2-methyl-2,3,4,5-tetrahydro-1,4-benzoxazepine-8-carboxamide

C11H14N2O2 — CID 122440237

IUPAC2-methyl-2,3,4,5-tetrahydro-1,4-benzoxazepine-8-carboxamide
SMILESCC1CNCc2ccc(C(N)=O)cc2O1
InChIInChI=1S/C11H14N2O2/c1-7-5-13-6-9-3-2-8(11(12)14)4-10(9)15-7/h2-4,7,13H,5-6H2,1H3,(H2,12,14)
InChIKeySTOHGDQFFVLQQM-UHFFFAOYSA-N
MW206.25 g/mol
LogP0.66
Rot. Bonds1

About 2-methyl-2,3,4,5-tetrahydro-1,4-benzoxazepine-8-carboxamide

2-methyl-2,3,4,5-tetrahydro-1,4-benzoxazepine-8-carboxamide (PubChem CID 122440237) has the molecular formula C11H14N2O2 and a molecular weight of 206.25 g/mol. Its IUPAC name is 2-methyl-2,3,4,5-tetrahydro-1,4-benzoxazepine-8-carboxamide.

Molecular Properties

Compound Name2-methyl-2,3,4,5-tetrahydro-1,4-benzoxazepine-8-carboxamide
PubChem CID122440237
Molecular FormulaC11H14N2O2
Molecular Weight206.25 g/mol
Exact Mass206.11
IUPAC Name2-methyl-2,3,4,5-tetrahydro-1,4-benzoxazepine-8-carboxamide
SMILESCC1CNCc2ccc(C(N)=O)cc2O1
InChIInChI=1S/C11H14N2O2/c1-7-5-13-6-9-3-2-8(11(12)14)4-10(9)15-7/h2-4,7,13H,5-6H2,1H3,(H2,12,14)
InChIKeySTOHGDQFFVLQQM-UHFFFAOYSA-N
XLogP0.66
TPSA64.35 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500206.25
LogP ≤ 50.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-2,3,4,5-tetrahydro-1,4-benzoxazepine-8-carboxamide?
The IUPAC name of 2-methyl-2,3,4,5-tetrahydro-1,4-benzoxazepine-8-carboxamide (CID 122440237) is 2-methyl-2,3,4,5-tetrahydro-1,4-benzoxazepine-8-carboxamide.
What is the SMILES notation for 2-methyl-2,3,4,5-tetrahydro-1,4-benzoxazepine-8-carboxamide?
The canonical SMILES for 2-methyl-2,3,4,5-tetrahydro-1,4-benzoxazepine-8-carboxamide is CC1CNCc2ccc(C(N)=O)cc2O1.
What is the InChIKey of 2-methyl-2,3,4,5-tetrahydro-1,4-benzoxazepine-8-carboxamide?
The InChIKey is STOHGDQFFVLQQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14N2O2/c1-7-5-13-6-9-3-2-8(11(12)14)4-10(9)15-7/h2-4,7,13H,5-6H2,1H3,(H2,12,14).
What are the key properties of 2-methyl-2,3,4,5-tetrahydro-1,4-benzoxazepine-8-carboxamide?
2-methyl-2,3,4,5-tetrahydro-1,4-benzoxazepine-8-carboxamide has a molecular weight of 206.25 g/mol, XLogP of 0.66, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-2,3,4,5-tetrahydro-1,4-benzoxazepine-8-carboxamide is sourced from PubChem (CID 122440237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).