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

C29H27N3O4 — CID 125417743

IUPAC(3aR,10aS)-8-(3-methoxyphenyl)-4-methyl-2-[(3-phenyl-1,2-oxazol-5-yl)methyl]-1,3,3a,10a-tetrahydropyrrolo[3,4-b][1,4]benzoxazepin-5-one
SMILESCOc1cccc(-c2ccc3c(c2)O[C@H]2CN(Cc4cc(-c5ccccc5)no4)C[C@H]2N(C)C3=O)c1
InChIInChI=1S/C29H27N3O4/c1-31-26-17-32(16-23-15-25(30-36-23)19-7-4-3-5-8-19)18-28(26)35-27-14-21(11-12-24(27)29(31)33)20-9-6-10-22(13-20)34-2/h3-15,26,28H,16-18H2,1-2H3/t26-,28+/m1/s1
InChIKeyKDKMCQQZVGQBTH-IAPPQJPRSA-N
MW481.55 g/mol
LogP4.73
Rot. Bonds5

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

(3aR,10aS)-8-(3-methoxyphenyl)-4-methyl-2-[(3-phenyl-1,2-oxazol-5-yl)methyl]-1,3,3a,10a-tetrahydropyrrolo[3,4-b][1,4]benzoxazepin-5-one (PubChem CID 125417743) has the molecular formula C29H27N3O4 and a molecular weight of 481.55 g/mol. Its IUPAC name is (3aR,10aS)-8-(3-methoxyphenyl)-4-methyl-2-[(3-phenyl-1,2-oxazol-5-yl)methyl]-1,3,3a,10a-tetrahydropyrrolo[3,4-b][1,4]benzoxazepin-5-one.

Molecular Properties

Compound Name(3aR,10aS)-8-(3-methoxyphenyl)-4-methyl-2-[(3-phenyl-1,2-oxazol-5-yl)methyl]-1,3,3a,10a-tetrahydropyrrolo[3,4-b][1,4]benzoxazepin-5-one
PubChem CID125417743
Molecular FormulaC29H27N3O4
Molecular Weight481.55 g/mol
Exact Mass481.20
IUPAC Name(3aR,10aS)-8-(3-methoxyphenyl)-4-methyl-2-[(3-phenyl-1,2-oxazol-5-yl)methyl]-1,3,3a,10a-tetrahydropyrrolo[3,4-b][1,4]benzoxazepin-5-one
SMILESCOc1cccc(-c2ccc3c(c2)O[C@H]2CN(Cc4cc(-c5ccccc5)no4)C[C@H]2N(C)C3=O)c1
InChIInChI=1S/C29H27N3O4/c1-31-26-17-32(16-23-15-25(30-36-23)19-7-4-3-5-8-19)18-28(26)35-27-14-21(11-12-24(27)29(31)33)20-9-6-10-22(13-20)34-2/h3-15,26,28H,16-18H2,1-2H3/t26-,28+/m1/s1
InChIKeyKDKMCQQZVGQBTH-IAPPQJPRSA-N
XLogP4.73
TPSA68.04 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.55
LogP ≤ 54.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (3aR,10aS)-8-(3-methoxyphenyl)-4-methyl-2-[(3-phenyl-1,2-oxazol-5-yl)methyl]-1,3,3a,10a-tetrahydropyrrolo[3,4-b][1,4]benzoxazepin-5-one?
The IUPAC name of (3aR,10aS)-8-(3-methoxyphenyl)-4-methyl-2-[(3-phenyl-1,2-oxazol-5-yl)methyl]-1,3,3a,10a-tetrahydropyrrolo[3,4-b][1,4]benzoxazepin-5-one (CID 125417743) is (3aR,10aS)-8-(3-methoxyphenyl)-4-methyl-2-[(3-phenyl-1,2-oxazol-5-yl)methyl]-1,3,3a,10a-tetrahydropyrrolo[3,4-b][1,4]benzoxazepin-5-one.
What is the SMILES notation for (3aR,10aS)-8-(3-methoxyphenyl)-4-methyl-2-[(3-phenyl-1,2-oxazol-5-yl)methyl]-1,3,3a,10a-tetrahydropyrrolo[3,4-b][1,4]benzoxazepin-5-one?
The canonical SMILES for (3aR,10aS)-8-(3-methoxyphenyl)-4-methyl-2-[(3-phenyl-1,2-oxazol-5-yl)methyl]-1,3,3a,10a-tetrahydropyrrolo[3,4-b][1,4]benzoxazepin-5-one is COc1cccc(-c2ccc3c(c2)O[C@H]2CN(Cc4cc(-c5ccccc5)no4)C[C@H]2N(C)C3=O)c1.
What is the InChIKey of (3aR,10aS)-8-(3-methoxyphenyl)-4-methyl-2-[(3-phenyl-1,2-oxazol-5-yl)methyl]-1,3,3a,10a-tetrahydropyrrolo[3,4-b][1,4]benzoxazepin-5-one?
The InChIKey is KDKMCQQZVGQBTH-IAPPQJPRSA-N. The full InChI is InChI=1S/C29H27N3O4/c1-31-26-17-32(16-23-15-25(30-36-23)19-7-4-3-5-8-19)18-28(26)35-27-14-21(11-12-24(27)29(31)33)20-9-6-10-22(13-20)34-2/h3-15,26,28H,16-18H2,1-2H3/t26-,28+/m1/s1.
What are the key properties of (3aR,10aS)-8-(3-methoxyphenyl)-4-methyl-2-[(3-phenyl-1,2-oxazol-5-yl)methyl]-1,3,3a,10a-tetrahydropyrrolo[3,4-b][1,4]benzoxazepin-5-one?
(3aR,10aS)-8-(3-methoxyphenyl)-4-methyl-2-[(3-phenyl-1,2-oxazol-5-yl)methyl]-1,3,3a,10a-tetrahydropyrrolo[3,4-b][1,4]benzoxazepin-5-one has a molecular weight of 481.55 g/mol, XLogP of 4.73, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,10aS)-8-(3-methoxyphenyl)-4-methyl-2-[(3-phenyl-1,2-oxazol-5-yl)methyl]-1,3,3a,10a-tetrahydropyrrolo[3,4-b][1,4]benzoxazepin-5-one is sourced from PubChem (CID 125417743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).