6-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]-8-methoxybenzo[b][1,4]benzoxazepine

C24H22FN3O4S — CID 42689781

IUPAC6-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]-8-methoxybenzo[b][1,4]benzoxazepine
SMILESCOc1ccc2c(c1)C(N1CCN(S(=O)(=O)c3ccc(F)cc3)CC1)=Nc1ccccc1O2
InChIInChI=1S/C24H22FN3O4S/c1-31-18-8-11-22-20(16-18)24(26-21-4-2-3-5-23(21)32-22)27-12-14-28(15-13-27)33(29,30)19-9-6-17(25)7-10-19/h2-11,16H,12-15H2,1H3
InChIKeyYQSKSFVGPZLDBA-UHFFFAOYSA-N
MW467.52 g/mol
LogP4.02
Rot. Bonds3

About 6-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]-8-methoxybenzo[b][1,4]benzoxazepine

6-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]-8-methoxybenzo[b][1,4]benzoxazepine (PubChem CID 42689781) has the molecular formula C24H22FN3O4S and a molecular weight of 467.52 g/mol. Its IUPAC name is 6-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]-8-methoxybenzo[b][1,4]benzoxazepine.

Molecular Properties

Compound Name6-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]-8-methoxybenzo[b][1,4]benzoxazepine
PubChem CID42689781
Molecular FormulaC24H22FN3O4S
Molecular Weight467.52 g/mol
Exact Mass467.13
IUPAC Name6-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]-8-methoxybenzo[b][1,4]benzoxazepine
SMILESCOc1ccc2c(c1)C(N1CCN(S(=O)(=O)c3ccc(F)cc3)CC1)=Nc1ccccc1O2
InChIInChI=1S/C24H22FN3O4S/c1-31-18-8-11-22-20(16-18)24(26-21-4-2-3-5-23(21)32-22)27-12-14-28(15-13-27)33(29,30)19-9-6-17(25)7-10-19/h2-11,16H,12-15H2,1H3
InChIKeyYQSKSFVGPZLDBA-UHFFFAOYSA-N
XLogP4.02
TPSA71.44 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.52
LogP ≤ 54.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

6-[4-(3-fluorophenyl)sulfonyl-1,4-diazepan-1-yl]-8-methoxy-3-(trifluoromethyl)benzo[b][1,4]benzoxazepine
CID 42876022
10-methoxy-6-[4-(4-methoxyphenyl)sulfonyl-1,4-diazepan-1-yl]benzo[b][1,4]benzoxazepine
CID 42689884
6-(1,4-diazepan-1-yl)-8-methoxybenzo[b][1,4]benzoxazepine
CID 42688090
cyclopropyl-[4-(8-methoxybenzo[b][1,4]benzoxazepin-6-yl)piperazin-1-yl]methanone
CID 42688563
6-[4-(4-methoxyphenyl)sulfonyl-3-methylpiperazin-1-yl]-8-methylbenzo[b][1,4]benzoxazepine
CID 42689906
6-[(3S)-4-(4-methoxyphenyl)sulfonyl-3-methylpiperazin-1-yl]-8-methylbenzo[b][1,4]benzoxazepine
CID 93007060
(2,6-difluorophenyl)-[4-(8-methoxybenzo[b][1,4]benzoxazepin-6-yl)-1,4-diazepan-1-yl]methanone
CID 42688650
8-(18F)fluoro-6-(4-methylpiperazin-1-yl)benzo[b][1,4]benzoxazepine
CID 46846857
(2-chlorophenyl)-[4-(8-methoxybenzo[b][1,4]benzoxazepin-6-yl)-1,4-diazepan-1-yl]methanone
CID 42688622
N-(4-fluorophenyl)-4-(9-methoxybenzo[b][1,4]benzoxazepin-6-yl)piperazine-1-carboxamide
CID 42689300
(3-chlorophenyl)-[4-(8-methoxybenzo[b][1,4]benzoxazepin-6-yl)piperazin-1-yl]methanone
CID 42688577
6-[(3S)-4-(4-chlorophenyl)sulfonyl-3-methylpiperazin-1-yl]-9-methoxybenzo[b][1,4]benzoxazepine
CID 93006996

Frequently Asked Questions

What is the IUPAC name of 6-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]-8-methoxybenzo[b][1,4]benzoxazepine?
The IUPAC name of 6-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]-8-methoxybenzo[b][1,4]benzoxazepine (CID 42689781) is 6-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]-8-methoxybenzo[b][1,4]benzoxazepine.
What is the SMILES notation for 6-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]-8-methoxybenzo[b][1,4]benzoxazepine?
The canonical SMILES for 6-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]-8-methoxybenzo[b][1,4]benzoxazepine is COc1ccc2c(c1)C(N1CCN(S(=O)(=O)c3ccc(F)cc3)CC1)=Nc1ccccc1O2.
What is the InChIKey of 6-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]-8-methoxybenzo[b][1,4]benzoxazepine?
The InChIKey is YQSKSFVGPZLDBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22FN3O4S/c1-31-18-8-11-22-20(16-18)24(26-21-4-2-3-5-23(21)32-22)27-12-14-28(15-13-27)33(29,30)19-9-6-17(25)7-10-19/h2-11,16H,12-15H2,1H3.
What are the key properties of 6-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]-8-methoxybenzo[b][1,4]benzoxazepine?
6-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]-8-methoxybenzo[b][1,4]benzoxazepine has a molecular weight of 467.52 g/mol, XLogP of 4.02, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]-8-methoxybenzo[b][1,4]benzoxazepine is sourced from PubChem (CID 42689781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).