(1S,7R)-1-(5-bromo-2-fluorophenyl)-5-oxa-2-azabicyclo[5.1.0]octan-3-one

C12H11BrFNO2 — CID 58562923

IUPAC(1S,7R)-1-(5-bromo-2-fluorophenyl)-5-oxa-2-azabicyclo[5.1.0]octan-3-one
SMILESO=C1COC[C@@H]2C[C@]2(c2cc(Br)ccc2F)N1
InChIInChI=1S/C12H11BrFNO2/c13-8-1-2-10(14)9(3-8)12-4-7(12)5-17-6-11(16)15-12/h1-3,7H,4-6H2,(H,15,16)/t7-,12-/m0/s1
InChIKeyPURZAVNZGAXWEM-MADCSZMMSA-N
MW300.13 g/mol
LogP1.95
Rot. Bonds1

About (1S,7R)-1-(5-bromo-2-fluorophenyl)-5-oxa-2-azabicyclo[5.1.0]octan-3-one

(1S,7R)-1-(5-bromo-2-fluorophenyl)-5-oxa-2-azabicyclo[5.1.0]octan-3-one (PubChem CID 58562923) has the molecular formula C12H11BrFNO2 and a molecular weight of 300.13 g/mol. Its IUPAC name is (1S,7R)-1-(5-bromo-2-fluorophenyl)-5-oxa-2-azabicyclo[5.1.0]octan-3-one.

Molecular Properties

Compound Name(1S,7R)-1-(5-bromo-2-fluorophenyl)-5-oxa-2-azabicyclo[5.1.0]octan-3-one
PubChem CID58562923
Molecular FormulaC12H11BrFNO2
Molecular Weight300.13 g/mol
Exact Mass299.00
IUPAC Name(1S,7R)-1-(5-bromo-2-fluorophenyl)-5-oxa-2-azabicyclo[5.1.0]octan-3-one
SMILESO=C1COC[C@@H]2C[C@]2(c2cc(Br)ccc2F)N1
InChIInChI=1S/C12H11BrFNO2/c13-8-1-2-10(14)9(3-8)12-4-7(12)5-17-6-11(16)15-12/h1-3,7H,4-6H2,(H,15,16)/t7-,12-/m0/s1
InChIKeyPURZAVNZGAXWEM-MADCSZMMSA-N
XLogP1.95
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.13
LogP ≤ 51.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (1S,7R)-1-(5-bromo-2-fluorophenyl)-5-oxa-2-azabicyclo[5.1.0]octan-3-one?
The IUPAC name of (1S,7R)-1-(5-bromo-2-fluorophenyl)-5-oxa-2-azabicyclo[5.1.0]octan-3-one (CID 58562923) is (1S,7R)-1-(5-bromo-2-fluorophenyl)-5-oxa-2-azabicyclo[5.1.0]octan-3-one.
What is the SMILES notation for (1S,7R)-1-(5-bromo-2-fluorophenyl)-5-oxa-2-azabicyclo[5.1.0]octan-3-one?
The canonical SMILES for (1S,7R)-1-(5-bromo-2-fluorophenyl)-5-oxa-2-azabicyclo[5.1.0]octan-3-one is O=C1COC[C@@H]2C[C@]2(c2cc(Br)ccc2F)N1.
What is the InChIKey of (1S,7R)-1-(5-bromo-2-fluorophenyl)-5-oxa-2-azabicyclo[5.1.0]octan-3-one?
The InChIKey is PURZAVNZGAXWEM-MADCSZMMSA-N. The full InChI is InChI=1S/C12H11BrFNO2/c13-8-1-2-10(14)9(3-8)12-4-7(12)5-17-6-11(16)15-12/h1-3,7H,4-6H2,(H,15,16)/t7-,12-/m0/s1.
What are the key properties of (1S,7R)-1-(5-bromo-2-fluorophenyl)-5-oxa-2-azabicyclo[5.1.0]octan-3-one?
(1S,7R)-1-(5-bromo-2-fluorophenyl)-5-oxa-2-azabicyclo[5.1.0]octan-3-one has a molecular weight of 300.13 g/mol, XLogP of 1.95, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,7R)-1-(5-bromo-2-fluorophenyl)-5-oxa-2-azabicyclo[5.1.0]octan-3-one is sourced from PubChem (CID 58562923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).