5-benzyl-3-fluoro-10-piperazin-1-ylbenzo[b][1,4]benzoxazepin-6-one

C24H22FN3O2 — CID 11509620

IUPAC5-benzyl-3-fluoro-10-piperazin-1-ylbenzo[b][1,4]benzoxazepin-6-one
SMILESO=C1c2cccc(N3CCNCC3)c2Oc2ccc(F)cc2N1Cc1ccccc1
InChIInChI=1S/C24H22FN3O2/c25-18-9-10-22-21(15-18)28(16-17-5-2-1-3-6-17)24(29)19-7-4-8-20(23(19)30-22)27-13-11-26-12-14-27/h1-10,15,26H,11-14,16H2
InChIKeyRHOWGJYWPFQVGL-UHFFFAOYSA-N
MW403.46 g/mol
LogP4.19
Rot. Bonds3

About 5-benzyl-3-fluoro-10-piperazin-1-ylbenzo[b][1,4]benzoxazepin-6-one

5-benzyl-3-fluoro-10-piperazin-1-ylbenzo[b][1,4]benzoxazepin-6-one (PubChem CID 11509620) has the molecular formula C24H22FN3O2 and a molecular weight of 403.46 g/mol. Its IUPAC name is 5-benzyl-3-fluoro-10-piperazin-1-ylbenzo[b][1,4]benzoxazepin-6-one.

Molecular Properties

Compound Name5-benzyl-3-fluoro-10-piperazin-1-ylbenzo[b][1,4]benzoxazepin-6-one
PubChem CID11509620
Molecular FormulaC24H22FN3O2
Molecular Weight403.46 g/mol
Exact Mass403.17
IUPAC Name5-benzyl-3-fluoro-10-piperazin-1-ylbenzo[b][1,4]benzoxazepin-6-one
SMILESO=C1c2cccc(N3CCNCC3)c2Oc2ccc(F)cc2N1Cc1ccccc1
InChIInChI=1S/C24H22FN3O2/c25-18-9-10-22-21(15-18)28(16-17-5-2-1-3-6-17)24(29)19-7-4-8-20(23(19)30-22)27-13-11-26-12-14-27/h1-10,15,26H,11-14,16H2
InChIKeyRHOWGJYWPFQVGL-UHFFFAOYSA-N
XLogP4.19
TPSA44.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.46
LogP ≤ 54.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

5-[(3-chlorophenyl)methyl]-1-fluoro-10-piperazin-1-ylbenzo[b][1,4]benzoxazepin-6-one
CID 11711826
5-benzyl-3-fluoro-8-(4-piperazin-1-ylphenyl)-11H-benzo[b][1,4]benzodiazepin-6-one
CID 155338585
(2R)-4-benzyl-2-methyl-8-piperazin-1-yl-1,4-benzoxazin-3-one
CID 10382444
1-[(3-fluorophenyl)methyl]-5-piperazin-1-yl-4H-3,1-benzoxazin-2-one
CID 11256326
4-[(3-chlorophenyl)methyl]-6-fluoro-8-piperazin-1-yl-1,4-benzoxazin-3-one;hydrochloride
CID 141090256
1-[(4-fluorophenyl)methyl]-3-methyl-5-piperazin-1-yl-4H-quinazolin-2-one;hydrochloride
CID 18444456
2-[(4-fluorophenyl)methyl]isoindole-1,3-dione
CID 2774444
10-amino-5H-benzo[b][1,4]benzoxazepin-6-one;10-piperazin-1-yl-5H-benzo[b][1,4]benzoxazepin-6-one
CID 159039158
2-[[3-(4-fluorophenyl)phenyl]methyl]isoindole-1,3-dione
CID 174552693
3-[[(3E)-3-[(4-chlorophenyl)-phenylmethylidene]-6-fluoro-2-oxoindol-1-yl]methyl]benzoic acid
CID 51034207
4-[[4-[(3-fluorophenyl)methyl]-3-oxo-1,4-benzoxazin-2-ylidene]methyl]benzoic acid
CID 3665015
4-benzyl-2-methyl-8-piperazin-1-yl-2,3-dihydro-1,4-benzoxazine
CID 83523743

Frequently Asked Questions

What is the IUPAC name of 5-benzyl-3-fluoro-10-piperazin-1-ylbenzo[b][1,4]benzoxazepin-6-one?
The IUPAC name of 5-benzyl-3-fluoro-10-piperazin-1-ylbenzo[b][1,4]benzoxazepin-6-one (CID 11509620) is 5-benzyl-3-fluoro-10-piperazin-1-ylbenzo[b][1,4]benzoxazepin-6-one.
What is the SMILES notation for 5-benzyl-3-fluoro-10-piperazin-1-ylbenzo[b][1,4]benzoxazepin-6-one?
The canonical SMILES for 5-benzyl-3-fluoro-10-piperazin-1-ylbenzo[b][1,4]benzoxazepin-6-one is O=C1c2cccc(N3CCNCC3)c2Oc2ccc(F)cc2N1Cc1ccccc1.
What is the InChIKey of 5-benzyl-3-fluoro-10-piperazin-1-ylbenzo[b][1,4]benzoxazepin-6-one?
The InChIKey is RHOWGJYWPFQVGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22FN3O2/c25-18-9-10-22-21(15-18)28(16-17-5-2-1-3-6-17)24(29)19-7-4-8-20(23(19)30-22)27-13-11-26-12-14-27/h1-10,15,26H,11-14,16H2.
What are the key properties of 5-benzyl-3-fluoro-10-piperazin-1-ylbenzo[b][1,4]benzoxazepin-6-one?
5-benzyl-3-fluoro-10-piperazin-1-ylbenzo[b][1,4]benzoxazepin-6-one has a molecular weight of 403.46 g/mol, XLogP of 4.19, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-benzyl-3-fluoro-10-piperazin-1-ylbenzo[b][1,4]benzoxazepin-6-one is sourced from PubChem (CID 11509620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).