2-benzyl-8-(2,4-difluorophenyl)-4-methyl-1,3,3a,10a-tetrahydropyrrolo[3,4-b][1,4]benzoxazepin-5-one

C25H22F2N2O2 — CID 162799315

IUPAC2-benzyl-8-(2,4-difluorophenyl)-4-methyl-1,3,3a,10a-tetrahydropyrrolo[3,4-b][1,4]benzoxazepin-5-one
SMILESCN1C(=O)c2ccc(-c3ccc(F)cc3F)cc2OC2CN(Cc3ccccc3)CC21
InChIInChI=1S/C25H22F2N2O2/c1-28-22-14-29(13-16-5-3-2-4-6-16)15-24(22)31-23-11-17(7-9-20(23)25(28)30)19-10-8-18(26)12-21(19)27/h2-12,22,24H,13-15H2,1H3
InChIKeyPCYFZEUNANDUKK-UHFFFAOYSA-N
MW420.46 g/mol
LogP4.35
Rot. Bonds3

About 2-benzyl-8-(2,4-difluorophenyl)-4-methyl-1,3,3a,10a-tetrahydropyrrolo[3,4-b][1,4]benzoxazepin-5-one

2-benzyl-8-(2,4-difluorophenyl)-4-methyl-1,3,3a,10a-tetrahydropyrrolo[3,4-b][1,4]benzoxazepin-5-one (PubChem CID 162799315) has the molecular formula C25H22F2N2O2 and a molecular weight of 420.46 g/mol. Its IUPAC name is 2-benzyl-8-(2,4-difluorophenyl)-4-methyl-1,3,3a,10a-tetrahydropyrrolo[3,4-b][1,4]benzoxazepin-5-one.

Molecular Properties

Compound Name2-benzyl-8-(2,4-difluorophenyl)-4-methyl-1,3,3a,10a-tetrahydropyrrolo[3,4-b][1,4]benzoxazepin-5-one
PubChem CID162799315
Molecular FormulaC25H22F2N2O2
Molecular Weight420.46 g/mol
Exact Mass420.16
IUPAC Name2-benzyl-8-(2,4-difluorophenyl)-4-methyl-1,3,3a,10a-tetrahydropyrrolo[3,4-b][1,4]benzoxazepin-5-one
SMILESCN1C(=O)c2ccc(-c3ccc(F)cc3F)cc2OC2CN(Cc3ccccc3)CC21
InChIInChI=1S/C25H22F2N2O2/c1-28-22-14-29(13-16-5-3-2-4-6-16)15-24(22)31-23-11-17(7-9-20(23)25(28)30)19-10-8-18(26)12-21(19)27/h2-12,22,24H,13-15H2,1H3
InChIKeyPCYFZEUNANDUKK-UHFFFAOYSA-N
XLogP4.35
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.46
LogP ≤ 54.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-benzyl-8-(2,4-difluorophenyl)-4-methyl-1,3,3a,10a-tetrahydropyrrolo[3,4-b][1,4]benzoxazepin-5-one?
The IUPAC name of 2-benzyl-8-(2,4-difluorophenyl)-4-methyl-1,3,3a,10a-tetrahydropyrrolo[3,4-b][1,4]benzoxazepin-5-one (CID 162799315) is 2-benzyl-8-(2,4-difluorophenyl)-4-methyl-1,3,3a,10a-tetrahydropyrrolo[3,4-b][1,4]benzoxazepin-5-one.
What is the SMILES notation for 2-benzyl-8-(2,4-difluorophenyl)-4-methyl-1,3,3a,10a-tetrahydropyrrolo[3,4-b][1,4]benzoxazepin-5-one?
The canonical SMILES for 2-benzyl-8-(2,4-difluorophenyl)-4-methyl-1,3,3a,10a-tetrahydropyrrolo[3,4-b][1,4]benzoxazepin-5-one is CN1C(=O)c2ccc(-c3ccc(F)cc3F)cc2OC2CN(Cc3ccccc3)CC21.
What is the InChIKey of 2-benzyl-8-(2,4-difluorophenyl)-4-methyl-1,3,3a,10a-tetrahydropyrrolo[3,4-b][1,4]benzoxazepin-5-one?
The InChIKey is PCYFZEUNANDUKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22F2N2O2/c1-28-22-14-29(13-16-5-3-2-4-6-16)15-24(22)31-23-11-17(7-9-20(23)25(28)30)19-10-8-18(26)12-21(19)27/h2-12,22,24H,13-15H2,1H3.
What are the key properties of 2-benzyl-8-(2,4-difluorophenyl)-4-methyl-1,3,3a,10a-tetrahydropyrrolo[3,4-b][1,4]benzoxazepin-5-one?
2-benzyl-8-(2,4-difluorophenyl)-4-methyl-1,3,3a,10a-tetrahydropyrrolo[3,4-b][1,4]benzoxazepin-5-one has a molecular weight of 420.46 g/mol, XLogP of 4.35, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzyl-8-(2,4-difluorophenyl)-4-methyl-1,3,3a,10a-tetrahydropyrrolo[3,4-b][1,4]benzoxazepin-5-one is sourced from PubChem (CID 162799315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).