(2S)-2-ethyl-2-methyl-3,4,5,6-tetrahydropyrido[2,3-f][1,4]oxazepin-7-one;(2R)-2-ethyl-2-methyl-3,4,5,6-tetrahydropyrido[2,3-f][1,4]oxazepin-7-one

C22H32N4O4 — CID 165106722

IUPAC(2S)-2-ethyl-2-methyl-3,4,5,6-tetrahydropyrido[2,3-f][1,4]oxazepin-7-one;(2R)-2-ethyl-2-methyl-3,4,5,6-tetrahydropyrido[2,3-f][1,4]oxazepin-7-one
SMILESCC[C@@]1(C)CNCc2[nH]c(=O)ccc2O1.CC[C@]1(C)CNCc2[nH]c(=O)ccc2O1
InChIInChI=1S/2C11H16N2O2/c2*1-3-11(2)7-12-6-8-9(15-11)4-5-10(14)13-8/h2*4-5,12H,3,6-7H2,1-2H3,(H,13,14)/t2*11-/m10/s1
InChIKeyZGNCDFDAALFANH-FGYXOPSTSA-N
MW416.52 g/mol
LogP2.05
Rot. Bonds2

About (2S)-2-ethyl-2-methyl-3,4,5,6-tetrahydropyrido[2,3-f][1,4]oxazepin-7-one;(2R)-2-ethyl-2-methyl-3,4,5,6-tetrahydropyrido[2,3-f][1,4]oxazepin-7-one

(2S)-2-ethyl-2-methyl-3,4,5,6-tetrahydropyrido[2,3-f][1,4]oxazepin-7-one;(2R)-2-ethyl-2-methyl-3,4,5,6-tetrahydropyrido[2,3-f][1,4]oxazepin-7-one (PubChem CID 165106722) has the molecular formula C22H32N4O4 and a molecular weight of 416.52 g/mol. Its IUPAC name is (2S)-2-ethyl-2-methyl-3,4,5,6-tetrahydropyrido[2,3-f][1,4]oxazepin-7-one;(2R)-2-ethyl-2-methyl-3,4,5,6-tetrahydropyrido[2,3-f][1,4]oxazepin-7-one.

Molecular Properties

Compound Name(2S)-2-ethyl-2-methyl-3,4,5,6-tetrahydropyrido[2,3-f][1,4]oxazepin-7-one;(2R)-2-ethyl-2-methyl-3,4,5,6-tetrahydropyrido[2,3-f][1,4]oxazepin-7-one
PubChem CID165106722
Molecular FormulaC22H32N4O4
Molecular Weight416.52 g/mol
Exact Mass416.24
IUPAC Name(2S)-2-ethyl-2-methyl-3,4,5,6-tetrahydropyrido[2,3-f][1,4]oxazepin-7-one;(2R)-2-ethyl-2-methyl-3,4,5,6-tetrahydropyrido[2,3-f][1,4]oxazepin-7-one
SMILESCC[C@@]1(C)CNCc2[nH]c(=O)ccc2O1.CC[C@]1(C)CNCc2[nH]c(=O)ccc2O1
InChIInChI=1S/2C11H16N2O2/c2*1-3-11(2)7-12-6-8-9(15-11)4-5-10(14)13-8/h2*4-5,12H,3,6-7H2,1-2H3,(H,13,14)/t2*11-/m10/s1
InChIKeyZGNCDFDAALFANH-FGYXOPSTSA-N
XLogP2.05
TPSA108.24 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.52
LogP ≤ 52.05
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Analyze (2S)-2-ethyl-2-methyl-3,4,5,6-tetrahydropyrido[2,3-f][1,4]oxazepin-7-one;(2R)-2-ethyl-2-methyl-3,4,5,6-tetrahydropyrido[2,3-f][1,4]oxazepin-7-one with MolForge

