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

C18H25N3O5 — CID 154820815

IUPACethyl 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
SMILESCCOC(=O)c1[nH]c(C)c(C(=O)N2C[C@@H]3OCCC(=O)N(C)[C@H]3C2)c1C
InChIInChI=1S/C18H25N3O5/c1-5-25-18(24)16-10(2)15(11(3)19-16)17(23)21-8-12-13(9-21)26-7-6-14(22)20(12)4/h12-13,19H,5-9H2,1-4H3/t12-,13-/m0/s1
InChIKeyXEOWKWONMDORTH-STQMWFEESA-N
MW363.41 g/mol
LogP0.88
Rot. Bonds3

About 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

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 (PubChem CID 154820815) has the molecular formula C18H25N3O5 and a molecular weight of 363.41 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Nameethyl 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
PubChem CID154820815
Molecular FormulaC18H25N3O5
Molecular Weight363.41 g/mol
Exact Mass363.18
IUPAC Nameethyl 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
SMILESCCOC(=O)c1[nH]c(C)c(C(=O)N2C[C@@H]3OCCC(=O)N(C)[C@H]3C2)c1C
InChIInChI=1S/C18H25N3O5/c1-5-25-18(24)16-10(2)15(11(3)19-16)17(23)21-8-12-13(9-21)26-7-6-14(22)20(12)4/h12-13,19H,5-9H2,1-4H3/t12-,13-/m0/s1
InChIKeyXEOWKWONMDORTH-STQMWFEESA-N
XLogP0.88
TPSA91.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.41
LogP ≤ 50.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 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 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

ethyl 2,4-dimethyl-5-(2-methylmorpholine-4-carbonyl)-1H-pyrrole-3-carboxylate
CID 51293161
2-[1-(5-ethoxycarbonyl-2,4-dimethyl-1H-pyrrole-3-carbonyl)piperidin-4-yl]acetic acid
CID 25220660
ethyl 4-[(9aR)-6,9-dioxo-1,3,4,7,8,9a-hexahydropyrazino[1,2-a]pyrazine-2-carbonyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate
CID 95230982
(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
ethyl 5-[3-(dimethylamino)azetidine-1-carbonyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 71905912
ethyl 5-[(4aS,6R)-6-(hydroxymethyl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine-4-carbonyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 154821532
ethyl 3,5-dimethyl-4-[4-[2-oxo-2-(propan-2-ylamino)ethyl]piperidine-1-carbonyl]-1H-pyrrole-2-carboxylate
CID 46330339
ethyl 3,5-dimethyl-4-(2-methyl-2,3-dihydroindole-1-carbonyl)-1H-pyrrole-2-carboxylate
CID 43953848
ethyl 2,4-dimethyl-5-[4-[2-(2-morpholin-4-ylethylamino)-2-oxoethyl]piperidine-1-carbonyl]-1H-pyrrole-3-carboxylate
CID 50787533
2-O-ethyl 4-O-[(3R)-2-oxooxolan-3-yl] 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate
CID 2559094
(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
(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;formic acid
CID 163333954

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCOC(=O)c1[nH]c(C)c(C(=O)N2C[C@@H]3OCCC(=O)N(C)[C@H]3C2)c1C.
What is the InChIKey of 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?
The InChIKey is XEOWKWONMDORTH-STQMWFEESA-N. The full InChI is InChI=1S/C18H25N3O5/c1-5-25-18(24)16-10(2)15(11(3)19-16)17(23)21-8-12-13(9-21)26-7-6-14(22)20(12)4/h12-13,19H,5-9H2,1-4H3/t12-,13-/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 363.41 g/mol, XLogP of 0.88, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 154820815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).