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

C20H22N2O3 — CID 125418694

IUPAC(3aR,10aS)-2-[(4-methoxyphenyl)methyl]-4-methyl-1,3,3a,10a-tetrahydropyrrolo[3,4-b][1,4]benzoxazepin-5-one
SMILESCOc1ccc(CN2C[C@@H]3Oc4ccccc4C(=O)N(C)[C@@H]3C2)cc1
InChIInChI=1S/C20H22N2O3/c1-21-17-12-22(11-14-7-9-15(24-2)10-8-14)13-19(17)25-18-6-4-3-5-16(18)20(21)23/h3-10,17,19H,11-13H2,1-2H3/t17-,19+/m1/s1
InChIKeyYIZKNFSSYOJNMY-MJGOQNOKSA-N
MW338.41 g/mol
LogP2.41
Rot. Bonds3

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

(3aR,10aS)-2-[(4-methoxyphenyl)methyl]-4-methyl-1,3,3a,10a-tetrahydropyrrolo[3,4-b][1,4]benzoxazepin-5-one (PubChem CID 125418694) has the molecular formula C20H22N2O3 and a molecular weight of 338.41 g/mol. Its IUPAC name is (3aR,10aS)-2-[(4-methoxyphenyl)methyl]-4-methyl-1,3,3a,10a-tetrahydropyrrolo[3,4-b][1,4]benzoxazepin-5-one.

Molecular Properties

Compound Name(3aR,10aS)-2-[(4-methoxyphenyl)methyl]-4-methyl-1,3,3a,10a-tetrahydropyrrolo[3,4-b][1,4]benzoxazepin-5-one
PubChem CID125418694
Molecular FormulaC20H22N2O3
Molecular Weight338.41 g/mol
Exact Mass338.16
IUPAC Name(3aR,10aS)-2-[(4-methoxyphenyl)methyl]-4-methyl-1,3,3a,10a-tetrahydropyrrolo[3,4-b][1,4]benzoxazepin-5-one
SMILESCOc1ccc(CN2C[C@@H]3Oc4ccccc4C(=O)N(C)[C@@H]3C2)cc1
InChIInChI=1S/C20H22N2O3/c1-21-17-12-22(11-14-7-9-15(24-2)10-8-14)13-19(17)25-18-6-4-3-5-16(18)20(21)23/h3-10,17,19H,11-13H2,1-2H3/t17-,19+/m1/s1
InChIKeyYIZKNFSSYOJNMY-MJGOQNOKSA-N
XLogP2.41
TPSA42.01 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.41
LogP ≤ 52.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (3aR,10aS)-2-[(4-methoxyphenyl)methyl]-4-methyl-1,3,3a,10a-tetrahydropyrrolo[3,4-b][1,4]benzoxazepin-5-one?
The IUPAC name of (3aR,10aS)-2-[(4-methoxyphenyl)methyl]-4-methyl-1,3,3a,10a-tetrahydropyrrolo[3,4-b][1,4]benzoxazepin-5-one (CID 125418694) is (3aR,10aS)-2-[(4-methoxyphenyl)methyl]-4-methyl-1,3,3a,10a-tetrahydropyrrolo[3,4-b][1,4]benzoxazepin-5-one.
What is the SMILES notation for (3aR,10aS)-2-[(4-methoxyphenyl)methyl]-4-methyl-1,3,3a,10a-tetrahydropyrrolo[3,4-b][1,4]benzoxazepin-5-one?
The canonical SMILES for (3aR,10aS)-2-[(4-methoxyphenyl)methyl]-4-methyl-1,3,3a,10a-tetrahydropyrrolo[3,4-b][1,4]benzoxazepin-5-one is COc1ccc(CN2C[C@@H]3Oc4ccccc4C(=O)N(C)[C@@H]3C2)cc1.
What is the InChIKey of (3aR,10aS)-2-[(4-methoxyphenyl)methyl]-4-methyl-1,3,3a,10a-tetrahydropyrrolo[3,4-b][1,4]benzoxazepin-5-one?
The InChIKey is YIZKNFSSYOJNMY-MJGOQNOKSA-N. The full InChI is InChI=1S/C20H22N2O3/c1-21-17-12-22(11-14-7-9-15(24-2)10-8-14)13-19(17)25-18-6-4-3-5-16(18)20(21)23/h3-10,17,19H,11-13H2,1-2H3/t17-,19+/m1/s1.
What are the key properties of (3aR,10aS)-2-[(4-methoxyphenyl)methyl]-4-methyl-1,3,3a,10a-tetrahydropyrrolo[3,4-b][1,4]benzoxazepin-5-one?
(3aR,10aS)-2-[(4-methoxyphenyl)methyl]-4-methyl-1,3,3a,10a-tetrahydropyrrolo[3,4-b][1,4]benzoxazepin-5-one has a molecular weight of 338.41 g/mol, XLogP of 2.41, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,10aS)-2-[(4-methoxyphenyl)methyl]-4-methyl-1,3,3a,10a-tetrahydropyrrolo[3,4-b][1,4]benzoxazepin-5-one is sourced from PubChem (CID 125418694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).