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Related Compounds

(2S)-2-ethyl-2-methyl-3,4,5,6-tetrahydropyrido[2,3-f][1,4]oxazepin-7-one
CID 155065043
2,2-dimethyl-3,4,5,6-tetrahydropyrido[2,3-f][1,4]oxazepin-7-one
CID 154680530
(2R)-2-ethyl-3,4,5,6-tetrahydro-2H-pyrido[2,3-f][1,4]oxazepin-7-one
CID 154680535
(2R)-2-ethyl-3,4,5,6-tetrahydro-2H-pyrido[2,3-f][1,4]oxazepin-7-one;hydrochloride
CID 169261551
1,5,6,7-tetrahydropyrrolo[3,4-b]pyridin-2-one;dihydrochloride
CID 155943618
1,2,2-trimethyl-3,4-dihydropyrrolo[3,2-b]pyridin-5-one;trihydrochloride
CID 168851021
(2S)-2-(trifluoromethyl)-3,4,5,6-tetrahydro-2H-pyrido[2,3-f][1,4]oxazepin-7-one
CID 155065048
7,7-dimethyl-5,8-dihydro-1H-pyrano[4,3-b]pyridin-2-one
CID 165117481
(2R,5R)-2-ethyl-5-methyl-3,4,5,6-tetrahydro-2H-pyrido[2,3-f][1,4]oxazepin-7-one;hydrochloride
CID 169261742
(5R)-5-methylspiro[3,4,5,6-tetrahydropyrido[2,3-f][1,4]oxazepine-2,1'-cyclopropane]-7-one
CID 169261702
ethane;2-ethyl-2,5-dimethyl-3H-1-benzofuran
CID 145338574
(2S)-6-amino-2-ethyl-2-methyl-3H-chromen-4-one
CID 25417253

Frequently Asked Questions

What is the IUPAC name of (2S)-2-ethyl-2-methyl-3,4,5,6-tetrahydropyrido[2,3-f][1,4]oxazepin-7-one;(2R)-2-ethyl-2-methyl-3,4,5,6-tetrahydropyrido[2,3-f][1,4]oxazepin-7-one?
The IUPAC name of (2S)-2-ethyl-2-methyl-3,4,5,6-tetrahydropyrido[2,3-f][1,4]oxazepin-7-one;(2R)-2-ethyl-2-methyl-3,4,5,6-tetrahydropyrido[2,3-f][1,4]oxazepin-7-one (CID 165106722) is (2S)-2-ethyl-2-methyl-3,4,5,6-tetrahydropyrido[2,3-f][1,4]oxazepin-7-one;(2R)-2-ethyl-2-methyl-3,4,5,6-tetrahydropyrido[2,3-f][1,4]oxazepin-7-one.
What is the SMILES notation for (2S)-2-ethyl-2-methyl-3,4,5,6-tetrahydropyrido[2,3-f][1,4]oxazepin-7-one;(2R)-2-ethyl-2-methyl-3,4,5,6-tetrahydropyrido[2,3-f][1,4]oxazepin-7-one?
The canonical SMILES for (2S)-2-ethyl-2-methyl-3,4,5,6-tetrahydropyrido[2,3-f][1,4]oxazepin-7-one;(2R)-2-ethyl-2-methyl-3,4,5,6-tetrahydropyrido[2,3-f][1,4]oxazepin-7-one is CC[C@@]1(C)CNCc2[nH]c(=O)ccc2O1.CC[C@]1(C)CNCc2[nH]c(=O)ccc2O1.
What is the InChIKey of (2S)-2-ethyl-2-methyl-3,4,5,6-tetrahydropyrido[2,3-f][1,4]oxazepin-7-one;(2R)-2-ethyl-2-methyl-3,4,5,6-tetrahydropyrido[2,3-f][1,4]oxazepin-7-one?
The InChIKey is ZGNCDFDAALFANH-FGYXOPSTSA-N. The full InChI is InChI=1S/2C11H16N2O2/c2*1-3-11(2)7-12-6-8-9(15-11)4-5-10(14)13-8/h2*4-5,12H,3,6-7H2,1-2H3,(H,13,14)/t2*11-/m10/s1.
What are the key properties of (2S)-2-ethyl-2-methyl-3,4,5,6-tetrahydropyrido[2,3-f][1,4]oxazepin-7-one;(2R)-2-ethyl-2-methyl-3,4,5,6-tetrahydropyrido[2,3-f][1,4]oxazepin-7-one?
(2S)-2-ethyl-2-methyl-3,4,5,6-tetrahydropyrido[2,3-f][1,4]oxazepin-7-one;(2R)-2-ethyl-2-methyl-3,4,5,6-tetrahydropyrido[2,3-f][1,4]oxazepin-7-one has a molecular weight of 416.52 g/mol, XLogP of 2.05, 2 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-ethyl-2-methyl-3,4,5,6-tetrahydropyrido[2,3-f][1,4]oxazepin-7-one;(2R)-2-ethyl-2-methyl-3,4,5,6-tetrahydropyrido[2,3-f][1,4]oxazepin-7-one is sourced from PubChem (CID 165106722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).