa-4-azabicyclo[4.1.0]hept-3-en-5-yl]-4-fluorophenyl]-1-(5-prop-2-enoxypyrazin-2-yl)ethanone is C=CCOc1cnc(C(=O)Cc2ccc(F)c([C@@]3(C(F)F)N=C(N)O[C@@H]4C[C@@H]43)c2)cn1.

What is the InChIKey of 2-[3-[(1R,5S,6R)-3-amino-5-(difluoromethyl)-2-oxa-4-azabicyclo[4.1.0]hept-3-en-5-yl]-4-fluorophenyl]-1-(5-prop-2-enoxypyrazin-2-yl)ethanone?

The InChIKey is QYUJSTAJJSLHJT-KPFBPEDLSA-N. The full InChI is InChI=1S/C21H19F3N4O3/c1-2-5-30-18-10-26-15(9-27-18)16(29)7-11-3-4-14(22)12(6-11)21(19(23)24)13-8-17(13)31-20(25)28-21/h2-4,6,9-10,13,17,19H,1,5,7-8H2,(H2,25,28)/t13-,17+,21+/m0/s1.

What are the key properties of 2-[3-[(1R,5S,6R)-3-amino-5-(difluoromethyl)-2-oxa-4-azabicyclo[4.1.0]hept-3-en-5-yl]-4-fluorophenyl]-1-(5-prop-2-enoxypyrazin-2-yl)ethanone?

2-[3-[(1R,5S,6R)-3-amino-5-(difluoromethyl)-2-oxa-4-azabicyclo[4.1.0]hept-3-en-5-yl]-4-fluorophenyl]-1-(5-prop-2-enoxypyrazin-2-yl)ethanone has a molecular weight of 432.40 g/mol, XLogP of 2.80, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-[(1R,5S,6R)-3-amino-5-(difluoromethyl)-2-oxa-4-azabicyclo[4.1.0]hept-3-en-5-yl]-4-fluorophenyl]-1-(5-prop-2-enoxypyrazin-2-yl)ethanone is sourced from PubChem (CID 160556849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).