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

C26H25ClN2O3 — CID 125418471

IUPAC(3aR,10aS)-2-[(2-chlorophenyl)methyl]-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(Cc4ccccc4Cl)C[C@H]2N(C)C3=O)c1
InChIInChI=1S/C26H25ClN2O3/c1-28-23-15-29(14-19-6-3-4-9-22(19)27)16-25(23)32-24-13-18(10-11-21(24)26(28)30)17-7-5-8-20(12-17)31-2/h3-13,23,25H,14-16H2,1-2H3/t23-,25+/m1/s1
InChIKeySJDKBSVTMCBTLW-NOZRDPDXSA-N
MW448.95 g/mol
LogP4.73
Rot. Bonds4

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

(3aR,10aS)-2-[(2-chlorophenyl)methyl]-8-(3-methoxyphenyl)-4-methyl-1,3,3a,10a-tetrahydropyrrolo[3,4-b][1,4]benzoxazepin-5-one (PubChem CID 125418471) has the molecular formula C26H25ClN2O3 and a molecular weight of 448.95 g/mol. Its IUPAC name is (3aR,10aS)-2-[(2-chlorophenyl)methyl]-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-[(2-chlorophenyl)methyl]-8-(3-methoxyphenyl)-4-methyl-1,3,3a,10a-tetrahydropyrrolo[3,4-b][1,4]benzoxazepin-5-one
PubChem CID125418471
Molecular FormulaC26H25ClN2O3
Molecular Weight448.95 g/mol
Exact Mass448.16
IUPAC Name(3aR,10aS)-2-[(2-chlorophenyl)methyl]-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(Cc4ccccc4Cl)C[C@H]2N(C)C3=O)c1
InChIInChI=1S/C26H25ClN2O3/c1-28-23-15-29(14-19-6-3-4-9-22(19)27)16-25(23)32-24-13-18(10-11-21(24)26(28)30)17-7-5-8-20(12-17)31-2/h3-13,23,25H,14-16H2,1-2H3/t23-,25+/m1/s1
InChIKeySJDKBSVTMCBTLW-NOZRDPDXSA-N
XLogP4.73
TPSA42.01 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.95
LogP ≤ 54.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (3aR,10aS)-2-[(2-chlorophenyl)methyl]-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-[(2-chlorophenyl)methyl]-8-(3-methoxyphenyl)-4-methyl-1,3,3a,10a-tetrahydropyrrolo[3,4-b][1,4]benzoxazepin-5-one (CID 125418471) is (3aR,10aS)-2-[(2-chlorophenyl)methyl]-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-[(2-chlorophenyl)methyl]-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-[(2-chlorophenyl)methyl]-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(Cc4ccccc4Cl)C[C@H]2N(C)C3=O)c1.
What is the InChIKey of (3aR,10aS)-2-[(2-chlorophenyl)methyl]-8-(3-methoxyphenyl)-4-methyl-1,3,3a,10a-tetrahydropyrrolo[3,4-b][1,4]benzoxazepin-5-one?
The InChIKey is SJDKBSVTMCBTLW-NOZRDPDXSA-N. The full InChI is InChI=1S/C26H25ClN2O3/c1-28-23-15-29(14-19-6-3-4-9-22(19)27)16-25(23)32-24-13-18(10-11-21(24)26(28)30)17-7-5-8-20(12-17)31-2/h3-13,23,25H,14-16H2,1-2H3/t23-,25+/m1/s1.
What are the key properties of (3aR,10aS)-2-[(2-chlorophenyl)methyl]-8-(3-methoxyphenyl)-4-methyl-1,3,3a,10a-tetrahydropyrrolo[3,4-b][1,4]benzoxazepin-5-one?
(3aR,10aS)-2-[(2-chlorophenyl)methyl]-8-(3-methoxyphenyl)-4-methyl-1,3,3a,10a-tetrahydropyrrolo[3,4-b][1,4]benzoxazepin-5-one has a molecular weight of 448.95 g/mol, XLogP of 4.73, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,10aS)-2-[(2-chlorophenyl)methyl]-8-(3-methoxyphenyl)-4-methyl-1,3,3a,10a-tetrahydropyrrolo[3,4-b][1,4]benzoxazepin-5-one is sourced from PubChem (CID 125418471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).