(4aS,7aS)-4-methyl-6-(quinoline-3-carbonyl)-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one

C17H17N3O3 — CID 125212354

IUPAC(4aS,7aS)-4-methyl-6-(quinoline-3-carbonyl)-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one
SMILESCN1C(=O)CO[C@H]2CN(C(=O)c3cnc4ccccc4c3)C[C@@H]21
InChIInChI=1S/C17H17N3O3/c1-19-14-8-20(9-15(14)23-10-16(19)21)17(22)12-6-11-4-2-3-5-13(11)18-7-12/h2-7,14-15H,8-10H2,1H3/t14-,15-/m0/s1
InChIKeyPYLCYZAKDHLMQT-GJZGRUSLSA-N
MW311.34 g/mol
LogP0.92
Rot. Bonds1

About (4aS,7aS)-4-methyl-6-(quinoline-3-carbonyl)-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one

(4aS,7aS)-4-methyl-6-(quinoline-3-carbonyl)-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one (PubChem CID 125212354) has the molecular formula C17H17N3O3 and a molecular weight of 311.34 g/mol. Its IUPAC name is (4aS,7aS)-4-methyl-6-(quinoline-3-carbonyl)-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one.

Molecular Properties

Compound Name(4aS,7aS)-4-methyl-6-(quinoline-3-carbonyl)-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one
PubChem CID125212354
Molecular FormulaC17H17N3O3
Molecular Weight311.34 g/mol
Exact Mass311.13
IUPAC Name(4aS,7aS)-4-methyl-6-(quinoline-3-carbonyl)-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one
SMILESCN1C(=O)CO[C@H]2CN(C(=O)c3cnc4ccccc4c3)C[C@@H]21
InChIInChI=1S/C17H17N3O3/c1-19-14-8-20(9-15(14)23-10-16(19)21)17(22)12-6-11-4-2-3-5-13(11)18-7-12/h2-7,14-15H,8-10H2,1H3/t14-,15-/m0/s1
InChIKeyPYLCYZAKDHLMQT-GJZGRUSLSA-N
XLogP0.92
TPSA62.74 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.34
LogP ≤ 50.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

(4aS,7aS)-6-(4-chlorobenzoyl)-4-methyl-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one
CID 110139828
(4aS,8aS)-6-(quinoline-3-carbonyl)-4,4a,5,7,8,8a-hexahydropyrido[4,3-b][1,4]oxazin-3-one
CID 110147216
N-[(3R,4R)-4-hydroxy-1-(quinoline-3-carbonyl)pyrrolidin-3-yl]acetamide
CID 110132999
1-methyl-2-oxo-8-(quinoline-3-carbonyl)-1,8-diazaspiro[4.5]decane-4-carboxylic acid
CID 72837196
[(2R)-2-(4-methylpyrimidin-2-yl)morpholin-4-yl]-quinolin-3-ylmethanone
CID 124959536
(5aS,8aS)-7-(3,4-difluorobenzoyl)-5-methyl-2,3,5a,6,8,8a-hexahydropyrrolo[3,4-b][1,4]oxazepin-4-one
CID 154568012
(4aS,8aR)-4-methyl-6-[3-(trifluoromethyl)benzoyl]-5,7,8,8a-tetrahydro-4aH-pyrido[4,3-b][1,4]oxazin-3-one
CID 110135818
(4aS,7aS)-4-methyl-6-(2-methyl-4,5,6,7-tetrahydro-1-benzofuran-3-carbonyl)-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one
CID 110139956
[(2S)-2-[3-(methylamino)pyrazin-2-yl]morpholin-4-yl]-quinolin-3-ylmethanone
CID 125018611
[2-(4-amino-6-methyl-2-pyridinyl)morpholin-4-yl]-quinolin-3-ylmethanone
CID 110113455
(4aS,7aS)-4-phenyl-6-(pyrimidine-2-carbonyl)-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one
CID 110139808
2-(quinoline-3-carbonyl)-3,4-dihydro-1H-isoquinoline-7-carboxylic acid
CID 68580054

Frequently Asked Questions

What is the IUPAC name of (4aS,7aS)-4-methyl-6-(quinoline-3-carbonyl)-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one?
The IUPAC name of (4aS,7aS)-4-methyl-6-(quinoline-3-carbonyl)-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one (CID 125212354) is (4aS,7aS)-4-methyl-6-(quinoline-3-carbonyl)-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one.
What is the SMILES notation for (4aS,7aS)-4-methyl-6-(quinoline-3-carbonyl)-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one?
The canonical SMILES for (4aS,7aS)-4-methyl-6-(quinoline-3-carbonyl)-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one is CN1C(=O)CO[C@H]2CN(C(=O)c3cnc4ccccc4c3)C[C@@H]21.
What is the InChIKey of (4aS,7aS)-4-methyl-6-(quinoline-3-carbonyl)-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one?
The InChIKey is PYLCYZAKDHLMQT-GJZGRUSLSA-N. The full InChI is InChI=1S/C17H17N3O3/c1-19-14-8-20(9-15(14)23-10-16(19)21)17(22)12-6-11-4-2-3-5-13(11)18-7-12/h2-7,14-15H,8-10H2,1H3/t14-,15-/m0/s1.
What are the key properties of (4aS,7aS)-4-methyl-6-(quinoline-3-carbonyl)-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one?
(4aS,7aS)-4-methyl-6-(quinoline-3-carbonyl)-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one has a molecular weight of 311.34 g/mol, XLogP of 0.92, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4aS,7aS)-4-methyl-6-(quinoline-3-carbonyl)-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one is sourced from PubChem (CID 125212354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).