7-fluoro-1-(1,2-oxazol-3-ylmethyl)-3,5-dihydro-2H-1,5-benzodiazepin-4-one

C13H12FN3O2 — CID 71983351

IUPAC7-fluoro-1-(1,2-oxazol-3-ylmethyl)-3,5-dihydro-2H-1,5-benzodiazepin-4-one
SMILESO=C1CCN(Cc2ccon2)c2ccc(F)cc2N1
InChIInChI=1S/C13H12FN3O2/c14-9-1-2-12-11(7-9)15-13(18)3-5-17(12)8-10-4-6-19-16-10/h1-2,4,6-7H,3,5,8H2,(H,15,18)
InChIKeyABRFQZZSOSUWKM-UHFFFAOYSA-N
MW261.26 g/mol
LogP2.16
Rot. Bonds2

About 7-fluoro-1-(1,2-oxazol-3-ylmethyl)-3,5-dihydro-2H-1,5-benzodiazepin-4-one

7-fluoro-1-(1,2-oxazol-3-ylmethyl)-3,5-dihydro-2H-1,5-benzodiazepin-4-one (PubChem CID 71983351) has the molecular formula C13H12FN3O2 and a molecular weight of 261.26 g/mol. Its IUPAC name is 7-fluoro-1-(1,2-oxazol-3-ylmethyl)-3,5-dihydro-2H-1,5-benzodiazepin-4-one.

Molecular Properties

Compound Name7-fluoro-1-(1,2-oxazol-3-ylmethyl)-3,5-dihydro-2H-1,5-benzodiazepin-4-one
PubChem CID71983351
Molecular FormulaC13H12FN3O2
Molecular Weight261.26 g/mol
Exact Mass261.09
IUPAC Name7-fluoro-1-(1,2-oxazol-3-ylmethyl)-3,5-dihydro-2H-1,5-benzodiazepin-4-one
SMILESO=C1CCN(Cc2ccon2)c2ccc(F)cc2N1
InChIInChI=1S/C13H12FN3O2/c14-9-1-2-12-11(7-9)15-13(18)3-5-17(12)8-10-4-6-19-16-10/h1-2,4,6-7H,3,5,8H2,(H,15,18)
InChIKeyABRFQZZSOSUWKM-UHFFFAOYSA-N
XLogP2.16
TPSA58.37 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.26
LogP ≤ 52.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 7-fluoro-1-(1,2-oxazol-3-ylmethyl)-3,5-dihydro-2H-1,5-benzodiazepin-4-one?
The IUPAC name of 7-fluoro-1-(1,2-oxazol-3-ylmethyl)-3,5-dihydro-2H-1,5-benzodiazepin-4-one (CID 71983351) is 7-fluoro-1-(1,2-oxazol-3-ylmethyl)-3,5-dihydro-2H-1,5-benzodiazepin-4-one.
What is the SMILES notation for 7-fluoro-1-(1,2-oxazol-3-ylmethyl)-3,5-dihydro-2H-1,5-benzodiazepin-4-one?
The canonical SMILES for 7-fluoro-1-(1,2-oxazol-3-ylmethyl)-3,5-dihydro-2H-1,5-benzodiazepin-4-one is O=C1CCN(Cc2ccon2)c2ccc(F)cc2N1.
What is the InChIKey of 7-fluoro-1-(1,2-oxazol-3-ylmethyl)-3,5-dihydro-2H-1,5-benzodiazepin-4-one?
The InChIKey is ABRFQZZSOSUWKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12FN3O2/c14-9-1-2-12-11(7-9)15-13(18)3-5-17(12)8-10-4-6-19-16-10/h1-2,4,6-7H,3,5,8H2,(H,15,18).
What are the key properties of 7-fluoro-1-(1,2-oxazol-3-ylmethyl)-3,5-dihydro-2H-1,5-benzodiazepin-4-one?
7-fluoro-1-(1,2-oxazol-3-ylmethyl)-3,5-dihydro-2H-1,5-benzodiazepin-4-one has a molecular weight of 261.26 g/mol, XLogP of 2.16, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-fluoro-1-(1,2-oxazol-3-ylmethyl)-3,5-dihydro-2H-1,5-benzodiazepin-4-one is sourced from PubChem (CID 71983351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).