3-amino-N,5-dimethyl-4-oxo-2,3-dihydro-1,5-benzoxazepine-8-carboxamide

C12H15N3O3 — CID 135309082

IUPAC3-amino-N,5-dimethyl-4-oxo-2,3-dihydro-1,5-benzoxazepine-8-carboxamide
SMILESCNC(=O)c1ccc2c(c1)OCC(N)C(=O)N2C
InChIInChI=1S/C12H15N3O3/c1-14-11(16)7-3-4-9-10(5-7)18-6-8(13)12(17)15(9)2/h3-5,8H,6,13H2,1-2H3,(H,14,16)
InChIKeyPXYSGIHLRGBEIM-UHFFFAOYSA-N
MW249.27 g/mol
LogP-0.27
Rot. Bonds1

About 3-amino-N,5-dimethyl-4-oxo-2,3-dihydro-1,5-benzoxazepine-8-carboxamide

3-amino-N,5-dimethyl-4-oxo-2,3-dihydro-1,5-benzoxazepine-8-carboxamide (PubChem CID 135309082) has the molecular formula C12H15N3O3 and a molecular weight of 249.27 g/mol. Its IUPAC name is 3-amino-N,5-dimethyl-4-oxo-2,3-dihydro-1,5-benzoxazepine-8-carboxamide.

Molecular Properties

Compound Name3-amino-N,5-dimethyl-4-oxo-2,3-dihydro-1,5-benzoxazepine-8-carboxamide
PubChem CID135309082
Molecular FormulaC12H15N3O3
Molecular Weight249.27 g/mol
Exact Mass249.11
IUPAC Name3-amino-N,5-dimethyl-4-oxo-2,3-dihydro-1,5-benzoxazepine-8-carboxamide
SMILESCNC(=O)c1ccc2c(c1)OCC(N)C(=O)N2C
InChIInChI=1S/C12H15N3O3/c1-14-11(16)7-3-4-9-10(5-7)18-6-8(13)12(17)15(9)2/h3-5,8H,6,13H2,1-2H3,(H,14,16)
InChIKeyPXYSGIHLRGBEIM-UHFFFAOYSA-N
XLogP-0.27
TPSA84.66 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.27
LogP ≤ 5-0.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-amino-N,5-dimethyl-4-oxo-2,3-dihydro-1,5-benzoxazepine-8-carboxamide?
The IUPAC name of 3-amino-N,5-dimethyl-4-oxo-2,3-dihydro-1,5-benzoxazepine-8-carboxamide (CID 135309082) is 3-amino-N,5-dimethyl-4-oxo-2,3-dihydro-1,5-benzoxazepine-8-carboxamide.
What is the SMILES notation for 3-amino-N,5-dimethyl-4-oxo-2,3-dihydro-1,5-benzoxazepine-8-carboxamide?
The canonical SMILES for 3-amino-N,5-dimethyl-4-oxo-2,3-dihydro-1,5-benzoxazepine-8-carboxamide is CNC(=O)c1ccc2c(c1)OCC(N)C(=O)N2C.
What is the InChIKey of 3-amino-N,5-dimethyl-4-oxo-2,3-dihydro-1,5-benzoxazepine-8-carboxamide?
The InChIKey is PXYSGIHLRGBEIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15N3O3/c1-14-11(16)7-3-4-9-10(5-7)18-6-8(13)12(17)15(9)2/h3-5,8H,6,13H2,1-2H3,(H,14,16).
What are the key properties of 3-amino-N,5-dimethyl-4-oxo-2,3-dihydro-1,5-benzoxazepine-8-carboxamide?
3-amino-N,5-dimethyl-4-oxo-2,3-dihydro-1,5-benzoxazepine-8-carboxamide has a molecular weight of 249.27 g/mol, XLogP of -0.27, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-N,5-dimethyl-4-oxo-2,3-dihydro-1,5-benzoxazepine-8-carboxamide is sourced from PubChem (CID 135309082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).