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

C11H13N5O2 — CID 23554769

IUPAC6-(1H-imidazol-5-yl)-8-(methylamino)-5,8-dihydro-4H-[1,3]oxazolo[4,5-d]azepin-7-one
SMILESCNC1C(=O)N(c2cnc[nH]2)CCc2ncoc21
InChIInChI=1S/C11H13N5O2/c1-12-9-10-7(15-6-18-10)2-3-16(11(9)17)8-4-13-5-14-8/h4-6,9,12H,2-3H2,1H3,(H,13,14)
InChIKeyDEMMSBNPKMTDCZ-UHFFFAOYSA-N
MW247.26 g/mol
LogP0.25
Rot. Bonds2

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

6-(1H-imidazol-5-yl)-8-(methylamino)-5,8-dihydro-4H-[1,3]oxazolo[4,5-d]azepin-7-one (PubChem CID 23554769) has the molecular formula C11H13N5O2 and a molecular weight of 247.26 g/mol. Its IUPAC name is 6-(1H-imidazol-5-yl)-8-(methylamino)-5,8-dihydro-4H-[1,3]oxazolo[4,5-d]azepin-7-one.

Molecular Properties

Compound Name6-(1H-imidazol-5-yl)-8-(methylamino)-5,8-dihydro-4H-[1,3]oxazolo[4,5-d]azepin-7-one
PubChem CID23554769
Molecular FormulaC11H13N5O2
Molecular Weight247.26 g/mol
Exact Mass247.11
IUPAC Name6-(1H-imidazol-5-yl)-8-(methylamino)-5,8-dihydro-4H-[1,3]oxazolo[4,5-d]azepin-7-one
SMILESCNC1C(=O)N(c2cnc[nH]2)CCc2ncoc21
InChIInChI=1S/C11H13N5O2/c1-12-9-10-7(15-6-18-10)2-3-16(11(9)17)8-4-13-5-14-8/h4-6,9,12H,2-3H2,1H3,(H,13,14)
InChIKeyDEMMSBNPKMTDCZ-UHFFFAOYSA-N
XLogP0.25
TPSA87.05 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.26
LogP ≤ 50.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 6-(1H-imidazol-5-yl)-8-(methylamino)-5,8-dihydro-4H-[1,3]oxazolo[4,5-d]azepin-7-one?
The IUPAC name of 6-(1H-imidazol-5-yl)-8-(methylamino)-5,8-dihydro-4H-[1,3]oxazolo[4,5-d]azepin-7-one (CID 23554769) is 6-(1H-imidazol-5-yl)-8-(methylamino)-5,8-dihydro-4H-[1,3]oxazolo[4,5-d]azepin-7-one.
What is the SMILES notation for 6-(1H-imidazol-5-yl)-8-(methylamino)-5,8-dihydro-4H-[1,3]oxazolo[4,5-d]azepin-7-one?
The canonical SMILES for 6-(1H-imidazol-5-yl)-8-(methylamino)-5,8-dihydro-4H-[1,3]oxazolo[4,5-d]azepin-7-one is CNC1C(=O)N(c2cnc[nH]2)CCc2ncoc21.
What is the InChIKey of 6-(1H-imidazol-5-yl)-8-(methylamino)-5,8-dihydro-4H-[1,3]oxazolo[4,5-d]azepin-7-one?
The InChIKey is DEMMSBNPKMTDCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13N5O2/c1-12-9-10-7(15-6-18-10)2-3-16(11(9)17)8-4-13-5-14-8/h4-6,9,12H,2-3H2,1H3,(H,13,14).
What are the key properties of 6-(1H-imidazol-5-yl)-8-(methylamino)-5,8-dihydro-4H-[1,3]oxazolo[4,5-d]azepin-7-one?
6-(1H-imidazol-5-yl)-8-(methylamino)-5,8-dihydro-4H-[1,3]oxazolo[4,5-d]azepin-7-one has a molecular weight of 247.26 g/mol, XLogP of 0.25, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(1H-imidazol-5-yl)-8-(methylamino)-5,8-dihydro-4H-[1,3]oxazolo[4,5-d]azepin-7-one is sourced from PubChem (CID 23554769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).