3-fluoro-10-piperazin-1-yl-5-[[3-(trifluoromethyl)phenyl]methyl]benzo[b][1,4]benzoxazepin-6-one

C25H21F4N3O2 — CID 11569025

IUPAC3-fluoro-10-piperazin-1-yl-5-[[3-(trifluoromethyl)phenyl]methyl]benzo[b][1,4]benzoxazepin-6-one
SMILESO=C1c2cccc(N3CCNCC3)c2Oc2ccc(F)cc2N1Cc1cccc(C(F)(F)F)c1
InChIInChI=1S/C25H21F4N3O2/c26-18-7-8-22-21(14-18)32(15-16-3-1-4-17(13-16)25(27,28)29)24(33)19-5-2-6-20(23(19)34-22)31-11-9-30-10-12-31/h1-8,13-14,30H,9-12,15H2
InChIKeyUKUSBCHEZDGDHS-UHFFFAOYSA-N
MW471.45 g/mol
LogP5.21
Rot. Bonds3

About 3-fluoro-10-piperazin-1-yl-5-[[3-(trifluoromethyl)phenyl]methyl]benzo[b][1,4]benzoxazepin-6-one

3-fluoro-10-piperazin-1-yl-5-[[3-(trifluoromethyl)phenyl]methyl]benzo[b][1,4]benzoxazepin-6-one (PubChem CID 11569025) has the molecular formula C25H21F4N3O2 and a molecular weight of 471.45 g/mol. Its IUPAC name is 3-fluoro-10-piperazin-1-yl-5-[[3-(trifluoromethyl)phenyl]methyl]benzo[b][1,4]benzoxazepin-6-one.

Molecular Properties

Compound Name3-fluoro-10-piperazin-1-yl-5-[[3-(trifluoromethyl)phenyl]methyl]benzo[b][1,4]benzoxazepin-6-one
PubChem CID11569025
Molecular FormulaC25H21F4N3O2
Molecular Weight471.45 g/mol
Exact Mass471.16
IUPAC Name3-fluoro-10-piperazin-1-yl-5-[[3-(trifluoromethyl)phenyl]methyl]benzo[b][1,4]benzoxazepin-6-one
SMILESO=C1c2cccc(N3CCNCC3)c2Oc2ccc(F)cc2N1Cc1cccc(C(F)(F)F)c1
InChIInChI=1S/C25H21F4N3O2/c26-18-7-8-22-21(14-18)32(15-16-3-1-4-17(13-16)25(27,28)29)24(33)19-5-2-6-20(23(19)34-22)31-11-9-30-10-12-31/h1-8,13-14,30H,9-12,15H2
InChIKeyUKUSBCHEZDGDHS-UHFFFAOYSA-N
XLogP5.21
TPSA44.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500471.45
LogP ≤ 55.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 3-fluoro-10-piperazin-1-yl-5-[[3-(trifluoromethyl)phenyl]methyl]benzo[b][1,4]benzoxazepin-6-one with MolForge

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

Launch Full Analysis

Related Compounds

Upidosin
CID 148842
4-fluoro-N-(2-(4-(2-methoxyphenyl)piperazin-1-yl)ethyl)benzamide
CID 13318472
2-Amino-10-methyl-dibenz(b,f)(1,4)oxazepin-11-(10H)-one
CID 453925
2-amino-10-ethyldibenzo[b,f][1,4]oxazepin-11(10H)-one
CID 453926
3-methyl-4-oxo-2-phenyl-N-[3-[4-(2-propan-2-yloxyphenyl)piperazin-1-yl]propyl]chromene-8-carboxamide
CID 19972363
2-Amino-7-methyl-10-propyl-dibenz(b,f)(1,4)oxazepin-11-(10H)-one
CID 453934
2-Amino-10-ethyl-8-methyl-dibenz(b,f)(1,4)oxazepin-11-(10H)-one
CID 453935
2-Amino-10-ethyl-9-methyl-dibenz(b,f)(1,4)oxazepin-11-(10H)-one
CID 453938
2-Amino-9-methyl-10-propyl-dibenz(b,f)(1,4)oxazepin-11-(10H)-one
CID 453939
2-Amino-6,8-dimethyl-10-propyl-dibenz(b,f)(1,4)oxazepin-11-(10H)-one
CID 453942
2-Amino-7,9,10-trimethyl-dibenz(b,f)(1,4)oxazepin-11-(10H)-one
CID 453943
2-Amino-7,9,-dimethyl-10-ethyl-dibenz(b,f)(1,4)oxazepin-11-(10H)-one
CID 453944

Frequently Asked Questions

What is the IUPAC name of 3-fluoro-10-piperazin-1-yl-5-[[3-(trifluoromethyl)phenyl]methyl]benzo[b][1,4]benzoxazepin-6-one?
The IUPAC name of 3-fluoro-10-piperazin-1-yl-5-[[3-(trifluoromethyl)phenyl]methyl]benzo[b][1,4]benzoxazepin-6-one (CID 11569025) is 3-fluoro-10-piperazin-1-yl-5-[[3-(trifluoromethyl)phenyl]methyl]benzo[b][1,4]benzoxazepin-6-one.
What is the SMILES notation for 3-fluoro-10-piperazin-1-yl-5-[[3-(trifluoromethyl)phenyl]methyl]benzo[b][1,4]benzoxazepin-6-one?
The canonical SMILES for 3-fluoro-10-piperazin-1-yl-5-[[3-(trifluoromethyl)phenyl]methyl]benzo[b][1,4]benzoxazepin-6-one is O=C1c2cccc(N3CCNCC3)c2Oc2ccc(F)cc2N1Cc1cccc(C(F)(F)F)c1.
What is the InChIKey of 3-fluoro-10-piperazin-1-yl-5-[[3-(trifluoromethyl)phenyl]methyl]benzo[b][1,4]benzoxazepin-6-one?
The InChIKey is UKUSBCHEZDGDHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21F4N3O2/c26-18-7-8-22-21(14-18)32(15-16-3-1-4-17(13-16)25(27,28)29)24(33)19-5-2-6-20(23(19)34-22)31-11-9-30-10-12-31/h1-8,13-14,30H,9-12,15H2.
What are the key properties of 3-fluoro-10-piperazin-1-yl-5-[[3-(trifluoromethyl)phenyl]methyl]benzo[b][1,4]benzoxazepin-6-one?
3-fluoro-10-piperazin-1-yl-5-[[3-(trifluoromethyl)phenyl]methyl]benzo[b][1,4]benzoxazepin-6-one has a molecular weight of 471.45 g/mol, XLogP of 5.21, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-10-piperazin-1-yl-5-[[3-(trifluoromethyl)phenyl]methyl]benzo[b][1,4]benzoxazepin-6-one is sourced from PubChem (CID 11569025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).