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

C17H24N2O6 — CID 175299158

IUPACtert-butyl N-[(3S)-7,8-dimethoxy-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]carbamate
SMILESCOc1cc2c(cc1OC)N(C)C(=O)[C@@H](NC(=O)OC(C)(C)C)CO2
InChIInChI=1S/C17H24N2O6/c1-17(2,3)25-16(21)18-10-9-24-12-8-14(23-6)13(22-5)7-11(12)19(4)15(10)20/h7-8,10H,9H2,1-6H3,(H,18,21)/t10-/m0/s1
InChIKeyYSHCXDDMRYUEBJ-JTQLQIEISA-N
MW352.39 g/mol
LogP1.95
Rot. Bonds3

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

tert-butyl N-[(3S)-7,8-dimethoxy-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]carbamate (PubChem CID 175299158) has the molecular formula C17H24N2O6 and a molecular weight of 352.39 g/mol. Its IUPAC name is tert-butyl N-[(3S)-7,8-dimethoxy-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(3S)-7,8-dimethoxy-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]carbamate
PubChem CID175299158
Molecular FormulaC17H24N2O6
Molecular Weight352.39 g/mol
Exact Mass352.16
IUPAC Nametert-butyl N-[(3S)-7,8-dimethoxy-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]carbamate
SMILESCOc1cc2c(cc1OC)N(C)C(=O)[C@@H](NC(=O)OC(C)(C)C)CO2
InChIInChI=1S/C17H24N2O6/c1-17(2,3)25-16(21)18-10-9-24-12-8-14(23-6)13(22-5)7-11(12)19(4)15(10)20/h7-8,10H,9H2,1-6H3,(H,18,21)/t10-/m0/s1
InChIKeyYSHCXDDMRYUEBJ-JTQLQIEISA-N
XLogP1.95
TPSA86.33 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.39
LogP ≤ 51.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(3S)-7,8-dimethoxy-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]carbamate?
The IUPAC name of tert-butyl N-[(3S)-7,8-dimethoxy-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]carbamate (CID 175299158) is tert-butyl N-[(3S)-7,8-dimethoxy-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(3S)-7,8-dimethoxy-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]carbamate?
The canonical SMILES for tert-butyl N-[(3S)-7,8-dimethoxy-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]carbamate is COc1cc2c(cc1OC)N(C)C(=O)[C@@H](NC(=O)OC(C)(C)C)CO2.
What is the InChIKey of tert-butyl N-[(3S)-7,8-dimethoxy-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]carbamate?
The InChIKey is YSHCXDDMRYUEBJ-JTQLQIEISA-N. The full InChI is InChI=1S/C17H24N2O6/c1-17(2,3)25-16(21)18-10-9-24-12-8-14(23-6)13(22-5)7-11(12)19(4)15(10)20/h7-8,10H,9H2,1-6H3,(H,18,21)/t10-/m0/s1.
What are the key properties of tert-butyl N-[(3S)-7,8-dimethoxy-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]carbamate?
tert-butyl N-[(3S)-7,8-dimethoxy-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]carbamate has a molecular weight of 352.39 g/mol, XLogP of 1.95, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(3S)-7,8-dimethoxy-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]carbamate is sourced from PubChem (CID 175299158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).