(5aS,8aS)-5-methyl-7-(2-oxo-1H-quinoline-4-carbonyl)-2,3,5a,6,8,8a-hexahydropyrrolo[3,4-b][1,4]oxazepin-4-one

C18H19N3O4 — CID 155508788

IUPAC(5aS,8aS)-5-methyl-7-(2-oxo-1H-quinoline-4-carbonyl)-2,3,5a,6,8,8a-hexahydropyrrolo[3,4-b][1,4]oxazepin-4-one
SMILESCN1C(=O)CCO[C@H]2CN(C(=O)c3cc(=O)[nH]c4ccccc34)C[C@@H]21
InChIInChI=1S/C18H19N3O4/c1-20-14-9-21(10-15(14)25-7-6-17(20)23)18(24)12-8-16(22)19-13-5-3-2-4-11(12)13/h2-5,8,14-15H,6-7,9-10H2,1H3,(H,19,22)/t14-,15-/m0/s1
InChIKeyIDFCSFIWHXTOKF-GJZGRUSLSA-N
MW341.37 g/mol
LogP0.60
Rot. Bonds1

About (5aS,8aS)-5-methyl-7-(2-oxo-1H-quinoline-4-carbonyl)-2,3,5a,6,8,8a-hexahydropyrrolo[3,4-b][1,4]oxazepin-4-one

(5aS,8aS)-5-methyl-7-(2-oxo-1H-quinoline-4-carbonyl)-2,3,5a,6,8,8a-hexahydropyrrolo[3,4-b][1,4]oxazepin-4-one (PubChem CID 155508788) has the molecular formula C18H19N3O4 and a molecular weight of 341.37 g/mol. Its IUPAC name is (5aS,8aS)-5-methyl-7-(2-oxo-1H-quinoline-4-carbonyl)-2,3,5a,6,8,8a-hexahydropyrrolo[3,4-b][1,4]oxazepin-4-one.

Molecular Properties

Compound Name(5aS,8aS)-5-methyl-7-(2-oxo-1H-quinoline-4-carbonyl)-2,3,5a,6,8,8a-hexahydropyrrolo[3,4-b][1,4]oxazepin-4-one
PubChem CID155508788
Molecular FormulaC18H19N3O4
Molecular Weight341.37 g/mol
Exact Mass341.14
IUPAC Name(5aS,8aS)-5-methyl-7-(2-oxo-1H-quinoline-4-carbonyl)-2,3,5a,6,8,8a-hexahydropyrrolo[3,4-b][1,4]oxazepin-4-one
SMILESCN1C(=O)CCO[C@H]2CN(C(=O)c3cc(=O)[nH]c4ccccc34)C[C@@H]21
InChIInChI=1S/C18H19N3O4/c1-20-14-9-21(10-15(14)25-7-6-17(20)23)18(24)12-8-16(22)19-13-5-3-2-4-11(12)13/h2-5,8,14-15H,6-7,9-10H2,1H3,(H,19,22)/t14-,15-/m0/s1
InChIKeyIDFCSFIWHXTOKF-GJZGRUSLSA-N
XLogP0.60
TPSA82.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.37
LogP ≤ 50.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (5aS,8aS)-5-methyl-7-(2-oxo-1H-quinoline-4-carbonyl)-2,3,5a,6,8,8a-hexahydropyrrolo[3,4-b][1,4]oxazepin-4-one with MolForge

