N-[3-[(1R,5S,6R)-3-amino-5-(difluoromethyl)-2-oxa-4-azabicyclo[4.1.0]hept-3-en-5-yl]-4-fluorophenyl]-3-phenylprop-2-ynamide

C21H16F3N3O2 — CID 90413072

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

N-[3-[(1R,5S,6R)-3-amino-5-(difluoromethyl)-2-oxa-4-azabicyclo[4.1.0]hept-3-en-5-yl]-4-fluorophenyl]-3-phenylprop-2-ynamide (PubChem CID 90413072) has the molecular formula C21H16F3N3O2 and a molecular weight of 399.37 g/mol. Its IUPAC name is N-[3-[(1R,5S,6R)-3-amino-5-(difluoromethyl)-2-oxa-4-azabicyclo[4.1.0]hept-3-en-5-yl]-4-fluorophenyl]-3-phenylprop-2-ynamide.

Molecular Properties

• Compound Name: N-[3-[(1R,5S,6R)-3-amino-5-(difluoromethyl)-2-oxa-4-azabicyclo[4.1.0]hept-3-en-5-yl]-4-fluorophenyl]-3-phenylprop-2-ynamide
• PubChem CID: 90413072
• Molecular Formula: C21H16F3N3O2
• Molecular Weight: 399.37 g/mol
• Exact Mass: 399.12
• IUPAC Name: N-[3-[(1R,5S,6R)-3-amino-5-(difluoromethyl)-2-oxa-4-azabicyclo[4.1.0]hept-3-en-5-yl]-4-fluorophenyl]-3-phenylprop-2-ynamide
• SMILES: NC1=N[C@@](c2cc(NC(=O)C#Cc3ccccc3)ccc2F)(C(F)F)[C@H]2C[C@H]2O1
• InChI: InChI=1S/C21H16F3N3O2/c22-16-8-7-13(26-18(28)9-6-12-4-2-1-3-5-12)10-14(16)21(19(23)24)15-11-17(15)29-20(25)27-21/h1-5,7-8,10,15,17,19H,11H2,(H2,25,27)(H,26,28)/t15-,17+,21+/m0/s1
• InChIKey: LDKKKYIORTWXDX-LUQKVYGDSA-N
• XLogP: 3.01
• TPSA: 76.71 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 3
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	399.37
LogP ≤ 5	3.01
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of N-[3-[(1R,5S,6R)-3-amino-5-(difluoromethyl)-2-oxa-4-azabicyclo[4.1.0]hept-3-en-5-yl]-4-fluorophenyl]-3-phenylprop-2-ynamide (CID 90413072) is N-[3-[(1R,5S,6R)-3-amino-5-(difluoromethyl)-2-oxa-4-azabicyclo[4.1.0]hept-3-en-5-yl]-4-fluorophenyl]-3-phenylprop-2-ynamide.

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

The canonical SMILES for N-[3-[(1R,5S,6R)-3-amino-5-(difluoromethyl)-2-oxa-4-azabicyclo[4.1.0]hept-3-en-5-yl]-4-fluorophenyl]-3-phenylprop-2-ynamide is NC1=N[C@@](c2cc(NC(=O)C#Cc3ccccc3)ccc2F)(C(F)F)[C@H]2C[C@H]2O1.

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

The InChIKey is LDKKKYIORTWXDX-LUQKVYGDSA-N. The full InChI is InChI=1S/C21H16F3N3O2/c22-16-8-7-13(26-18(28)9-6-12-4-2-1-3-5-12)10-14(16)21(19(23)24)15-11-17(15)29-20(25)27-21/h1-5,7-8,10,15,17,19H,11H2,(H2,25,27)(H,26,28)/t15-,17+,21+/m0/s1.

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

N-[3-[(1R,5S,6R)-3-amino-5-(difluoromethyl)-2-oxa-4-azabicyclo[4.1.0]hept-3-en-5-yl]-4-fluorophenyl]-3-phenylprop-2-ynamide has a molecular weight of 399.37 g/mol, XLogP of 3.01, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[(1R,5S,6R)-3-amino-5-(difluoromethyl)-2-oxa-4-azabicyclo[4.1.0]hept-3-en-5-yl]-4-fluorophenyl]-3-phenylprop-2-ynamide is sourced from PubChem (CID 90413072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).