(4S)-4-ethyl-1-methyl-4,5-dihydro-[1,2]oxazolo[5,4-d][2]benzazepin-6-one

C14H14N2O2 — CID 67990171

IUPAC(4S)-4-ethyl-1-methyl-4,5-dihydro-[1,2]oxazolo[5,4-d][2]benzazepin-6-one
SMILESCC[C@@H]1NC(=O)c2ccccc2-c2c(C)noc21
InChIInChI=1S/C14H14N2O2/c1-3-11-13-12(8(2)16-18-13)9-6-4-5-7-10(9)14(17)15-11/h4-7,11H,3H2,1-2H3,(H,15,17)/t11-/m0/s1
InChIKeyLZOCNKHQADPBLA-NSHDSACASA-N
MW242.28 g/mol
LogP2.84
Rot. Bonds1

About (4S)-4-ethyl-1-methyl-4,5-dihydro-[1,2]oxazolo[5,4-d][2]benzazepin-6-one

(4S)-4-ethyl-1-methyl-4,5-dihydro-[1,2]oxazolo[5,4-d][2]benzazepin-6-one (PubChem CID 67990171) has the molecular formula C14H14N2O2 and a molecular weight of 242.28 g/mol. Its IUPAC name is (4S)-4-ethyl-1-methyl-4,5-dihydro-[1,2]oxazolo[5,4-d][2]benzazepin-6-one.

Molecular Properties

Compound Name(4S)-4-ethyl-1-methyl-4,5-dihydro-[1,2]oxazolo[5,4-d][2]benzazepin-6-one
PubChem CID67990171
Molecular FormulaC14H14N2O2
Molecular Weight242.28 g/mol
Exact Mass242.11
IUPAC Name(4S)-4-ethyl-1-methyl-4,5-dihydro-[1,2]oxazolo[5,4-d][2]benzazepin-6-one
SMILESCC[C@@H]1NC(=O)c2ccccc2-c2c(C)noc21
InChIInChI=1S/C14H14N2O2/c1-3-11-13-12(8(2)16-18-13)9-6-4-5-7-10(9)14(17)15-11/h4-7,11H,3H2,1-2H3,(H,15,17)/t11-/m0/s1
InChIKeyLZOCNKHQADPBLA-NSHDSACASA-N
XLogP2.84
TPSA55.13 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.28
LogP ≤ 52.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (4S)-4-ethyl-1-methyl-4,5-dihydro-[1,2]oxazolo[5,4-d][2]benzazepin-6-one?
The IUPAC name of (4S)-4-ethyl-1-methyl-4,5-dihydro-[1,2]oxazolo[5,4-d][2]benzazepin-6-one (CID 67990171) is (4S)-4-ethyl-1-methyl-4,5-dihydro-[1,2]oxazolo[5,4-d][2]benzazepin-6-one.
What is the SMILES notation for (4S)-4-ethyl-1-methyl-4,5-dihydro-[1,2]oxazolo[5,4-d][2]benzazepin-6-one?
The canonical SMILES for (4S)-4-ethyl-1-methyl-4,5-dihydro-[1,2]oxazolo[5,4-d][2]benzazepin-6-one is CC[C@@H]1NC(=O)c2ccccc2-c2c(C)noc21.
What is the InChIKey of (4S)-4-ethyl-1-methyl-4,5-dihydro-[1,2]oxazolo[5,4-d][2]benzazepin-6-one?
The InChIKey is LZOCNKHQADPBLA-NSHDSACASA-N. The full InChI is InChI=1S/C14H14N2O2/c1-3-11-13-12(8(2)16-18-13)9-6-4-5-7-10(9)14(17)15-11/h4-7,11H,3H2,1-2H3,(H,15,17)/t11-/m0/s1.
What are the key properties of (4S)-4-ethyl-1-methyl-4,5-dihydro-[1,2]oxazolo[5,4-d][2]benzazepin-6-one?
(4S)-4-ethyl-1-methyl-4,5-dihydro-[1,2]oxazolo[5,4-d][2]benzazepin-6-one has a molecular weight of 242.28 g/mol, XLogP of 2.84, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-4-ethyl-1-methyl-4,5-dihydro-[1,2]oxazolo[5,4-d][2]benzazepin-6-one is sourced from PubChem (CID 67990171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).