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Related Compounds

4-[(4aR,7aR)-6-(2,4,5,6-tetrahydrocyclopenta[c]pyrrole-3-carbonyl)-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine-4-carbonyl]-1H-quinolin-2-one
CID 171673334
(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
4-(1,3-dihydroisoindole-2-carbonyl)-1H-quinolin-2-one
CID 72892217
4-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazine-4-carbonyl)-1H-quinolin-2-one
CID 71940629
4-[(2R)-2-phenylmorpholine-4-carbonyl]-1H-quinolin-2-one
CID 31415081
4-[(2R,6S)-2-methyl-6-phenylmorpholine-4-carbonyl]-1H-quinolin-2-one
CID 52528403
(5aS,8aS)-5-methyl-7-(2-methyl-7-oxo-1H-pyrazolo[1,5-a]pyrimidine-6-carbonyl)-2,3,5a,6,8,8a-hexahydropyrrolo[3,4-b][1,4]oxazepin-4-one
CID 154817953
(5aS,8aS)-5-benzyl-7-(1H-indole-4-carbonyl)-2,3,5a,6,8,8a-hexahydropyrrolo[3,4-b][1,4]oxazepin-4-one
CID 154569571
4-[2-(5-methyl-1,3,4-oxadiazol-2-yl)morpholine-4-carbonyl]-1H-quinolin-2-one
CID 129001862
4-[(2R)-2-(5-methyl-1,3,4-oxadiazol-2-yl)morpholine-4-carbonyl]-1H-quinolin-2-one
CID 129326425
4-(3-hydroxypiperidine-1-carbonyl)-1H-quinolin-2-one
CID 43390694
4-[(3R)-3-(methylaminomethyl)piperidine-1-carbonyl]-1H-quinolin-2-one
CID 124684521

Frequently Asked Questions

What is the IUPAC name of (5aS,8aS)-5-methyl-7-(2-oxo-1H-quinoline-4-carbonyl)-2,3,5a,6,8,8a-hexahydropyrrolo[3,4-b][1,4]oxazepin-4-one?
The IUPAC name of (5aS,8aS)-5-methyl-7-(2-oxo-1H-quinoline-4-carbonyl)-2,3,5a,6,8,8a-hexahydropyrrolo[3,4-b][1,4]oxazepin-4-one (CID 155508788) is (5aS,8aS)-5-methyl-7-(2-oxo-1H-quinoline-4-carbonyl)-2,3,5a,6,8,8a-hexahydropyrrolo[3,4-b][1,4]oxazepin-4-one.
What is the SMILES notation for (5aS,8aS)-5-methyl-7-(2-oxo-1H-quinoline-4-carbonyl)-2,3,5a,6,8,8a-hexahydropyrrolo[3,4-b][1,4]oxazepin-4-one?
The canonical SMILES for (5aS,8aS)-5-methyl-7-(2-oxo-1H-quinoline-4-carbonyl)-2,3,5a,6,8,8a-hexahydropyrrolo[3,4-b][1,4]oxazepin-4-one is CN1C(=O)CCO[C@H]2CN(C(=O)c3cc(=O)[nH]c4ccccc34)C[C@@H]21.
What is the InChIKey of (5aS,8aS)-5-methyl-7-(2-oxo-1H-quinoline-4-carbonyl)-2,3,5a,6,8,8a-hexahydropyrrolo[3,4-b][1,4]oxazepin-4-one?
The InChIKey is IDFCSFIWHXTOKF-GJZGRUSLSA-N. The full InChI is InChI=1S/C18H19N3O4/c1-20-14-9-21(10-15(14)25-7-6-17(20)23)18(24)12-8-16(22)19-13-5-3-2-4-11(12)13/h2-5,8,14-15H,6-7,9-10H2,1H3,(H,19,22)/t14-,15-/m0/s1.
What are the key properties of (5aS,8aS)-5-methyl-7-(2-oxo-1H-quinoline-4-carbonyl)-2,3,5a,6,8,8a-hexahydropyrrolo[3,4-b][1,4]oxazepin-4-one?
(5aS,8aS)-5-methyl-7-(2-oxo-1H-quinoline-4-carbonyl)-2,3,5a,6,8,8a-hexahydropyrrolo[3,4-b][1,4]oxazepin-4-one has a molecular weight of 341.37 g/mol, XLogP of 0.60, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5aS,8aS)-5-methyl-7-(2-oxo-1H-quinoline-4-carbonyl)-2,3,5a,6,8,8a-hexahydropyrrolo[3,4-b][1,4]oxazepin-4-one is sourced from PubChem (CID 155508788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).