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

C12H14N4O2 — CID 23554495

IUPAC8-(methylamino)-6-(1H-pyrrol-3-yl)-5,8-dihydro-4H-[1,3]oxazolo[4,5-d]azepin-7-one
SMILESCNC1C(=O)N(c2cc[nH]c2)CCc2ncoc21
InChIInChI=1S/C12H14N4O2/c1-13-10-11-9(15-7-18-11)3-5-16(12(10)17)8-2-4-14-6-8/h2,4,6-7,10,13-14H,3,5H2,1H3
InChIKeyWAXUPCVQIQUFHC-UHFFFAOYSA-N
MW246.27 g/mol
LogP0.85
Rot. Bonds2

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

8-(methylamino)-6-(1H-pyrrol-3-yl)-5,8-dihydro-4H-[1,3]oxazolo[4,5-d]azepin-7-one (PubChem CID 23554495) has the molecular formula C12H14N4O2 and a molecular weight of 246.27 g/mol. Its IUPAC name is 8-(methylamino)-6-(1H-pyrrol-3-yl)-5,8-dihydro-4H-[1,3]oxazolo[4,5-d]azepin-7-one.

Molecular Properties

Compound Name8-(methylamino)-6-(1H-pyrrol-3-yl)-5,8-dihydro-4H-[1,3]oxazolo[4,5-d]azepin-7-one
PubChem CID23554495
Molecular FormulaC12H14N4O2
Molecular Weight246.27 g/mol
Exact Mass246.11
IUPAC Name8-(methylamino)-6-(1H-pyrrol-3-yl)-5,8-dihydro-4H-[1,3]oxazolo[4,5-d]azepin-7-one
SMILESCNC1C(=O)N(c2cc[nH]c2)CCc2ncoc21
InChIInChI=1S/C12H14N4O2/c1-13-10-11-9(15-7-18-11)3-5-16(12(10)17)8-2-4-14-6-8/h2,4,6-7,10,13-14H,3,5H2,1H3
InChIKeyWAXUPCVQIQUFHC-UHFFFAOYSA-N
XLogP0.85
TPSA74.16 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.27
LogP ≤ 50.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 8-(methylamino)-6-(1H-pyrrol-3-yl)-5,8-dihydro-4H-[1,3]oxazolo[4,5-d]azepin-7-one?
The IUPAC name of 8-(methylamino)-6-(1H-pyrrol-3-yl)-5,8-dihydro-4H-[1,3]oxazolo[4,5-d]azepin-7-one (CID 23554495) is 8-(methylamino)-6-(1H-pyrrol-3-yl)-5,8-dihydro-4H-[1,3]oxazolo[4,5-d]azepin-7-one.
What is the SMILES notation for 8-(methylamino)-6-(1H-pyrrol-3-yl)-5,8-dihydro-4H-[1,3]oxazolo[4,5-d]azepin-7-one?
The canonical SMILES for 8-(methylamino)-6-(1H-pyrrol-3-yl)-5,8-dihydro-4H-[1,3]oxazolo[4,5-d]azepin-7-one is CNC1C(=O)N(c2cc[nH]c2)CCc2ncoc21.
What is the InChIKey of 8-(methylamino)-6-(1H-pyrrol-3-yl)-5,8-dihydro-4H-[1,3]oxazolo[4,5-d]azepin-7-one?
The InChIKey is WAXUPCVQIQUFHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N4O2/c1-13-10-11-9(15-7-18-11)3-5-16(12(10)17)8-2-4-14-6-8/h2,4,6-7,10,13-14H,3,5H2,1H3.
What are the key properties of 8-(methylamino)-6-(1H-pyrrol-3-yl)-5,8-dihydro-4H-[1,3]oxazolo[4,5-d]azepin-7-one?
8-(methylamino)-6-(1H-pyrrol-3-yl)-5,8-dihydro-4H-[1,3]oxazolo[4,5-d]azepin-7-one has a molecular weight of 246.27 g/mol, XLogP of 0.85, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(methylamino)-6-(1H-pyrrol-3-yl)-5,8-dihydro-4H-[1,3]oxazolo[4,5-d]azepin-7-one is sourced from PubChem (CID 23554495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).