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

C19H17ClF2N4O3 — CID 161134711

About 2-[3-[(1R,5S,6R)-3-amino-5-(difluoromethyl)-2-oxa-4-azabicyclo[4.1.0]hept-3-en-5-yl]-4-chlorophenyl]-1-(5-methoxypyrimidin-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-chlorophenyl]-1-(5-methoxypyrimidin-2-yl)ethanone (PubChem CID 161134711) has the molecular formula C19H17ClF2N4O3 and a molecular weight of 422.82 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-chlorophenyl]-1-(5-methoxypyrimidin-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-chlorophenyl]-1-(5-methoxypyrimidin-2-yl)ethanone
• PubChem CID: 161134711
• Molecular Formula: C19H17ClF2N4O3
• Molecular Weight: 422.82 g/mol
• Exact Mass: 422.10
• IUPAC Name: 2-[3-[(1R,5S,6R)-3-amino-5-(difluoromethyl)-2-oxa-4-azabicyclo[4.1.0]hept-3-en-5-yl]-4-chlorophenyl]-1-(5-methoxypyrimidin-2-yl)ethanone
• SMILES: COc1cnc(C(=O)Cc2ccc(Cl)c([C@@]3(C(F)F)N=C(N)O[C@@H]4C[C@@H]43)c2)nc1
• InChI: InChI=1S/C19H17ClF2N4O3/c1-28-10-7-24-16(25-8-10)14(27)5-9-2-3-13(20)11(4-9)19(17(21)22)12-6-15(12)29-18(23)26-19/h2-4,7-8,12,15,17H,5-6H2,1H3,(H2,23,26)/t12-,15+,19+/m0/s1
• InChIKey: UMQIAMKFPSMDTQ-IOHHAYIISA-N
• XLogP: 2.76
• TPSA: 99.69 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	422.82
LogP ≤ 5	2.76
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

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-chlorophenyl]-1-(5-methoxypyrimidin-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-chlorophenyl]-1-(5-methoxypyrimidin-2-yl)ethanone (CID 161134711) is 2-[3-[(1R,5S,6R)-3-amino-5-(difluoromethyl)-2-oxa-4-azabicyclo[4.1.0]hept-3-en-5-yl]-4-chlorophenyl]-1-(5-methoxypyrimidin-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-chlorophenyl]-1-(5-methoxypyrimidin-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-chlorophenyl]-1-(5-methoxypyrimidin-2-yl)ethanone is COc1cnc(C(=O)Cc2ccc(Cl)c([C@@]3(C(F)F)N=C(N)O[C@@H]4C[C@@H]43)c2)nc1.

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-chlorophenyl]-1-(5-methoxypyrimidin-2-yl)ethanone?

The InChIKey is UMQIAMKFPSMDTQ-IOHHAYIISA-N. The full InChI is InChI=1S/C19H17ClF2N4O3/c1-28-10-7-24-16(25-8-10)14(27)5-9-2-3-13(20)11(4-9)19(17(21)22)12-6-15(12)29-18(23)26-19/h2-4,7-8,12,15,17H,5-6H2,1H3,(H2,23,26)/t12-,15+,19+/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-chlorophenyl]-1-(5-methoxypyrimidin-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-chlorophenyl]-1-(5-methoxypyrimidin-2-yl)ethanone has a molecular weight of 422.82 g/mol, XLogP of 2.76, 6 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-chlorophenyl]-1-(5-methoxypyrimidin-2-yl)ethanone is sourced from PubChem (CID 161134711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).