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

C25H27F2N3O3 — CID 163073950

IUPAC2-(1-acetylpiperidin-4-yl)-8-(2,4-difluorophenyl)-4-methyl-1,3,3a,10a-tetrahydropyrrolo[3,4-b][1,4]benzoxazepin-5-one
SMILESCC(=O)N1CCC(N2CC3Oc4cc(-c5ccc(F)cc5F)ccc4C(=O)N(C)C3C2)CC1
InChIInChI=1S/C25H27F2N3O3/c1-15(31)29-9-7-18(8-10-29)30-13-22-24(14-30)33-23-11-16(3-5-20(23)25(32)28(22)2)19-6-4-17(26)12-21(19)27/h3-6,11-12,18,22,24H,7-10,13-14H2,1-2H3
InChIKeyVBULIMMGPUOOBQ-UHFFFAOYSA-N
MW455.51 g/mol
LogP3.16
Rot. Bonds2

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

2-(1-acetylpiperidin-4-yl)-8-(2,4-difluorophenyl)-4-methyl-1,3,3a,10a-tetrahydropyrrolo[3,4-b][1,4]benzoxazepin-5-one (PubChem CID 163073950) has the molecular formula C25H27F2N3O3 and a molecular weight of 455.51 g/mol. Its IUPAC name is 2-(1-acetylpiperidin-4-yl)-8-(2,4-difluorophenyl)-4-methyl-1,3,3a,10a-tetrahydropyrrolo[3,4-b][1,4]benzoxazepin-5-one.

Molecular Properties

Compound Name2-(1-acetylpiperidin-4-yl)-8-(2,4-difluorophenyl)-4-methyl-1,3,3a,10a-tetrahydropyrrolo[3,4-b][1,4]benzoxazepin-5-one
PubChem CID163073950
Molecular FormulaC25H27F2N3O3
Molecular Weight455.51 g/mol
Exact Mass455.20
IUPAC Name2-(1-acetylpiperidin-4-yl)-8-(2,4-difluorophenyl)-4-methyl-1,3,3a,10a-tetrahydropyrrolo[3,4-b][1,4]benzoxazepin-5-one
SMILESCC(=O)N1CCC(N2CC3Oc4cc(-c5ccc(F)cc5F)ccc4C(=O)N(C)C3C2)CC1
InChIInChI=1S/C25H27F2N3O3/c1-15(31)29-9-7-18(8-10-29)30-13-22-24(14-30)33-23-11-16(3-5-20(23)25(32)28(22)2)19-6-4-17(26)12-21(19)27/h3-6,11-12,18,22,24H,7-10,13-14H2,1-2H3
InChIKeyVBULIMMGPUOOBQ-UHFFFAOYSA-N
XLogP3.16
TPSA53.09 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.51
LogP ≤ 53.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 2-(1-acetylpiperidin-4-yl)-8-(2,4-difluorophenyl)-4-methyl-1,3,3a,10a-tetrahydropyrrolo[3,4-b][1,4]benzoxazepin-5-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-(1-acetylpiperidin-4-yl)-8-(2,4-difluorophenyl)-4-methyl-1,3,3a,10a-tetrahydropyrrolo[3,4-b][1,4]benzoxazepin-5-one?
The IUPAC name of 2-(1-acetylpiperidin-4-yl)-8-(2,4-difluorophenyl)-4-methyl-1,3,3a,10a-tetrahydropyrrolo[3,4-b][1,4]benzoxazepin-5-one (CID 163073950) is 2-(1-acetylpiperidin-4-yl)-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-(1-acetylpiperidin-4-yl)-8-(2,4-difluorophenyl)-4-methyl-1,3,3a,10a-tetrahydropyrrolo[3,4-b][1,4]benzoxazepin-5-one?
The canonical SMILES for 2-(1-acetylpiperidin-4-yl)-8-(2,4-difluorophenyl)-4-methyl-1,3,3a,10a-tetrahydropyrrolo[3,4-b][1,4]benzoxazepin-5-one is CC(=O)N1CCC(N2CC3Oc4cc(-c5ccc(F)cc5F)ccc4C(=O)N(C)C3C2)CC1.
What is the InChIKey of 2-(1-acetylpiperidin-4-yl)-8-(2,4-difluorophenyl)-4-methyl-1,3,3a,10a-tetrahydropyrrolo[3,4-b][1,4]benzoxazepin-5-one?
The InChIKey is VBULIMMGPUOOBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27F2N3O3/c1-15(31)29-9-7-18(8-10-29)30-13-22-24(14-30)33-23-11-16(3-5-20(23)25(32)28(22)2)19-6-4-17(26)12-21(19)27/h3-6,11-12,18,22,24H,7-10,13-14H2,1-2H3.
What are the key properties of 2-(1-acetylpiperidin-4-yl)-8-(2,4-difluorophenyl)-4-methyl-1,3,3a,10a-tetrahydropyrrolo[3,4-b][1,4]benzoxazepin-5-one?
2-(1-acetylpiperidin-4-yl)-8-(2,4-difluorophenyl)-4-methyl-1,3,3a,10a-tetrahydropyrrolo[3,4-b][1,4]benzoxazepin-5-one has a molecular weight of 455.51 g/mol, XLogP of 3.16, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-acetylpiperidin-4-yl)-8-(2,4-difluorophenyl)-4-methyl-1,3,3a,10a-tetrahydropyrrolo[3,4-b][1,4]benzoxazepin-5-one is sourced from PubChem (CID 163073950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).