2,8-difluoro-6-(4-methylpiperazin-1-yl)benzo[b][1,4]benzoxazepine

C18H17F2N3O — CID 67474881

IUPAC2,8-difluoro-6-(4-methylpiperazin-1-yl)benzo[b][1,4]benzoxazepine
SMILESCN1CCN(C2=Nc3ccc(F)cc3Oc3ccc(F)cc32)CC1
InChIInChI=1S/C18H17F2N3O/c1-22-6-8-23(9-7-22)18-14-10-12(19)3-5-16(14)24-17-11-13(20)2-4-15(17)21-18/h2-5,10-11H,6-9H2,1H3
InChIKeyYMHXHPGELXOOKB-UHFFFAOYSA-N
MW329.35 g/mol
LogP3.40
Rot. Bonds

About 2,8-difluoro-6-(4-methylpiperazin-1-yl)benzo[b][1,4]benzoxazepine

2,8-difluoro-6-(4-methylpiperazin-1-yl)benzo[b][1,4]benzoxazepine (PubChem CID 67474881) has the molecular formula C18H17F2N3O and a molecular weight of 329.35 g/mol. Its IUPAC name is 2,8-difluoro-6-(4-methylpiperazin-1-yl)benzo[b][1,4]benzoxazepine.

Molecular Properties

Compound Name2,8-difluoro-6-(4-methylpiperazin-1-yl)benzo[b][1,4]benzoxazepine
PubChem CID67474881
Molecular FormulaC18H17F2N3O
Molecular Weight329.35 g/mol
Exact Mass329.13
IUPAC Name2,8-difluoro-6-(4-methylpiperazin-1-yl)benzo[b][1,4]benzoxazepine
SMILESCN1CCN(C2=Nc3ccc(F)cc3Oc3ccc(F)cc32)CC1
InChIInChI=1S/C18H17F2N3O/c1-22-6-8-23(9-7-22)18-14-10-12(19)3-5-16(14)24-17-11-13(20)2-4-15(17)21-18/h2-5,10-11H,6-9H2,1H3
InChIKeyYMHXHPGELXOOKB-UHFFFAOYSA-N
XLogP3.40
TPSA28.07 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.35
LogP ≤ 53.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

8-(18F)fluoro-6-(4-methylpiperazin-1-yl)benzo[b][1,4]benzoxazepine
CID 46846857
1,8-difluoro-6-(4-methylpiperazin-1-yl)benzo[b][1,4]benzoxazepine
CID 67474887
3-[4-(8-fluorobenzo[b][1,4]benzoxazepin-6-yl)piperazin-1-yl]-2,2-dimethylpropanoic acid
CID 11675644
6-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]-8-methoxybenzo[b][1,4]benzoxazepine
CID 42689781
1-[4-(2,8-dimethylbenzo[b][1,4]benzoxazepin-6-yl)piperazin-1-yl]-2-methylpropan-1-one
CID 42689052
(4-fluorophenyl)-[4-(8-methoxy-2-methylbenzo[b][1,4]benzoxazepin-6-yl)-1,4-diazepan-1-yl]methanone
CID 42688816
(3,5-difluorophenyl)-[(2S)-4-(2,8-dimethylbenzo[b][1,4]benzoxazepin-6-yl)-2-methylpiperazin-1-yl]methanone
CID 93006762
8-chloro-6-[4-(trideuteriomethyl)piperazin-1-yl]benzo[b][1,4]benzoxazepin-3-ol
CID 46781819
but-2-enedioic acid;8-methyl-4-(4-methylpiperazin-1-yl)thieno[3,4-b][1,5]benzoxazepine
CID 70600715
[4-(2,8-dimethylbenzo[b][1,4]benzoxazepin-6-yl)piperazin-1-yl]-phenylmethanone
CID 42689049
(2R)-4-(2,8-dimethylbenzo[b][1,4]benzoxazepin-6-yl)-N-(3-fluorophenyl)-2-methylpiperazine-1-carboxamide
CID 93006967
1-[4-(2,8-dimethylbenzo[b][1,4]benzoxazepin-6-yl)piperazin-1-yl]-2-methoxyethanone
CID 42689068

Frequently Asked Questions

What is the IUPAC name of 2,8-difluoro-6-(4-methylpiperazin-1-yl)benzo[b][1,4]benzoxazepine?
The IUPAC name of 2,8-difluoro-6-(4-methylpiperazin-1-yl)benzo[b][1,4]benzoxazepine (CID 67474881) is 2,8-difluoro-6-(4-methylpiperazin-1-yl)benzo[b][1,4]benzoxazepine.
What is the SMILES notation for 2,8-difluoro-6-(4-methylpiperazin-1-yl)benzo[b][1,4]benzoxazepine?
The canonical SMILES for 2,8-difluoro-6-(4-methylpiperazin-1-yl)benzo[b][1,4]benzoxazepine is CN1CCN(C2=Nc3ccc(F)cc3Oc3ccc(F)cc32)CC1.
What is the InChIKey of 2,8-difluoro-6-(4-methylpiperazin-1-yl)benzo[b][1,4]benzoxazepine?
The InChIKey is YMHXHPGELXOOKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17F2N3O/c1-22-6-8-23(9-7-22)18-14-10-12(19)3-5-16(14)24-17-11-13(20)2-4-15(17)21-18/h2-5,10-11H,6-9H2,1H3.
What are the key properties of 2,8-difluoro-6-(4-methylpiperazin-1-yl)benzo[b][1,4]benzoxazepine?
2,8-difluoro-6-(4-methylpiperazin-1-yl)benzo[b][1,4]benzoxazepine has a molecular weight of 329.35 g/mol, XLogP of 3.40, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,8-difluoro-6-(4-methylpiperazin-1-yl)benzo[b][1,4]benzoxazepine is sourced from PubChem (CID 67474881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).