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

C13H19N3O3 — CID 23554619

IUPAC8-(methylamino)-6-(oxolan-3-ylmethyl)-5,8-dihydro-4H-[1,3]oxazolo[4,5-d]azepin-7-one
SMILESCNC1C(=O)N(CC2CCOC2)CCc2ncoc21
InChIInChI=1S/C13H19N3O3/c1-14-11-12-10(15-8-19-12)2-4-16(13(11)17)6-9-3-5-18-7-9/h8-9,11,14H,2-7H2,1H3
InChIKeyQJSCKTDOLJZLTR-UHFFFAOYSA-N
MW265.31 g/mol
LogP0.36
Rot. Bonds3

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

8-(methylamino)-6-(oxolan-3-ylmethyl)-5,8-dihydro-4H-[1,3]oxazolo[4,5-d]azepin-7-one (PubChem CID 23554619) has the molecular formula C13H19N3O3 and a molecular weight of 265.31 g/mol. Its IUPAC name is 8-(methylamino)-6-(oxolan-3-ylmethyl)-5,8-dihydro-4H-[1,3]oxazolo[4,5-d]azepin-7-one.

Molecular Properties

Compound Name8-(methylamino)-6-(oxolan-3-ylmethyl)-5,8-dihydro-4H-[1,3]oxazolo[4,5-d]azepin-7-one
PubChem CID23554619
Molecular FormulaC13H19N3O3
Molecular Weight265.31 g/mol
Exact Mass265.14
IUPAC Name8-(methylamino)-6-(oxolan-3-ylmethyl)-5,8-dihydro-4H-[1,3]oxazolo[4,5-d]azepin-7-one
SMILESCNC1C(=O)N(CC2CCOC2)CCc2ncoc21
InChIInChI=1S/C13H19N3O3/c1-14-11-12-10(15-8-19-12)2-4-16(13(11)17)6-9-3-5-18-7-9/h8-9,11,14H,2-7H2,1H3
InChIKeyQJSCKTDOLJZLTR-UHFFFAOYSA-N
XLogP0.36
TPSA67.60 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.31
LogP ≤ 50.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 8-(methylamino)-6-(oxolan-3-ylmethyl)-5,8-dihydro-4H-[1,3]oxazolo[4,5-d]azepin-7-one?
The IUPAC name of 8-(methylamino)-6-(oxolan-3-ylmethyl)-5,8-dihydro-4H-[1,3]oxazolo[4,5-d]azepin-7-one (CID 23554619) is 8-(methylamino)-6-(oxolan-3-ylmethyl)-5,8-dihydro-4H-[1,3]oxazolo[4,5-d]azepin-7-one.
What is the SMILES notation for 8-(methylamino)-6-(oxolan-3-ylmethyl)-5,8-dihydro-4H-[1,3]oxazolo[4,5-d]azepin-7-one?
The canonical SMILES for 8-(methylamino)-6-(oxolan-3-ylmethyl)-5,8-dihydro-4H-[1,3]oxazolo[4,5-d]azepin-7-one is CNC1C(=O)N(CC2CCOC2)CCc2ncoc21.
What is the InChIKey of 8-(methylamino)-6-(oxolan-3-ylmethyl)-5,8-dihydro-4H-[1,3]oxazolo[4,5-d]azepin-7-one?
The InChIKey is QJSCKTDOLJZLTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19N3O3/c1-14-11-12-10(15-8-19-12)2-4-16(13(11)17)6-9-3-5-18-7-9/h8-9,11,14H,2-7H2,1H3.
What are the key properties of 8-(methylamino)-6-(oxolan-3-ylmethyl)-5,8-dihydro-4H-[1,3]oxazolo[4,5-d]azepin-7-one?
8-(methylamino)-6-(oxolan-3-ylmethyl)-5,8-dihydro-4H-[1,3]oxazolo[4,5-d]azepin-7-one has a molecular weight of 265.31 g/mol, XLogP of 0.36, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(methylamino)-6-(oxolan-3-ylmethyl)-5,8-dihydro-4H-[1,3]oxazolo[4,5-d]azepin-7-one is sourced from PubChem (CID 23554619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).