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

C18H13BrF3N3O2 — CID 90441865

IUPACN-[(5S,6R)-5-(5-bromo-2-fluoro-3-pyridinyl)-5-(difluoromethyl)-2-oxa-4-azabicyclo[4.1.0]hept-3-en-3-yl]benzamide
SMILESO=C(NC1=N[C@@](c2cc(Br)cnc2F)(C(F)F)[C@H]2CC2O1)c1ccccc1
InChIInChI=1S/C18H13BrF3N3O2/c19-10-6-12(14(20)23-8-10)18(16(21)22)11-7-13(11)27-17(25-18)24-15(26)9-4-2-1-3-5-9/h1-6,8,11,13,16H,7H2,(H,24,25,26)/t11-,13?,18-/m0/s1
InChIKeyLSTQSSREDPLSFO-PLHJJSIISA-N
MW440.22 g/mol
LogP3.65
Rot. Bonds3

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

N-[(5S,6R)-5-(5-bromo-2-fluoro-3-pyridinyl)-5-(difluoromethyl)-2-oxa-4-azabicyclo[4.1.0]hept-3-en-3-yl]benzamide (PubChem CID 90441865) has the molecular formula C18H13BrF3N3O2 and a molecular weight of 440.22 g/mol. Its IUPAC name is N-[(5S,6R)-5-(5-bromo-2-fluoro-3-pyridinyl)-5-(difluoromethyl)-2-oxa-4-azabicyclo[4.1.0]hept-3-en-3-yl]benzamide.

Molecular Properties

Compound NameN-[(5S,6R)-5-(5-bromo-2-fluoro-3-pyridinyl)-5-(difluoromethyl)-2-oxa-4-azabicyclo[4.1.0]hept-3-en-3-yl]benzamide
PubChem CID90441865
Molecular FormulaC18H13BrF3N3O2
Molecular Weight440.22 g/mol
Exact Mass439.01
IUPAC NameN-[(5S,6R)-5-(5-bromo-2-fluoro-3-pyridinyl)-5-(difluoromethyl)-2-oxa-4-azabicyclo[4.1.0]hept-3-en-3-yl]benzamide
SMILESO=C(NC1=N[C@@](c2cc(Br)cnc2F)(C(F)F)[C@H]2CC2O1)c1ccccc1
InChIInChI=1S/C18H13BrF3N3O2/c19-10-6-12(14(20)23-8-10)18(16(21)22)11-7-13(11)27-17(25-18)24-15(26)9-4-2-1-3-5-9/h1-6,8,11,13,16H,7H2,(H,24,25,26)/t11-,13?,18-/m0/s1
InChIKeyLSTQSSREDPLSFO-PLHJJSIISA-N
XLogP3.65
TPSA63.58 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.22
LogP ≤ 53.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[(5S,6R)-5-(5-bromo-2-fluoro-3-pyridinyl)-5-(difluoromethyl)-2-oxa-4-azabicyclo[4.1.0]hept-3-en-3-yl]benzamide?
The IUPAC name of N-[(5S,6R)-5-(5-bromo-2-fluoro-3-pyridinyl)-5-(difluoromethyl)-2-oxa-4-azabicyclo[4.1.0]hept-3-en-3-yl]benzamide (CID 90441865) is N-[(5S,6R)-5-(5-bromo-2-fluoro-3-pyridinyl)-5-(difluoromethyl)-2-oxa-4-azabicyclo[4.1.0]hept-3-en-3-yl]benzamide.
What is the SMILES notation for N-[(5S,6R)-5-(5-bromo-2-fluoro-3-pyridinyl)-5-(difluoromethyl)-2-oxa-4-azabicyclo[4.1.0]hept-3-en-3-yl]benzamide?
The canonical SMILES for N-[(5S,6R)-5-(5-bromo-2-fluoro-3-pyridinyl)-5-(difluoromethyl)-2-oxa-4-azabicyclo[4.1.0]hept-3-en-3-yl]benzamide is O=C(NC1=N[C@@](c2cc(Br)cnc2F)(C(F)F)[C@H]2CC2O1)c1ccccc1.
What is the InChIKey of N-[(5S,6R)-5-(5-bromo-2-fluoro-3-pyridinyl)-5-(difluoromethyl)-2-oxa-4-azabicyclo[4.1.0]hept-3-en-3-yl]benzamide?
The InChIKey is LSTQSSREDPLSFO-PLHJJSIISA-N. The full InChI is InChI=1S/C18H13BrF3N3O2/c19-10-6-12(14(20)23-8-10)18(16(21)22)11-7-13(11)27-17(25-18)24-15(26)9-4-2-1-3-5-9/h1-6,8,11,13,16H,7H2,(H,24,25,26)/t11-,13?,18-/m0/s1.
What are the key properties of N-[(5S,6R)-5-(5-bromo-2-fluoro-3-pyridinyl)-5-(difluoromethyl)-2-oxa-4-azabicyclo[4.1.0]hept-3-en-3-yl]benzamide?
N-[(5S,6R)-5-(5-bromo-2-fluoro-3-pyridinyl)-5-(difluoromethyl)-2-oxa-4-azabicyclo[4.1.0]hept-3-en-3-yl]benzamide has a molecular weight of 440.22 g/mol, XLogP of 3.65, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(5S,6R)-5-(5-bromo-2-fluoro-3-pyridinyl)-5-(difluoromethyl)-2-oxa-4-azabicyclo[4.1.0]hept-3-en-3-yl]benzamide is sourced from PubChem (CID 90441865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).