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

C20H25N3O4 — CID 154564046

IUPAC(5aS,8aS)-7-(5-methoxy-1,2-dimethylindole-3-carbonyl)-5-methyl-2,3,5a,6,8,8a-hexahydropyrrolo[3,4-b][1,4]oxazepin-4-one
SMILESCOc1ccc2c(c1)c(C(=O)N1C[C@@H]3OCCC(=O)N(C)[C@H]3C1)c(C)n2C
InChIInChI=1S/C20H25N3O4/c1-12-19(14-9-13(26-4)5-6-15(14)21(12)2)20(25)23-10-16-17(11-23)27-8-7-18(24)22(16)3/h5-6,9,16-17H,7-8,10-11H2,1-4H3/t16-,17-/m0/s1
InChIKeyWSPXUGLXTALBMF-IRXDYDNUSA-N
MW371.44 g/mol
LogP1.57
Rot. Bonds2

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

(5aS,8aS)-7-(5-methoxy-1,2-dimethylindole-3-carbonyl)-5-methyl-2,3,5a,6,8,8a-hexahydropyrrolo[3,4-b][1,4]oxazepin-4-one (PubChem CID 154564046) has the molecular formula C20H25N3O4 and a molecular weight of 371.44 g/mol. Its IUPAC name is (5aS,8aS)-7-(5-methoxy-1,2-dimethylindole-3-carbonyl)-5-methyl-2,3,5a,6,8,8a-hexahydropyrrolo[3,4-b][1,4]oxazepin-4-one.

Molecular Properties

Compound Name(5aS,8aS)-7-(5-methoxy-1,2-dimethylindole-3-carbonyl)-5-methyl-2,3,5a,6,8,8a-hexahydropyrrolo[3,4-b][1,4]oxazepin-4-one
PubChem CID154564046
Molecular FormulaC20H25N3O4
Molecular Weight371.44 g/mol
Exact Mass371.18
IUPAC Name(5aS,8aS)-7-(5-methoxy-1,2-dimethylindole-3-carbonyl)-5-methyl-2,3,5a,6,8,8a-hexahydropyrrolo[3,4-b][1,4]oxazepin-4-one
SMILESCOc1ccc2c(c1)c(C(=O)N1C[C@@H]3OCCC(=O)N(C)[C@H]3C1)c(C)n2C
InChIInChI=1S/C20H25N3O4/c1-12-19(14-9-13(26-4)5-6-15(14)21(12)2)20(25)23-10-16-17(11-23)27-8-7-18(24)22(16)3/h5-6,9,16-17H,7-8,10-11H2,1-4H3/t16-,17-/m0/s1
InChIKeyWSPXUGLXTALBMF-IRXDYDNUSA-N
XLogP1.57
TPSA64.01 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.44
LogP ≤ 51.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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

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Related Compounds

(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-hydroxycyclopropyl)piperidin-1-yl]-(5-methoxy-1,2-dimethylindol-3-yl)methanone
CID 138386675
(5R)-2-(5-methoxy-1,2-dimethylindole-3-carbonyl)-9-methyl-6-oxa-2,9-diazaspiro[4.5]decan-8-one
CID 126446184
2-(5-methoxy-1,2-dimethylindole-3-carbonyl)-7-methyl-2,7-diazaspiro[4.5]decan-6-one
CID 56740207
ethyl 4-[(5aS,8aS)-5-methyl-4-oxo-2,3,5a,6,8,8a-hexahydropyrrolo[3,4-b][1,4]oxazepine-7-carbonyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate
CID 154820815
1-(5-methoxy-1,2-dimethylindol-3-yl)-2-[2-(5-methoxy-1,2-dimethylindol-3-yl)-2-oxoethyl]sulfanylethanone
CID 3429472
(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
1-[2-(5-methoxy-1,2-dimethylindol-3-yl)-2-oxoethyl]piperidin-1-ium-4-one
CID 7370847
N-[(3R,4R)-4-hydroxyoxan-3-yl]-5-methoxy-1,2-dimethylindole-3-carboxamide
CID 91791830
2-(cyclopropylamino)-1-(5-methoxy-1,2-dimethylindol-3-yl)ethanone
CID 96679476
9-(5-methoxy-1,2-dimethylindole-3-carbonyl)-2-phenyl-1,5,9-triazacyclotridecan-4-one
CID 163304967
3-amino-1-(5-methoxy-1,2-dimethylindol-3-yl)propan-1-one
CID 82118498

Frequently Asked Questions

What is the IUPAC name of (5aS,8aS)-7-(5-methoxy-1,2-dimethylindole-3-carbonyl)-5-methyl-2,3,5a,6,8,8a-hexahydropyrrolo[3,4-b][1,4]oxazepin-4-one?
The IUPAC name of (5aS,8aS)-7-(5-methoxy-1,2-dimethylindole-3-carbonyl)-5-methyl-2,3,5a,6,8,8a-hexahydropyrrolo[3,4-b][1,4]oxazepin-4-one (CID 154564046) is (5aS,8aS)-7-(5-methoxy-1,2-dimethylindole-3-carbonyl)-5-methyl-2,3,5a,6,8,8a-hexahydropyrrolo[3,4-b][1,4]oxazepin-4-one.
What is the SMILES notation for (5aS,8aS)-7-(5-methoxy-1,2-dimethylindole-3-carbonyl)-5-methyl-2,3,5a,6,8,8a-hexahydropyrrolo[3,4-b][1,4]oxazepin-4-one?
The canonical SMILES for (5aS,8aS)-7-(5-methoxy-1,2-dimethylindole-3-carbonyl)-5-methyl-2,3,5a,6,8,8a-hexahydropyrrolo[3,4-b][1,4]oxazepin-4-one is COc1ccc2c(c1)c(C(=O)N1C[C@@H]3OCCC(=O)N(C)[C@H]3C1)c(C)n2C.
What is the InChIKey of (5aS,8aS)-7-(5-methoxy-1,2-dimethylindole-3-carbonyl)-5-methyl-2,3,5a,6,8,8a-hexahydropyrrolo[3,4-b][1,4]oxazepin-4-one?
The InChIKey is WSPXUGLXTALBMF-IRXDYDNUSA-N. The full InChI is InChI=1S/C20H25N3O4/c1-12-19(14-9-13(26-4)5-6-15(14)21(12)2)20(25)23-10-16-17(11-23)27-8-7-18(24)22(16)3/h5-6,9,16-17H,7-8,10-11H2,1-4H3/t16-,17-/m0/s1.
What are the key properties of (5aS,8aS)-7-(5-methoxy-1,2-dimethylindole-3-carbonyl)-5-methyl-2,3,5a,6,8,8a-hexahydropyrrolo[3,4-b][1,4]oxazepin-4-one?
(5aS,8aS)-7-(5-methoxy-1,2-dimethylindole-3-carbonyl)-5-methyl-2,3,5a,6,8,8a-hexahydropyrrolo[3,4-b][1,4]oxazepin-4-one has a molecular weight of 371.44 g/mol, XLogP of 1.57, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5aS,8aS)-7-(5-methoxy-1,2-dimethylindole-3-carbonyl)-5-methyl-2,3,5a,6,8,8a-hexahydropyrrolo[3,4-b][1,4]oxazepin-4-one is sourced from PubChem (CID 154564046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).