(3aR,10aS)-2-(3,3-dimethylbutanoyl)-8-(3-methoxyphenyl)-4-methyl-1,3,3a,10a-tetrahydropyrrolo[3,4-b][1,4]benzoxazepin-5-one

C25H30N2O4 — CID 125418559

IUPAC(3aR,10aS)-2-(3,3-dimethylbutanoyl)-8-(3-methoxyphenyl)-4-methyl-1,3,3a,10a-tetrahydropyrrolo[3,4-b][1,4]benzoxazepin-5-one
SMILESCOc1cccc(-c2ccc3c(c2)O[C@H]2CN(C(=O)CC(C)(C)C)C[C@H]2N(C)C3=O)c1
InChIInChI=1S/C25H30N2O4/c1-25(2,3)13-23(28)27-14-20-22(15-27)31-21-12-17(9-10-19(21)24(29)26(20)4)16-7-6-8-18(11-16)30-5/h6-12,20,22H,13-15H2,1-5H3/t20-,22+/m1/s1
InChIKeyVZNMADRUWVGTJL-IRLDBZIGSA-N
MW422.53 g/mol
LogP3.84
Rot. Bonds3

About (3aR,10aS)-2-(3,3-dimethylbutanoyl)-8-(3-methoxyphenyl)-4-methyl-1,3,3a,10a-tetrahydropyrrolo[3,4-b][1,4]benzoxazepin-5-one

(3aR,10aS)-2-(3,3-dimethylbutanoyl)-8-(3-methoxyphenyl)-4-methyl-1,3,3a,10a-tetrahydropyrrolo[3,4-b][1,4]benzoxazepin-5-one (PubChem CID 125418559) has the molecular formula C25H30N2O4 and a molecular weight of 422.53 g/mol. Its IUPAC name is (3aR,10aS)-2-(3,3-dimethylbutanoyl)-8-(3-methoxyphenyl)-4-methyl-1,3,3a,10a-tetrahydropyrrolo[3,4-b][1,4]benzoxazepin-5-one.

Molecular Properties

Compound Name(3aR,10aS)-2-(3,3-dimethylbutanoyl)-8-(3-methoxyphenyl)-4-methyl-1,3,3a,10a-tetrahydropyrrolo[3,4-b][1,4]benzoxazepin-5-one
PubChem CID125418559
Molecular FormulaC25H30N2O4
Molecular Weight422.53 g/mol
Exact Mass422.22
IUPAC Name(3aR,10aS)-2-(3,3-dimethylbutanoyl)-8-(3-methoxyphenyl)-4-methyl-1,3,3a,10a-tetrahydropyrrolo[3,4-b][1,4]benzoxazepin-5-one
SMILESCOc1cccc(-c2ccc3c(c2)O[C@H]2CN(C(=O)CC(C)(C)C)C[C@H]2N(C)C3=O)c1
InChIInChI=1S/C25H30N2O4/c1-25(2,3)13-23(28)27-14-20-22(15-27)31-21-12-17(9-10-19(21)24(29)26(20)4)16-7-6-8-18(11-16)30-5/h6-12,20,22H,13-15H2,1-5H3/t20-,22+/m1/s1
InChIKeyVZNMADRUWVGTJL-IRLDBZIGSA-N
XLogP3.84
TPSA59.08 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.53
LogP ≤ 53.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (3aR,10aS)-2-(3,3-dimethylbutanoyl)-8-(3-methoxyphenyl)-4-methyl-1,3,3a,10a-tetrahydropyrrolo[3,4-b][1,4]benzoxazepin-5-one?
The IUPAC name of (3aR,10aS)-2-(3,3-dimethylbutanoyl)-8-(3-methoxyphenyl)-4-methyl-1,3,3a,10a-tetrahydropyrrolo[3,4-b][1,4]benzoxazepin-5-one (CID 125418559) is (3aR,10aS)-2-(3,3-dimethylbutanoyl)-8-(3-methoxyphenyl)-4-methyl-1,3,3a,10a-tetrahydropyrrolo[3,4-b][1,4]benzoxazepin-5-one.
What is the SMILES notation for (3aR,10aS)-2-(3,3-dimethylbutanoyl)-8-(3-methoxyphenyl)-4-methyl-1,3,3a,10a-tetrahydropyrrolo[3,4-b][1,4]benzoxazepin-5-one?
The canonical SMILES for (3aR,10aS)-2-(3,3-dimethylbutanoyl)-8-(3-methoxyphenyl)-4-methyl-1,3,3a,10a-tetrahydropyrrolo[3,4-b][1,4]benzoxazepin-5-one is COc1cccc(-c2ccc3c(c2)O[C@H]2CN(C(=O)CC(C)(C)C)C[C@H]2N(C)C3=O)c1.
What is the InChIKey of (3aR,10aS)-2-(3,3-dimethylbutanoyl)-8-(3-methoxyphenyl)-4-methyl-1,3,3a,10a-tetrahydropyrrolo[3,4-b][1,4]benzoxazepin-5-one?
The InChIKey is VZNMADRUWVGTJL-IRLDBZIGSA-N. The full InChI is InChI=1S/C25H30N2O4/c1-25(2,3)13-23(28)27-14-20-22(15-27)31-21-12-17(9-10-19(21)24(29)26(20)4)16-7-6-8-18(11-16)30-5/h6-12,20,22H,13-15H2,1-5H3/t20-,22+/m1/s1.
What are the key properties of (3aR,10aS)-2-(3,3-dimethylbutanoyl)-8-(3-methoxyphenyl)-4-methyl-1,3,3a,10a-tetrahydropyrrolo[3,4-b][1,4]benzoxazepin-5-one?
(3aR,10aS)-2-(3,3-dimethylbutanoyl)-8-(3-methoxyphenyl)-4-methyl-1,3,3a,10a-tetrahydropyrrolo[3,4-b][1,4]benzoxazepin-5-one has a molecular weight of 422.53 g/mol, XLogP of 3.84, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,10aS)-2-(3,3-dimethylbutanoyl)-8-(3-methoxyphenyl)-4-methyl-1,3,3a,10a-tetrahydropyrrolo[3,4-b][1,4]benzoxazepin-5-one is sourced from PubChem (CID 125418559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).