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

C19H16ClF2N3O2 — CID 157496196

IUPAC2-[3-[(1R,5S,6R)-3-amino-5-(difluoromethyl)-2-oxa-4-azabicyclo[4.1.0]hept-3-en-5-yl]phenyl]-1-(5-chloro-2-pyridinyl)ethanone
SMILESNC1=N[C@@](c2cccc(CC(=O)c3ccc(Cl)cn3)c2)(C(F)F)[C@H]2C[C@H]2O1
InChIInChI=1S/C19H16ClF2N3O2/c20-12-4-5-14(24-9-12)15(26)7-10-2-1-3-11(6-10)19(17(21)22)13-8-16(13)27-18(23)25-19/h1-6,9,13,16-17H,7-8H2,(H2,23,25)/t13-,16+,19+/m0/s1
InChIKeyBXWABNRMSJTCDQ-URKNILKWSA-N
MW391.81 g/mol
LogP3.35
Rot. Bonds5

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

2-[3-[(1R,5S,6R)-3-amino-5-(difluoromethyl)-2-oxa-4-azabicyclo[4.1.0]hept-3-en-5-yl]phenyl]-1-(5-chloro-2-pyridinyl)ethanone (PubChem CID 157496196) has the molecular formula C19H16ClF2N3O2 and a molecular weight of 391.81 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]phenyl]-1-(5-chloro-2-pyridinyl)ethanone.

Molecular Properties

Compound Name2-[3-[(1R,5S,6R)-3-amino-5-(difluoromethyl)-2-oxa-4-azabicyclo[4.1.0]hept-3-en-5-yl]phenyl]-1-(5-chloro-2-pyridinyl)ethanone
PubChem CID157496196
Molecular FormulaC19H16ClF2N3O2
Molecular Weight391.81 g/mol
Exact Mass391.09
IUPAC Name2-[3-[(1R,5S,6R)-3-amino-5-(difluoromethyl)-2-oxa-4-azabicyclo[4.1.0]hept-3-en-5-yl]phenyl]-1-(5-chloro-2-pyridinyl)ethanone
SMILESNC1=N[C@@](c2cccc(CC(=O)c3ccc(Cl)cn3)c2)(C(F)F)[C@H]2C[C@H]2O1
InChIInChI=1S/C19H16ClF2N3O2/c20-12-4-5-14(24-9-12)15(26)7-10-2-1-3-11(6-10)19(17(21)22)13-8-16(13)27-18(23)25-19/h1-6,9,13,16-17H,7-8H2,(H2,23,25)/t13-,16+,19+/m0/s1
InChIKeyBXWABNRMSJTCDQ-URKNILKWSA-N
XLogP3.35
TPSA77.57 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.81
LogP ≤ 53.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 2-[3-[(1R,5S,6R)-3-amino-5-(difluoromethyl)-2-oxa-4-azabicyclo[4.1.0]hept-3-en-5-yl]phenyl]-1-(5-chloro-2-pyridinyl)ethanone with MolForge

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Related Compounds

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
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-fluorophenyl]-1-[5-(fluoromethoxy)-2-pyridinyl]ethanone
CID 148972881
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-(difluoromethyl)-2-oxa-4-azabicyclo[4.1.0]hept-3-en-5-yl]-4-fluorophenyl]-1-[5-[2-(3-methyloxetan-3-yl)ethynyl]-2-pyridinyl]ethanone
CID 159889103
2-[3-[(4R)-2-amino-5,5-difluoro-4-methyl-6H-1,3-oxazin-4-yl]phenyl]-1-(5-chloro-2-pyridinyl)ethanone
CID 58304201
6-[2-[5-[(1S,5R,6S)-3-amino-5-(difluoromethyl)-2-oxa-4-azabicyclo[4.1.0]hept-3-en-5-yl]-6-fluoro-3-pyridinyl]acetyl]pyridine-3-carbonitrile
CID 158868094
N-[3-[(1R,5S,6R)-3-amino-5-(difluoromethyl)-2-oxa-4-azabicyclo[4.1.0]hept-3-en-5-yl]phenyl]-5-methoxypyrazine-2-carboxamide
CID 90413125
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
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
3-[2-[3-[(1R,5S,6R)-3-amino-5-(difluoromethyl)-2-oxa-4-azabicyclo[4.1.0]hept-3-en-5-yl]-4-fluorophenyl]acetyl]cyclobutan-1-one
CID 159181973
2-[3-[(1S,5R,6S)-3-amino-5-(difluoromethyl)-2-oxa-4-azabicyclo[4.1.0]hept-3-en-5-yl]-4,5-difluorophenyl]-1-[4-chloro-1-(difluoromethyl)pyrazol-3-yl]ethanone
CID 147371705

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]phenyl]-1-(5-chloro-2-pyridinyl)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]phenyl]-1-(5-chloro-2-pyridinyl)ethanone (CID 157496196) is 2-[3-[(1R,5S,6R)-3-amino-5-(difluoromethyl)-2-oxa-4-azabicyclo[4.1.0]hept-3-en-5-yl]phenyl]-1-(5-chloro-2-pyridinyl)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]phenyl]-1-(5-chloro-2-pyridinyl)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]phenyl]-1-(5-chloro-2-pyridinyl)ethanone is NC1=N[C@@](c2cccc(CC(=O)c3ccc(Cl)cn3)c2)(C(F)F)[C@H]2C[C@H]2O1.
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]phenyl]-1-(5-chloro-2-pyridinyl)ethanone?
The InChIKey is BXWABNRMSJTCDQ-URKNILKWSA-N. The full InChI is InChI=1S/C19H16ClF2N3O2/c20-12-4-5-14(24-9-12)15(26)7-10-2-1-3-11(6-10)19(17(21)22)13-8-16(13)27-18(23)25-19/h1-6,9,13,16-17H,7-8H2,(H2,23,25)/t13-,16+,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]phenyl]-1-(5-chloro-2-pyridinyl)ethanone?
2-[3-[(1R,5S,6R)-3-amino-5-(difluoromethyl)-2-oxa-4-azabicyclo[4.1.0]hept-3-en-5-yl]phenyl]-1-(5-chloro-2-pyridinyl)ethanone has a molecular weight of 391.81 g/mol, XLogP of 3.35, 5 rotatable bonds, 1 hydrogen bond donors, and 5 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]phenyl]-1-(5-chloro-2-pyridinyl)ethanone is sourced from PubChem (CID 157496196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).