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

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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).