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

C20H20ClFN4O3 — CID 147081771

IUPAC2-[3-[(1R,5S,6R)-3-amino-5-(fluoromethyl)-2-oxa-4-azabicyclo[4.1.0]hept-3-en-5-yl]-4-chlorophenyl]-1-(5-methoxy-3-methylpyrazin-2-yl)ethanone
SMILESCOc1cnc(C(=O)Cc2ccc(Cl)c([C@@]3(CF)N=C(N)O[C@@H]4C[C@@H]43)c2)c(C)n1
InChIInChI=1S/C20H20ClFN4O3/c1-10-18(24-8-17(25-10)28-2)15(27)6-11-3-4-14(21)12(5-11)20(9-22)13-7-16(13)29-19(23)26-20/h3-5,8,13,16H,6-7,9H2,1-2H3,(H2,23,26)/t13-,16+,20+/m0/s1
InChIKeyBHBHIYXWURWVCX-GQWAEJPESA-N
MW418.86 g/mol
LogP2.77
Rot. Bonds6

About 2-[3-[(1R,5S,6R)-3-amino-5-(fluoromethyl)-2-oxa-4-azabicyclo[4.1.0]hept-3-en-5-yl]-4-chlorophenyl]-1-(5-methoxy-3-methylpyrazin-2-yl)ethanone

2-[3-[(1R,5S,6R)-3-amino-5-(fluoromethyl)-2-oxa-4-azabicyclo[4.1.0]hept-3-en-5-yl]-4-chlorophenyl]-1-(5-methoxy-3-methylpyrazin-2-yl)ethanone (PubChem CID 147081771) has the molecular formula C20H20ClFN4O3 and a molecular weight of 418.86 g/mol. Its IUPAC name is 2-[3-[(1R,5S,6R)-3-amino-5-(fluoromethyl)-2-oxa-4-azabicyclo[4.1.0]hept-3-en-5-yl]-4-chlorophenyl]-1-(5-methoxy-3-methylpyrazin-2-yl)ethanone.

Molecular Properties

Compound Name2-[3-[(1R,5S,6R)-3-amino-5-(fluoromethyl)-2-oxa-4-azabicyclo[4.1.0]hept-3-en-5-yl]-4-chlorophenyl]-1-(5-methoxy-3-methylpyrazin-2-yl)ethanone
PubChem CID147081771
Molecular FormulaC20H20ClFN4O3
Molecular Weight418.86 g/mol
Exact Mass418.12
IUPAC Name2-[3-[(1R,5S,6R)-3-amino-5-(fluoromethyl)-2-oxa-4-azabicyclo[4.1.0]hept-3-en-5-yl]-4-chlorophenyl]-1-(5-methoxy-3-methylpyrazin-2-yl)ethanone
SMILESCOc1cnc(C(=O)Cc2ccc(Cl)c([C@@]3(CF)N=C(N)O[C@@H]4C[C@@H]43)c2)c(C)n1
InChIInChI=1S/C20H20ClFN4O3/c1-10-18(24-8-17(25-10)28-2)15(27)6-11-3-4-14(21)12(5-11)20(9-22)13-7-16(13)29-19(23)26-20/h3-5,8,13,16H,6-7,9H2,1-2H3,(H2,23,26)/t13-,16+,20+/m0/s1
InChIKeyBHBHIYXWURWVCX-GQWAEJPESA-N
XLogP2.77
TPSA99.69 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.86
LogP ≤ 52.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 2-[3-[(1R,5S,6R)-3-amino-5-(fluoromethyl)-2-oxa-4-azabicyclo[4.1.0]hept-3-en-5-yl]-4-chlorophenyl]-1-(5-methoxy-3-methylpyrazin-2-yl)ethanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[3-[(1R,5S,6R)-3-amino-5-(fluoromethyl)-2-oxa-4-azabicyclo[4.1.0]hept-3-en-5-yl]-4-chlorophenyl]-1-(5-methoxy-3-methylpyrazin-2-yl)ethanone?
The IUPAC name of 2-[3-[(1R,5S,6R)-3-amino-5-(fluoromethyl)-2-oxa-4-azabicyclo[4.1.0]hept-3-en-5-yl]-4-chlorophenyl]-1-(5-methoxy-3-methylpyrazin-2-yl)ethanone (CID 147081771) is 2-[3-[(1R,5S,6R)-3-amino-5-(fluoromethyl)-2-oxa-4-azabicyclo[4.1.0]hept-3-en-5-yl]-4-chlorophenyl]-1-(5-methoxy-3-methylpyrazin-2-yl)ethanone.
What is the SMILES notation for 2-[3-[(1R,5S,6R)-3-amino-5-(fluoromethyl)-2-oxa-4-azabicyclo[4.1.0]hept-3-en-5-yl]-4-chlorophenyl]-1-(5-methoxy-3-methylpyrazin-2-yl)ethanone?
The canonical SMILES for 2-[3-[(1R,5S,6R)-3-amino-5-(fluoromethyl)-2-oxa-4-azabicyclo[4.1.0]hept-3-en-5-yl]-4-chlorophenyl]-1-(5-methoxy-3-methylpyrazin-2-yl)ethanone is COc1cnc(C(=O)Cc2ccc(Cl)c([C@@]3(CF)N=C(N)O[C@@H]4C[C@@H]43)c2)c(C)n1.
What is the InChIKey of 2-[3-[(1R,5S,6R)-3-amino-5-(fluoromethyl)-2-oxa-4-azabicyclo[4.1.0]hept-3-en-5-yl]-4-chlorophenyl]-1-(5-methoxy-3-methylpyrazin-2-yl)ethanone?
The InChIKey is BHBHIYXWURWVCX-GQWAEJPESA-N. The full InChI is InChI=1S/C20H20ClFN4O3/c1-10-18(24-8-17(25-10)28-2)15(27)6-11-3-4-14(21)12(5-11)20(9-22)13-7-16(13)29-19(23)26-20/h3-5,8,13,16H,6-7,9H2,1-2H3,(H2,23,26)/t13-,16+,20+/m0/s1.
What are the key properties of 2-[3-[(1R,5S,6R)-3-amino-5-(fluoromethyl)-2-oxa-4-azabicyclo[4.1.0]hept-3-en-5-yl]-4-chlorophenyl]-1-(5-methoxy-3-methylpyrazin-2-yl)ethanone?
2-[3-[(1R,5S,6R)-3-amino-5-(fluoromethyl)-2-oxa-4-azabicyclo[4.1.0]hept-3-en-5-yl]-4-chlorophenyl]-1-(5-methoxy-3-methylpyrazin-2-yl)ethanone has a molecular weight of 418.86 g/mol, XLogP of 2.77, 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-(fluoromethyl)-2-oxa-4-azabicyclo[4.1.0]hept-3-en-5-yl]-4-chlorophenyl]-1-(5-methoxy-3-methylpyrazin-2-yl)ethanone is sourced from PubChem (CID 147081771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).