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

C18H17F3N2O3 — CID 159181973

IUPAC3-[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
SMILESNC1=N[C@@](c2cc(CC(=O)C3CC(=O)C3)ccc2F)(C(F)F)[C@H]2C[C@H]2O1
InChIInChI=1S/C18H17F3N2O3/c19-13-2-1-8(4-14(25)9-5-10(24)6-9)3-11(13)18(16(20)21)12-7-15(12)26-17(22)23-18/h1-3,9,12,15-16H,4-7H2,(H2,22,23)/t12-,15+,18+/m0/s1
InChIKeyKMZXXYCQKLWBMT-WBHUJUFNSA-N
MW366.34 g/mol
LogP2.11
Rot. Bonds5

About 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

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 (PubChem CID 159181973) has the molecular formula C18H17F3N2O3 and a molecular weight of 366.34 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name3-[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
PubChem CID159181973
Molecular FormulaC18H17F3N2O3
Molecular Weight366.34 g/mol
Exact Mass366.12
IUPAC Name3-[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
SMILESNC1=N[C@@](c2cc(CC(=O)C3CC(=O)C3)ccc2F)(C(F)F)[C@H]2C[C@H]2O1
InChIInChI=1S/C18H17F3N2O3/c19-13-2-1-8(4-14(25)9-5-10(24)6-9)3-11(13)18(16(20)21)12-7-15(12)26-17(22)23-18/h1-3,9,12,15-16H,4-7H2,(H2,22,23)/t12-,15+,18+/m0/s1
InChIKeyKMZXXYCQKLWBMT-WBHUJUFNSA-N
XLogP2.11
TPSA81.75 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.34
LogP ≤ 52.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 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 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-fluorophenyl]-1-[5-(fluoromethoxy)-2-pyridinyl]ethanone
CID 148972881
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-prop-2-enoxypyrazin-2-yl)ethanone
CID 160556849
N-[3-[(1R,5S,6R)-3-amino-5-(difluoromethyl)-2-oxa-4-azabicyclo[4.1.0]hept-3-en-5-yl]-4-fluorophenyl]cyclopropanecarboxamide
CID 90413093
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-[(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
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
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
(1R,5S,6R)-5-(difluoromethyl)-5-[2-fluoro-5-[(2-methoxypyrido[3,4-b]pyrazin-5-yl)methyl]phenyl]-2-oxa-4-azabicyclo[4.1.0]hept-3-en-3-amine
CID 158121454
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
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]-4-fluorophenyl]-2-(1-fluoroethyl)-1,3-oxazole-4-carboxamide
CID 90412782

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is NC1=N[C@@](c2cc(CC(=O)C3CC(=O)C3)ccc2F)(C(F)F)[C@H]2C[C@H]2O1.
What is the InChIKey of 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?
The InChIKey is KMZXXYCQKLWBMT-WBHUJUFNSA-N. The full InChI is InChI=1S/C18H17F3N2O3/c19-13-2-1-8(4-14(25)9-5-10(24)6-9)3-11(13)18(16(20)21)12-7-15(12)26-17(22)23-18/h1-3,9,12,15-16H,4-7H2,(H2,22,23)/t12-,15+,18+/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 366.34 g/mol, XLogP of 2.11, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 159181973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).