6-(2-methoxyethyl)-1-(5-methyl-1,2-oxazole-4-carbonyl)-3a-phenyl-2,3,4,5,8,8a-hexahydropyrrolo[2,3-d]azepin-7-one

C22H27N3O4 — CID 131670607

IUPAC6-(2-methoxyethyl)-1-(5-methyl-1,2-oxazole-4-carbonyl)-3a-phenyl-2,3,4,5,8,8a-hexahydropyrrolo[2,3-d]azepin-7-one
SMILESCOCCN1CCC2(c3ccccc3)CCN(C(=O)c3cnoc3C)C2CC1=O
InChIInChI=1S/C22H27N3O4/c1-16-18(15-23-29-16)21(27)25-11-9-22(17-6-4-3-5-7-17)8-10-24(12-13-28-2)20(26)14-19(22)25/h3-7,15,19H,8-14H2,1-2H3
InChIKeyRAPVZNFSPUCJND-UHFFFAOYSA-N
MW397.48 g/mol
LogP2.40
Rot. Bonds5

About 6-(2-methoxyethyl)-1-(5-methyl-1,2-oxazole-4-carbonyl)-3a-phenyl-2,3,4,5,8,8a-hexahydropyrrolo[2,3-d]azepin-7-one

6-(2-methoxyethyl)-1-(5-methyl-1,2-oxazole-4-carbonyl)-3a-phenyl-2,3,4,5,8,8a-hexahydropyrrolo[2,3-d]azepin-7-one (PubChem CID 131670607) has the molecular formula C22H27N3O4 and a molecular weight of 397.48 g/mol. Its IUPAC name is 6-(2-methoxyethyl)-1-(5-methyl-1,2-oxazole-4-carbonyl)-3a-phenyl-2,3,4,5,8,8a-hexahydropyrrolo[2,3-d]azepin-7-one.

Molecular Properties

Compound Name6-(2-methoxyethyl)-1-(5-methyl-1,2-oxazole-4-carbonyl)-3a-phenyl-2,3,4,5,8,8a-hexahydropyrrolo[2,3-d]azepin-7-one
PubChem CID131670607
Molecular FormulaC22H27N3O4
Molecular Weight397.48 g/mol
Exact Mass397.20
IUPAC Name6-(2-methoxyethyl)-1-(5-methyl-1,2-oxazole-4-carbonyl)-3a-phenyl-2,3,4,5,8,8a-hexahydropyrrolo[2,3-d]azepin-7-one
SMILESCOCCN1CCC2(c3ccccc3)CCN(C(=O)c3cnoc3C)C2CC1=O
InChIInChI=1S/C22H27N3O4/c1-16-18(15-23-29-16)21(27)25-11-9-22(17-6-4-3-5-7-17)8-10-24(12-13-28-2)20(26)14-19(22)25/h3-7,15,19H,8-14H2,1-2H3
InChIKeyRAPVZNFSPUCJND-UHFFFAOYSA-N
XLogP2.40
TPSA75.88 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.48
LogP ≤ 52.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 6-(2-methoxyethyl)-1-(5-methyl-1,2-oxazole-4-carbonyl)-3a-phenyl-2,3,4,5,8,8a-hexahydropyrrolo[2,3-d]azepin-7-one with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 6-(2-methoxyethyl)-1-(5-methyl-1,2-oxazole-4-carbonyl)-3a-phenyl-2,3,4,5,8,8a-hexahydropyrrolo[2,3-d]azepin-7-one?
The IUPAC name of 6-(2-methoxyethyl)-1-(5-methyl-1,2-oxazole-4-carbonyl)-3a-phenyl-2,3,4,5,8,8a-hexahydropyrrolo[2,3-d]azepin-7-one (CID 131670607) is 6-(2-methoxyethyl)-1-(5-methyl-1,2-oxazole-4-carbonyl)-3a-phenyl-2,3,4,5,8,8a-hexahydropyrrolo[2,3-d]azepin-7-one.
What is the SMILES notation for 6-(2-methoxyethyl)-1-(5-methyl-1,2-oxazole-4-carbonyl)-3a-phenyl-2,3,4,5,8,8a-hexahydropyrrolo[2,3-d]azepin-7-one?
The canonical SMILES for 6-(2-methoxyethyl)-1-(5-methyl-1,2-oxazole-4-carbonyl)-3a-phenyl-2,3,4,5,8,8a-hexahydropyrrolo[2,3-d]azepin-7-one is COCCN1CCC2(c3ccccc3)CCN(C(=O)c3cnoc3C)C2CC1=O.
What is the InChIKey of 6-(2-methoxyethyl)-1-(5-methyl-1,2-oxazole-4-carbonyl)-3a-phenyl-2,3,4,5,8,8a-hexahydropyrrolo[2,3-d]azepin-7-one?
The InChIKey is RAPVZNFSPUCJND-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27N3O4/c1-16-18(15-23-29-16)21(27)25-11-9-22(17-6-4-3-5-7-17)8-10-24(12-13-28-2)20(26)14-19(22)25/h3-7,15,19H,8-14H2,1-2H3.
What are the key properties of 6-(2-methoxyethyl)-1-(5-methyl-1,2-oxazole-4-carbonyl)-3a-phenyl-2,3,4,5,8,8a-hexahydropyrrolo[2,3-d]azepin-7-one?
6-(2-methoxyethyl)-1-(5-methyl-1,2-oxazole-4-carbonyl)-3a-phenyl-2,3,4,5,8,8a-hexahydropyrrolo[2,3-d]azepin-7-one has a molecular weight of 397.48 g/mol, XLogP of 2.40, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(2-methoxyethyl)-1-(5-methyl-1,2-oxazole-4-carbonyl)-3a-phenyl-2,3,4,5,8,8a-hexahydropyrrolo[2,3-d]azepin-7-one is sourced from PubChem (CID 131670607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).