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-2-pyridinyl)ethanone

C20H19ClFN3O3 — CID 161170857

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-2-pyridinyl)ethanone
SMILESCOc1ccc(C(=O)Cc2ccc(Cl)c([C@@]3(CF)N=C(N)O[C@@H]4C[C@@H]43)c2)nc1
InChIInChI=1S/C20H19ClFN3O3/c1-27-12-3-5-16(24-9-12)17(26)7-11-2-4-15(21)13(6-11)20(10-22)14-8-18(14)28-19(23)25-20/h2-6,9,14,18H,7-8,10H2,1H3,(H2,23,25)/t14-,18+,20+/m0/s1
InChIKeyURDQTYMRVVJQJL-BOUXLOLZSA-N
MW403.84 g/mol
LogP3.07
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-2-pyridinyl)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-2-pyridinyl)ethanone (PubChem CID 161170857) has the molecular formula C20H19ClFN3O3 and a molecular weight of 403.84 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-2-pyridinyl)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-2-pyridinyl)ethanone
PubChem CID161170857
Molecular FormulaC20H19ClFN3O3
Molecular Weight403.84 g/mol
Exact Mass403.11
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-2-pyridinyl)ethanone
SMILESCOc1ccc(C(=O)Cc2ccc(Cl)c([C@@]3(CF)N=C(N)O[C@@H]4C[C@@H]43)c2)nc1
InChIInChI=1S/C20H19ClFN3O3/c1-27-12-3-5-16(24-9-12)17(26)7-11-2-4-15(21)13(6-11)20(10-22)14-8-18(14)28-19(23)25-20/h2-6,9,14,18H,7-8,10H2,1H3,(H2,23,25)/t14-,18+,20+/m0/s1
InChIKeyURDQTYMRVVJQJL-BOUXLOLZSA-N
XLogP3.07
TPSA86.80 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.84
LogP ≤ 53.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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-2-pyridinyl)ethanone with MolForge

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Related Compounds

2-[3-[(1R,5S,6R)-3-amino-5-(fluoromethyl)-2-oxa-4-azabicyclo[4.1.0]hept-3-en-5-yl]-4,5-difluorophenyl]-1-(5-methoxy-2-pyridinyl)ethanone
CID 159778258
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-chloro-3-(fluoromethyl)-2-pyridinyl]ethanone
CID 161391305
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-methoxy-2-pyridinyl)ethanone
CID 160717024
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
2-[3-[(1R,5S,6R)-3-amino-5-(fluoromethyl)-2-oxa-4-azabicyclo[4.1.0]hept-3-en-5-yl]-5-fluoro-4-methylsulfanylphenyl]-1-(5-chloro-2-pyridinyl)ethanone
CID 149312015
2-[3-[(1R,5S,6R)-3-amino-5-(fluoromethyl)-2-oxa-4-azabicyclo[4.1.0]hept-3-en-5-yl]-4-fluorophenyl]-1-(5-but-2-ynoxypyrazin-2-yl)ethanone
CID 158031979
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-(fluoromethoxy)-2-pyridinyl]ethanone
CID 148972881
6-[2-[3-[(1R,5S,6R)-3-amino-5-(fluoromethyl)-2-oxa-4-azabicyclo[4.1.0]hept-3-en-5-yl]-4-fluorophenyl]acetyl]-5-chloropyridine-3-carbonitrile
CID 158287550
N-[3-[(1S,5R,6S)-3-amino-5-(fluoromethyl)-2-oxa-4-azabicyclo[4.1.0]hept-3-en-5-yl]-5-fluoro-4-methoxyphenyl]-5-chloropyridine-2-carboxamide
CID 90414897
N-[3-[(4S,4aS,7R,8aR)-2-amino-4-(fluoromethyl)-7-methyl-5,7,8,8a-tetrahydro-4aH-pyrano[3,4-e][1,3]oxazin-4-yl]-4-chlorophenyl]-5-methoxypyrazine-2-carboxamide
CID 166685708
N-[3-[(5S,6R)-3-amino-5-(fluoromethyl)-2-oxa-4-azabicyclo[4.1.0]hept-3-en-5-yl]-4,5-difluorophenyl]-5-chloropyridine-2-carboxamide
CID 138106827
2-[3-[(1R,5S,6R)-3-amino-5-(difluoromethyl)-2-oxa-4-azabicyclo[4.1.0]hept-3-en-5-yl]-4-fluoro-5-methylphenyl]-1-(5-chloro-2-pyridinyl)ethanone
CID 147629450

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-2-pyridinyl)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-2-pyridinyl)ethanone (CID 161170857) 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-2-pyridinyl)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-2-pyridinyl)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-2-pyridinyl)ethanone is COc1ccc(C(=O)Cc2ccc(Cl)c([C@@]3(CF)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-(fluoromethyl)-2-oxa-4-azabicyclo[4.1.0]hept-3-en-5-yl]-4-chlorophenyl]-1-(5-methoxy-2-pyridinyl)ethanone?
The InChIKey is URDQTYMRVVJQJL-BOUXLOLZSA-N. The full InChI is InChI=1S/C20H19ClFN3O3/c1-27-12-3-5-16(24-9-12)17(26)7-11-2-4-15(21)13(6-11)20(10-22)14-8-18(14)28-19(23)25-20/h2-6,9,14,18H,7-8,10H2,1H3,(H2,23,25)/t14-,18+,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-2-pyridinyl)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-2-pyridinyl)ethanone has a molecular weight of 403.84 g/mol, XLogP of 3.07, 6 rotatable bonds, 1 hydrogen bond donors, and 6 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-2-pyridinyl)ethanone is sourced from PubChem (CID 161170857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).