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

C22H21N3O3 — CID 162799842

IUPAC4-methyl-2-[(3-phenyl-1,2-oxazol-5-yl)methyl]-1,3,3a,10a-tetrahydropyrrolo[3,4-b][1,4]benzoxazepin-5-one
SMILESCN1C(=O)c2ccccc2OC2CN(Cc3cc(-c4ccccc4)no3)CC21
InChIInChI=1S/C22H21N3O3/c1-24-19-13-25(12-16-11-18(23-28-16)15-7-3-2-4-8-15)14-21(19)27-20-10-6-5-9-17(20)22(24)26/h2-11,19,21H,12-14H2,1H3
InChIKeyQQNVSHQFTJZWSW-UHFFFAOYSA-N
MW375.43 g/mol
LogP3.06
Rot. Bonds3

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

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 162799842) has the molecular formula C22H21N3O3 and a molecular weight of 375.43 g/mol. Its IUPAC name is 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 Name4-methyl-2-[(3-phenyl-1,2-oxazol-5-yl)methyl]-1,3,3a,10a-tetrahydropyrrolo[3,4-b][1,4]benzoxazepin-5-one
PubChem CID162799842
Molecular FormulaC22H21N3O3
Molecular Weight375.43 g/mol
Exact Mass375.16
IUPAC Name4-methyl-2-[(3-phenyl-1,2-oxazol-5-yl)methyl]-1,3,3a,10a-tetrahydropyrrolo[3,4-b][1,4]benzoxazepin-5-one
SMILESCN1C(=O)c2ccccc2OC2CN(Cc3cc(-c4ccccc4)no3)CC21
InChIInChI=1S/C22H21N3O3/c1-24-19-13-25(12-16-11-18(23-28-16)15-7-3-2-4-8-15)14-21(19)27-20-10-6-5-9-17(20)22(24)26/h2-11,19,21H,12-14H2,1H3
InChIKeyQQNVSHQFTJZWSW-UHFFFAOYSA-N
XLogP3.06
TPSA58.81 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.43
LogP ≤ 53.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 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 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 162799842) is 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 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 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 CN1C(=O)c2ccccc2OC2CN(Cc3cc(-c4ccccc4)no3)CC21.
What is the InChIKey of 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 QQNVSHQFTJZWSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21N3O3/c1-24-19-13-25(12-16-11-18(23-28-16)15-7-3-2-4-8-15)14-21(19)27-20-10-6-5-9-17(20)22(24)26/h2-11,19,21H,12-14H2,1H3.
What are the key properties of 4-methyl-2-[(3-phenyl-1,2-oxazol-5-yl)methyl]-1,3,3a,10a-tetrahydropyrrolo[3,4-b][1,4]benzoxazepin-5-one?
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 375.43 g/mol, XLogP of 3.06, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 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 162799842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).