methyl 2-[(4S)-1-methyl-6-oxo-4,5-dihydro-[1,2]oxazolo[5,4-d][2]benzazepin-4-yl]acetate

C15H14N2O4 — CID 67951394

IUPACmethyl 2-[(4S)-1-methyl-6-oxo-4,5-dihydro-[1,2]oxazolo[5,4-d][2]benzazepin-4-yl]acetate
SMILESCOC(=O)C[C@@H]1NC(=O)c2ccccc2-c2c(C)noc21
InChIInChI=1S/C15H14N2O4/c1-8-13-9-5-3-4-6-10(9)15(19)16-11(7-12(18)20-2)14(13)21-17-8/h3-6,11H,7H2,1-2H3,(H,16,19)/t11-/m0/s1
InChIKeySBMYPFVTMLAGKN-NSHDSACASA-N
MW286.29 g/mol
LogP2.00
Rot. Bonds2

About methyl 2-[(4S)-1-methyl-6-oxo-4,5-dihydro-[1,2]oxazolo[5,4-d][2]benzazepin-4-yl]acetate

methyl 2-[(4S)-1-methyl-6-oxo-4,5-dihydro-[1,2]oxazolo[5,4-d][2]benzazepin-4-yl]acetate (PubChem CID 67951394) has the molecular formula C15H14N2O4 and a molecular weight of 286.29 g/mol. Its IUPAC name is methyl 2-[(4S)-1-methyl-6-oxo-4,5-dihydro-[1,2]oxazolo[5,4-d][2]benzazepin-4-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[(4S)-1-methyl-6-oxo-4,5-dihydro-[1,2]oxazolo[5,4-d][2]benzazepin-4-yl]acetate
PubChem CID67951394
Molecular FormulaC15H14N2O4
Molecular Weight286.29 g/mol
Exact Mass286.10
IUPAC Namemethyl 2-[(4S)-1-methyl-6-oxo-4,5-dihydro-[1,2]oxazolo[5,4-d][2]benzazepin-4-yl]acetate
SMILESCOC(=O)C[C@@H]1NC(=O)c2ccccc2-c2c(C)noc21
InChIInChI=1S/C15H14N2O4/c1-8-13-9-5-3-4-6-10(9)15(19)16-11(7-12(18)20-2)14(13)21-17-8/h3-6,11H,7H2,1-2H3,(H,16,19)/t11-/m0/s1
InChIKeySBMYPFVTMLAGKN-NSHDSACASA-N
XLogP2.00
TPSA81.43 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.29
LogP ≤ 52.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze methyl 2-[(4S)-1-methyl-6-oxo-4,5-dihydro-[1,2]oxazolo[5,4-d][2]benzazepin-4-yl]acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[(4S)-1-methyl-6-oxo-4,5-dihydro-[1,2]oxazolo[5,4-d][2]benzazepin-4-yl]acetate?
The IUPAC name of methyl 2-[(4S)-1-methyl-6-oxo-4,5-dihydro-[1,2]oxazolo[5,4-d][2]benzazepin-4-yl]acetate (CID 67951394) is methyl 2-[(4S)-1-methyl-6-oxo-4,5-dihydro-[1,2]oxazolo[5,4-d][2]benzazepin-4-yl]acetate.
What is the SMILES notation for methyl 2-[(4S)-1-methyl-6-oxo-4,5-dihydro-[1,2]oxazolo[5,4-d][2]benzazepin-4-yl]acetate?
The canonical SMILES for methyl 2-[(4S)-1-methyl-6-oxo-4,5-dihydro-[1,2]oxazolo[5,4-d][2]benzazepin-4-yl]acetate is COC(=O)C[C@@H]1NC(=O)c2ccccc2-c2c(C)noc21.
What is the InChIKey of methyl 2-[(4S)-1-methyl-6-oxo-4,5-dihydro-[1,2]oxazolo[5,4-d][2]benzazepin-4-yl]acetate?
The InChIKey is SBMYPFVTMLAGKN-NSHDSACASA-N. The full InChI is InChI=1S/C15H14N2O4/c1-8-13-9-5-3-4-6-10(9)15(19)16-11(7-12(18)20-2)14(13)21-17-8/h3-6,11H,7H2,1-2H3,(H,16,19)/t11-/m0/s1.
What are the key properties of methyl 2-[(4S)-1-methyl-6-oxo-4,5-dihydro-[1,2]oxazolo[5,4-d][2]benzazepin-4-yl]acetate?
methyl 2-[(4S)-1-methyl-6-oxo-4,5-dihydro-[1,2]oxazolo[5,4-d][2]benzazepin-4-yl]acetate has a molecular weight of 286.29 g/mol, XLogP of 2.00, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(4S)-1-methyl-6-oxo-4,5-dihydro-[1,2]oxazolo[5,4-d][2]benzazepin-4-yl]acetate is sourced from PubChem (CID 67951394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).