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

C14H12N2O4 — CID 67951429

IUPAC2-[(4S)-1-methyl-6-oxo-4,5-dihydro-[1,2]oxazolo[5,4-d][2]benzazepin-4-yl]acetic acid
SMILESCc1noc2c1-c1ccccc1C(=O)N[C@H]2CC(=O)O
InChIInChI=1S/C14H12N2O4/c1-7-12-8-4-2-3-5-9(8)14(19)15-10(6-11(17)18)13(12)20-16-7/h2-5,10H,6H2,1H3,(H,15,19)(H,17,18)/t10-/m0/s1
InChIKeyODVNWYAIOBNALE-JTQLQIEISA-N
MW272.26 g/mol
LogP1.91
Rot. Bonds2

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

2-[(4S)-1-methyl-6-oxo-4,5-dihydro-[1,2]oxazolo[5,4-d][2]benzazepin-4-yl]acetic acid (PubChem CID 67951429) has the molecular formula C14H12N2O4 and a molecular weight of 272.26 g/mol. Its IUPAC name is 2-[(4S)-1-methyl-6-oxo-4,5-dihydro-[1,2]oxazolo[5,4-d][2]benzazepin-4-yl]acetic acid.

Molecular Properties

Compound Name2-[(4S)-1-methyl-6-oxo-4,5-dihydro-[1,2]oxazolo[5,4-d][2]benzazepin-4-yl]acetic acid
PubChem CID67951429
Molecular FormulaC14H12N2O4
Molecular Weight272.26 g/mol
Exact Mass272.08
IUPAC Name2-[(4S)-1-methyl-6-oxo-4,5-dihydro-[1,2]oxazolo[5,4-d][2]benzazepin-4-yl]acetic acid
SMILESCc1noc2c1-c1ccccc1C(=O)N[C@H]2CC(=O)O
InChIInChI=1S/C14H12N2O4/c1-7-12-8-4-2-3-5-9(8)14(19)15-10(6-11(17)18)13(12)20-16-7/h2-5,10H,6H2,1H3,(H,15,19)(H,17,18)/t10-/m0/s1
InChIKeyODVNWYAIOBNALE-JTQLQIEISA-N
XLogP1.91
TPSA92.43 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.26
LogP ≤ 51.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[(4S)-1-methyl-6-oxo-4,5-dihydro-[1,2]oxazolo[5,4-d][2]benzazepin-4-yl]acetic acid?
The IUPAC name of 2-[(4S)-1-methyl-6-oxo-4,5-dihydro-[1,2]oxazolo[5,4-d][2]benzazepin-4-yl]acetic acid (CID 67951429) is 2-[(4S)-1-methyl-6-oxo-4,5-dihydro-[1,2]oxazolo[5,4-d][2]benzazepin-4-yl]acetic acid.
What is the SMILES notation for 2-[(4S)-1-methyl-6-oxo-4,5-dihydro-[1,2]oxazolo[5,4-d][2]benzazepin-4-yl]acetic acid?
The canonical SMILES for 2-[(4S)-1-methyl-6-oxo-4,5-dihydro-[1,2]oxazolo[5,4-d][2]benzazepin-4-yl]acetic acid is Cc1noc2c1-c1ccccc1C(=O)N[C@H]2CC(=O)O.
What is the InChIKey of 2-[(4S)-1-methyl-6-oxo-4,5-dihydro-[1,2]oxazolo[5,4-d][2]benzazepin-4-yl]acetic acid?
The InChIKey is ODVNWYAIOBNALE-JTQLQIEISA-N. The full InChI is InChI=1S/C14H12N2O4/c1-7-12-8-4-2-3-5-9(8)14(19)15-10(6-11(17)18)13(12)20-16-7/h2-5,10H,6H2,1H3,(H,15,19)(H,17,18)/t10-/m0/s1.
What are the key properties of 2-[(4S)-1-methyl-6-oxo-4,5-dihydro-[1,2]oxazolo[5,4-d][2]benzazepin-4-yl]acetic acid?
2-[(4S)-1-methyl-6-oxo-4,5-dihydro-[1,2]oxazolo[5,4-d][2]benzazepin-4-yl]acetic acid has a molecular weight of 272.26 g/mol, XLogP of 1.91, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4S)-1-methyl-6-oxo-4,5-dihydro-[1,2]oxazolo[5,4-d][2]benzazepin-4-yl]acetic acid is sourced from PubChem (CID 67951429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).