6-(1H-imidazol-2-ylmethyl)-8-(methylamino)-5,8-dihydro-4H-[1,3]oxazolo[4,5-d]azepin-7-one

C12H15N5O2 — CID 23554765

IUPAC6-(1H-imidazol-2-ylmethyl)-8-(methylamino)-5,8-dihydro-4H-[1,3]oxazolo[4,5-d]azepin-7-one
SMILESCNC1C(=O)N(Cc2ncc[nH]2)CCc2ncoc21
InChIInChI=1S/C12H15N5O2/c1-13-10-11-8(16-7-19-11)2-5-17(12(10)18)6-9-14-3-4-15-9/h3-4,7,10,13H,2,5-6H2,1H3,(H,14,15)
InChIKeyOFAYSYUDXMUASP-UHFFFAOYSA-N
MW261.28 g/mol
LogP0.24
Rot. Bonds3

About 6-(1H-imidazol-2-ylmethyl)-8-(methylamino)-5,8-dihydro-4H-[1,3]oxazolo[4,5-d]azepin-7-one

6-(1H-imidazol-2-ylmethyl)-8-(methylamino)-5,8-dihydro-4H-[1,3]oxazolo[4,5-d]azepin-7-one (PubChem CID 23554765) has the molecular formula C12H15N5O2 and a molecular weight of 261.28 g/mol. Its IUPAC name is 6-(1H-imidazol-2-ylmethyl)-8-(methylamino)-5,8-dihydro-4H-[1,3]oxazolo[4,5-d]azepin-7-one.

Molecular Properties

Compound Name6-(1H-imidazol-2-ylmethyl)-8-(methylamino)-5,8-dihydro-4H-[1,3]oxazolo[4,5-d]azepin-7-one
PubChem CID23554765
Molecular FormulaC12H15N5O2
Molecular Weight261.28 g/mol
Exact Mass261.12
IUPAC Name6-(1H-imidazol-2-ylmethyl)-8-(methylamino)-5,8-dihydro-4H-[1,3]oxazolo[4,5-d]azepin-7-one
SMILESCNC1C(=O)N(Cc2ncc[nH]2)CCc2ncoc21
InChIInChI=1S/C12H15N5O2/c1-13-10-11-8(16-7-19-11)2-5-17(12(10)18)6-9-14-3-4-15-9/h3-4,7,10,13H,2,5-6H2,1H3,(H,14,15)
InChIKeyOFAYSYUDXMUASP-UHFFFAOYSA-N
XLogP0.24
TPSA87.05 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.28
LogP ≤ 50.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 6-(1H-imidazol-2-ylmethyl)-8-(methylamino)-5,8-dihydro-4H-[1,3]oxazolo[4,5-d]azepin-7-one?
The IUPAC name of 6-(1H-imidazol-2-ylmethyl)-8-(methylamino)-5,8-dihydro-4H-[1,3]oxazolo[4,5-d]azepin-7-one (CID 23554765) is 6-(1H-imidazol-2-ylmethyl)-8-(methylamino)-5,8-dihydro-4H-[1,3]oxazolo[4,5-d]azepin-7-one.
What is the SMILES notation for 6-(1H-imidazol-2-ylmethyl)-8-(methylamino)-5,8-dihydro-4H-[1,3]oxazolo[4,5-d]azepin-7-one?
The canonical SMILES for 6-(1H-imidazol-2-ylmethyl)-8-(methylamino)-5,8-dihydro-4H-[1,3]oxazolo[4,5-d]azepin-7-one is CNC1C(=O)N(Cc2ncc[nH]2)CCc2ncoc21.
What is the InChIKey of 6-(1H-imidazol-2-ylmethyl)-8-(methylamino)-5,8-dihydro-4H-[1,3]oxazolo[4,5-d]azepin-7-one?
The InChIKey is OFAYSYUDXMUASP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15N5O2/c1-13-10-11-8(16-7-19-11)2-5-17(12(10)18)6-9-14-3-4-15-9/h3-4,7,10,13H,2,5-6H2,1H3,(H,14,15).
What are the key properties of 6-(1H-imidazol-2-ylmethyl)-8-(methylamino)-5,8-dihydro-4H-[1,3]oxazolo[4,5-d]azepin-7-one?
6-(1H-imidazol-2-ylmethyl)-8-(methylamino)-5,8-dihydro-4H-[1,3]oxazolo[4,5-d]azepin-7-one has a molecular weight of 261.28 g/mol, XLogP of 0.24, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(1H-imidazol-2-ylmethyl)-8-(methylamino)-5,8-dihydro-4H-[1,3]oxazolo[4,5-d]azepin-7-one is sourced from PubChem (CID 23554765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).