3-[(1R,5S,6R)-3-amino-5-(difluoromethyl)-2-oxa-4-azabicyclo[4.1.0]hept-3-en-5-yl]-4-fluoro-N-[(2S)-1-methoxypropan-2-yl]benzamide

C17H20F3N3O3 — CID 90413180

IUPAC3-[(1R,5S,6R)-3-amino-5-(difluoromethyl)-2-oxa-4-azabicyclo[4.1.0]hept-3-en-5-yl]-4-fluoro-N-[(2S)-1-methoxypropan-2-yl]benzamide
SMILESCOC[C@H](C)NC(=O)c1ccc(F)c([C@@]2(C(F)F)N=C(N)O[C@@H]3C[C@@H]32)c1
InChIInChI=1S/C17H20F3N3O3/c1-8(7-25-2)22-14(24)9-3-4-12(18)10(5-9)17(15(19)20)11-6-13(11)26-16(21)23-17/h3-5,8,11,13,15H,6-7H2,1-2H3,(H2,21,23)(H,22,24)/t8-,11-,13+,17+/m0/s1
InChIKeyANIGUUQHMJMCED-YHFRSODSSA-N
MW371.36 g/mol
LogP1.78
Rot. Bonds6

About 3-[(1R,5S,6R)-3-amino-5-(difluoromethyl)-2-oxa-4-azabicyclo[4.1.0]hept-3-en-5-yl]-4-fluoro-N-[(2S)-1-methoxypropan-2-yl]benzamide

3-[(1R,5S,6R)-3-amino-5-(difluoromethyl)-2-oxa-4-azabicyclo[4.1.0]hept-3-en-5-yl]-4-fluoro-N-[(2S)-1-methoxypropan-2-yl]benzamide (PubChem CID 90413180) has the molecular formula C17H20F3N3O3 and a molecular weight of 371.36 g/mol. Its IUPAC name is 3-[(1R,5S,6R)-3-amino-5-(difluoromethyl)-2-oxa-4-azabicyclo[4.1.0]hept-3-en-5-yl]-4-fluoro-N-[(2S)-1-methoxypropan-2-yl]benzamide.

Molecular Properties

Compound Name3-[(1R,5S,6R)-3-amino-5-(difluoromethyl)-2-oxa-4-azabicyclo[4.1.0]hept-3-en-5-yl]-4-fluoro-N-[(2S)-1-methoxypropan-2-yl]benzamide
PubChem CID90413180
Molecular FormulaC17H20F3N3O3
Molecular Weight371.36 g/mol
Exact Mass371.15
IUPAC Name3-[(1R,5S,6R)-3-amino-5-(difluoromethyl)-2-oxa-4-azabicyclo[4.1.0]hept-3-en-5-yl]-4-fluoro-N-[(2S)-1-methoxypropan-2-yl]benzamide
SMILESCOC[C@H](C)NC(=O)c1ccc(F)c([C@@]2(C(F)F)N=C(N)O[C@@H]3C[C@@H]32)c1
InChIInChI=1S/C17H20F3N3O3/c1-8(7-25-2)22-14(24)9-3-4-12(18)10(5-9)17(15(19)20)11-6-13(11)26-16(21)23-17/h3-5,8,11,13,15H,6-7H2,1-2H3,(H2,21,23)(H,22,24)/t8-,11-,13+,17+/m0/s1
InChIKeyANIGUUQHMJMCED-YHFRSODSSA-N
XLogP1.78
TPSA85.94 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.36
LogP ≤ 51.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[(1R,5S,6R)-3-amino-5-(difluoromethyl)-2-oxa-4-azabicyclo[4.1.0]hept-3-en-5-yl]-4-fluoro-N-[(2S)-1-methoxypropan-2-yl]benzamide?
The IUPAC name of 3-[(1R,5S,6R)-3-amino-5-(difluoromethyl)-2-oxa-4-azabicyclo[4.1.0]hept-3-en-5-yl]-4-fluoro-N-[(2S)-1-methoxypropan-2-yl]benzamide (CID 90413180) is 3-[(1R,5S,6R)-3-amino-5-(difluoromethyl)-2-oxa-4-azabicyclo[4.1.0]hept-3-en-5-yl]-4-fluoro-N-[(2S)-1-methoxypropan-2-yl]benzamide.
What is the SMILES notation for 3-[(1R,5S,6R)-3-amino-5-(difluoromethyl)-2-oxa-4-azabicyclo[4.1.0]hept-3-en-5-yl]-4-fluoro-N-[(2S)-1-methoxypropan-2-yl]benzamide?
The canonical SMILES for 3-[(1R,5S,6R)-3-amino-5-(difluoromethyl)-2-oxa-4-azabicyclo[4.1.0]hept-3-en-5-yl]-4-fluoro-N-[(2S)-1-methoxypropan-2-yl]benzamide is COC[C@H](C)NC(=O)c1ccc(F)c([C@@]2(C(F)F)N=C(N)O[C@@H]3C[C@@H]32)c1.
What is the InChIKey of 3-[(1R,5S,6R)-3-amino-5-(difluoromethyl)-2-oxa-4-azabicyclo[4.1.0]hept-3-en-5-yl]-4-fluoro-N-[(2S)-1-methoxypropan-2-yl]benzamide?
The InChIKey is ANIGUUQHMJMCED-YHFRSODSSA-N. The full InChI is InChI=1S/C17H20F3N3O3/c1-8(7-25-2)22-14(24)9-3-4-12(18)10(5-9)17(15(19)20)11-6-13(11)26-16(21)23-17/h3-5,8,11,13,15H,6-7H2,1-2H3,(H2,21,23)(H,22,24)/t8-,11-,13+,17+/m0/s1.
What are the key properties of 3-[(1R,5S,6R)-3-amino-5-(difluoromethyl)-2-oxa-4-azabicyclo[4.1.0]hept-3-en-5-yl]-4-fluoro-N-[(2S)-1-methoxypropan-2-yl]benzamide?
3-[(1R,5S,6R)-3-amino-5-(difluoromethyl)-2-oxa-4-azabicyclo[4.1.0]hept-3-en-5-yl]-4-fluoro-N-[(2S)-1-methoxypropan-2-yl]benzamide has a molecular weight of 371.36 g/mol, XLogP of 1.78, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1R,5S,6R)-3-amino-5-(difluoromethyl)-2-oxa-4-azabicyclo[4.1.0]hept-3-en-5-yl]-4-fluoro-N-[(2S)-1-methoxypropan-2-yl]benzamide is sourced from PubChem (CID 90413180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).