[(3S)-7,8-dimethoxy-4-oxo-3,5-dihydro-2H-1,5-benzoxazepin-3-yl] carbamate

C12H14N2O6 — CID 175299182

IUPAC[(3S)-7,8-dimethoxy-4-oxo-3,5-dihydro-2H-1,5-benzoxazepin-3-yl] carbamate
SMILESCOc1cc2c(cc1OC)OC[C@H](OC(N)=O)C(=O)N2
InChIInChI=1S/C12H14N2O6/c1-17-8-3-6-7(4-9(8)18-2)19-5-10(11(15)14-6)20-12(13)16/h3-4,10H,5H2,1-2H3,(H2,13,16)(H,14,15)/t10-/m0/s1
InChIKeyFAPVGMYNCXPFOX-JTQLQIEISA-N
MW282.25 g/mol
LogP0.50
Rot. Bonds3

About [(3S)-7,8-dimethoxy-4-oxo-3,5-dihydro-2H-1,5-benzoxazepin-3-yl] carbamate

[(3S)-7,8-dimethoxy-4-oxo-3,5-dihydro-2H-1,5-benzoxazepin-3-yl] carbamate (PubChem CID 175299182) has the molecular formula C12H14N2O6 and a molecular weight of 282.25 g/mol. Its IUPAC name is [(3S)-7,8-dimethoxy-4-oxo-3,5-dihydro-2H-1,5-benzoxazepin-3-yl] carbamate.

Molecular Properties

Compound Name[(3S)-7,8-dimethoxy-4-oxo-3,5-dihydro-2H-1,5-benzoxazepin-3-yl] carbamate
PubChem CID175299182
Molecular FormulaC12H14N2O6
Molecular Weight282.25 g/mol
Exact Mass282.09
IUPAC Name[(3S)-7,8-dimethoxy-4-oxo-3,5-dihydro-2H-1,5-benzoxazepin-3-yl] carbamate
SMILESCOc1cc2c(cc1OC)OC[C@H](OC(N)=O)C(=O)N2
InChIInChI=1S/C12H14N2O6/c1-17-8-3-6-7(4-9(8)18-2)19-5-10(11(15)14-6)20-12(13)16/h3-4,10H,5H2,1-2H3,(H2,13,16)(H,14,15)/t10-/m0/s1
InChIKeyFAPVGMYNCXPFOX-JTQLQIEISA-N
XLogP0.50
TPSA109.11 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.25
LogP ≤ 50.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [(3S)-7,8-dimethoxy-4-oxo-3,5-dihydro-2H-1,5-benzoxazepin-3-yl] carbamate?
The IUPAC name of [(3S)-7,8-dimethoxy-4-oxo-3,5-dihydro-2H-1,5-benzoxazepin-3-yl] carbamate (CID 175299182) is [(3S)-7,8-dimethoxy-4-oxo-3,5-dihydro-2H-1,5-benzoxazepin-3-yl] carbamate.
What is the SMILES notation for [(3S)-7,8-dimethoxy-4-oxo-3,5-dihydro-2H-1,5-benzoxazepin-3-yl] carbamate?
The canonical SMILES for [(3S)-7,8-dimethoxy-4-oxo-3,5-dihydro-2H-1,5-benzoxazepin-3-yl] carbamate is COc1cc2c(cc1OC)OC[C@H](OC(N)=O)C(=O)N2.
What is the InChIKey of [(3S)-7,8-dimethoxy-4-oxo-3,5-dihydro-2H-1,5-benzoxazepin-3-yl] carbamate?
The InChIKey is FAPVGMYNCXPFOX-JTQLQIEISA-N. The full InChI is InChI=1S/C12H14N2O6/c1-17-8-3-6-7(4-9(8)18-2)19-5-10(11(15)14-6)20-12(13)16/h3-4,10H,5H2,1-2H3,(H2,13,16)(H,14,15)/t10-/m0/s1.
What are the key properties of [(3S)-7,8-dimethoxy-4-oxo-3,5-dihydro-2H-1,5-benzoxazepin-3-yl] carbamate?
[(3S)-7,8-dimethoxy-4-oxo-3,5-dihydro-2H-1,5-benzoxazepin-3-yl] carbamate has a molecular weight of 282.25 g/mol, XLogP of 0.50, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S)-7,8-dimethoxy-4-oxo-3,5-dihydro-2H-1,5-benzoxazepin-3-yl] carbamate is sourced from PubChem (CID 175299182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).