N-[(1R,5S,6R)-5-(5-bromo-2-fluoro-3-pyridinyl)-5-(fluoromethyl)-2-oxa-4-azabicyclo[4.1.0]hept-3-en-3-yl]benzamide

C18H14BrF2N3O2 — CID 90441841

IUPACN-[(1R,5S,6R)-5-(5-bromo-2-fluoro-3-pyridinyl)-5-(fluoromethyl)-2-oxa-4-azabicyclo[4.1.0]hept-3-en-3-yl]benzamide
SMILESO=C(NC1=N[C@](CF)(c2cc(Br)cnc2F)[C@H]2C[C@H]2O1)c1ccccc1
InChIInChI=1S/C18H14BrF2N3O2/c19-11-6-13(15(21)22-8-11)18(9-20)12-7-14(12)26-17(24-18)23-16(25)10-4-2-1-3-5-10/h1-6,8,12,14H,7,9H2,(H,23,24,25)/t12-,14+,18-/m0/s1
InChIKeyPLNGPWDDVCWUPX-WRSAYESZSA-N
MW422.23 g/mol
LogP3.35
Rot. Bonds3

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

N-[(1R,5S,6R)-5-(5-bromo-2-fluoro-3-pyridinyl)-5-(fluoromethyl)-2-oxa-4-azabicyclo[4.1.0]hept-3-en-3-yl]benzamide (PubChem CID 90441841) has the molecular formula C18H14BrF2N3O2 and a molecular weight of 422.23 g/mol. Its IUPAC name is N-[(1R,5S,6R)-5-(5-bromo-2-fluoro-3-pyridinyl)-5-(fluoromethyl)-2-oxa-4-azabicyclo[4.1.0]hept-3-en-3-yl]benzamide.

Molecular Properties

Compound NameN-[(1R,5S,6R)-5-(5-bromo-2-fluoro-3-pyridinyl)-5-(fluoromethyl)-2-oxa-4-azabicyclo[4.1.0]hept-3-en-3-yl]benzamide
PubChem CID90441841
Molecular FormulaC18H14BrF2N3O2
Molecular Weight422.23 g/mol
Exact Mass421.02
IUPAC NameN-[(1R,5S,6R)-5-(5-bromo-2-fluoro-3-pyridinyl)-5-(fluoromethyl)-2-oxa-4-azabicyclo[4.1.0]hept-3-en-3-yl]benzamide
SMILESO=C(NC1=N[C@](CF)(c2cc(Br)cnc2F)[C@H]2C[C@H]2O1)c1ccccc1
InChIInChI=1S/C18H14BrF2N3O2/c19-11-6-13(15(21)22-8-11)18(9-20)12-7-14(12)26-17(24-18)23-16(25)10-4-2-1-3-5-10/h1-6,8,12,14H,7,9H2,(H,23,24,25)/t12-,14+,18-/m0/s1
InChIKeyPLNGPWDDVCWUPX-WRSAYESZSA-N
XLogP3.35
TPSA63.58 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.23
LogP ≤ 53.35
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-[(1R,5S,6R)-5-(5-bromo-2-fluoro-3-pyridinyl)-5-(fluoromethyl)-2-oxa-4-azabicyclo[4.1.0]hept-3-en-3-yl]benzamide?
The IUPAC name of N-[(1R,5S,6R)-5-(5-bromo-2-fluoro-3-pyridinyl)-5-(fluoromethyl)-2-oxa-4-azabicyclo[4.1.0]hept-3-en-3-yl]benzamide (CID 90441841) is N-[(1R,5S,6R)-5-(5-bromo-2-fluoro-3-pyridinyl)-5-(fluoromethyl)-2-oxa-4-azabicyclo[4.1.0]hept-3-en-3-yl]benzamide.
What is the SMILES notation for N-[(1R,5S,6R)-5-(5-bromo-2-fluoro-3-pyridinyl)-5-(fluoromethyl)-2-oxa-4-azabicyclo[4.1.0]hept-3-en-3-yl]benzamide?
The canonical SMILES for N-[(1R,5S,6R)-5-(5-bromo-2-fluoro-3-pyridinyl)-5-(fluoromethyl)-2-oxa-4-azabicyclo[4.1.0]hept-3-en-3-yl]benzamide is O=C(NC1=N[C@](CF)(c2cc(Br)cnc2F)[C@H]2C[C@H]2O1)c1ccccc1.
What is the InChIKey of N-[(1R,5S,6R)-5-(5-bromo-2-fluoro-3-pyridinyl)-5-(fluoromethyl)-2-oxa-4-azabicyclo[4.1.0]hept-3-en-3-yl]benzamide?
The InChIKey is PLNGPWDDVCWUPX-WRSAYESZSA-N. The full InChI is InChI=1S/C18H14BrF2N3O2/c19-11-6-13(15(21)22-8-11)18(9-20)12-7-14(12)26-17(24-18)23-16(25)10-4-2-1-3-5-10/h1-6,8,12,14H,7,9H2,(H,23,24,25)/t12-,14+,18-/m0/s1.
What are the key properties of N-[(1R,5S,6R)-5-(5-bromo-2-fluoro-3-pyridinyl)-5-(fluoromethyl)-2-oxa-4-azabicyclo[4.1.0]hept-3-en-3-yl]benzamide?
N-[(1R,5S,6R)-5-(5-bromo-2-fluoro-3-pyridinyl)-5-(fluoromethyl)-2-oxa-4-azabicyclo[4.1.0]hept-3-en-3-yl]benzamide has a molecular weight of 422.23 g/mol, XLogP of 3.35, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1R,5S,6R)-5-(5-bromo-2-fluoro-3-pyridinyl)-5-(fluoromethyl)-2-oxa-4-azabicyclo[4.1.0]hept-3-en-3-yl]benzamide is sourced from PubChem (CID 90441841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).