2-[4-[8-methoxy-3-(trifluoromethyl)benzo[b][1,4]benzoxazepin-6-yl]-2-methylpiperazin-1-yl]sulfonylbenzonitrile

C27H23F3N4O4S — CID 42689828

IUPAC2-[4-[8-methoxy-3-(trifluoromethyl)benzo[b][1,4]benzoxazepin-6-yl]-2-methylpiperazin-1-yl]sulfonylbenzonitrile
SMILESCOc1ccc2c(c1)C(N1CCN(S(=O)(=O)c3ccccc3C#N)C(C)C1)=Nc1cc(C(F)(F)F)ccc1O2
InChIInChI=1S/C27H23F3N4O4S/c1-17-16-33(11-12-34(17)39(35,36)25-6-4-3-5-18(25)15-31)26-21-14-20(37-2)8-10-23(21)38-24-9-7-19(27(28,29)30)13-22(24)32-26/h3-10,13-14,17H,11-12,16H2,1-2H3
InChIKeyZXDCMQCCMNFJKY-UHFFFAOYSA-N
MW556.57 g/mol
LogP5.16
Rot. Bonds3

About 2-[4-[8-methoxy-3-(trifluoromethyl)benzo[b][1,4]benzoxazepin-6-yl]-2-methylpiperazin-1-yl]sulfonylbenzonitrile

2-[4-[8-methoxy-3-(trifluoromethyl)benzo[b][1,4]benzoxazepin-6-yl]-2-methylpiperazin-1-yl]sulfonylbenzonitrile (PubChem CID 42689828) has the molecular formula C27H23F3N4O4S and a molecular weight of 556.57 g/mol. Its IUPAC name is 2-[4-[8-methoxy-3-(trifluoromethyl)benzo[b][1,4]benzoxazepin-6-yl]-2-methylpiperazin-1-yl]sulfonylbenzonitrile.

Molecular Properties

Compound Name2-[4-[8-methoxy-3-(trifluoromethyl)benzo[b][1,4]benzoxazepin-6-yl]-2-methylpiperazin-1-yl]sulfonylbenzonitrile
PubChem CID42689828
Molecular FormulaC27H23F3N4O4S
Molecular Weight556.57 g/mol
Exact Mass556.14
IUPAC Name2-[4-[8-methoxy-3-(trifluoromethyl)benzo[b][1,4]benzoxazepin-6-yl]-2-methylpiperazin-1-yl]sulfonylbenzonitrile
SMILESCOc1ccc2c(c1)C(N1CCN(S(=O)(=O)c3ccccc3C#N)C(C)C1)=Nc1cc(C(F)(F)F)ccc1O2
InChIInChI=1S/C27H23F3N4O4S/c1-17-16-33(11-12-34(17)39(35,36)25-6-4-3-5-18(25)15-31)26-21-14-20(37-2)8-10-23(21)38-24-9-7-19(27(28,29)30)13-22(24)32-26/h3-10,13-14,17H,11-12,16H2,1-2H3
InChIKeyZXDCMQCCMNFJKY-UHFFFAOYSA-N
XLogP5.16
TPSA95.23 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500556.57
LogP ≤ 55.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

2-[4-(9-methoxybenzo[b][1,4]benzoxazepin-6-yl)-2-methylpiperazin-1-yl]sulfonylbenzonitrile
CID 42876000
(3,5-dimethoxyphenyl)-[(2S)-4-[8-methoxy-3-(trifluoromethyl)benzo[b][1,4]benzoxazepin-6-yl]-2-methylpiperazin-1-yl]methanone
CID 98332165
[4-(8-methoxybenzo[b][1,4]benzoxazepin-6-yl)-2-methylpiperazin-1-yl]-[4-(trifluoromethyl)phenyl]methanone
CID 42688607
1-[4-[9-methoxy-3-(trifluoromethyl)benzo[b][1,4]benzoxazepin-6-yl]-2-methylpiperazin-1-yl]-3,3-dimethylbutan-1-one
CID 42688473
N-tert-butyl-4-[9-methoxy-3-(trifluoromethyl)benzo[b][1,4]benzoxazepin-6-yl]-2-methylpiperazine-1-carboxamide
CID 42689336
(2R)-4-[8-methoxy-3-(trifluoromethyl)benzo[b][1,4]benzoxazepin-6-yl]-2-methyl-N-(4-propan-2-ylphenyl)piperazine-1-carboxamide
CID 98433768
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
6-[4-(3-fluorophenyl)sulfonyl-1,4-diazepan-1-yl]-8-methoxy-3-(trifluoromethyl)benzo[b][1,4]benzoxazepine
CID 42876022
1-[(2R)-4-(8-methoxybenzo[b][1,4]benzoxazepin-6-yl)-2-methylpiperazin-1-yl]-3,3-dimethylbutan-1-one
CID 93006479
2-cyclopentyl-1-[4-[8-methoxy-3-(trifluoromethyl)benzo[b][1,4]benzoxazepin-6-yl]piperazin-1-yl]ethanone
CID 42688684
1-[2-methyl-4-[3-(trifluoromethyl)benzo[b][1,4]benzoxazepin-6-yl]piperazin-1-yl]-2-phenoxyethanone
CID 42688227

Frequently Asked Questions

What is the IUPAC name of 2-[4-[8-methoxy-3-(trifluoromethyl)benzo[b][1,4]benzoxazepin-6-yl]-2-methylpiperazin-1-yl]sulfonylbenzonitrile?
The IUPAC name of 2-[4-[8-methoxy-3-(trifluoromethyl)benzo[b][1,4]benzoxazepin-6-yl]-2-methylpiperazin-1-yl]sulfonylbenzonitrile (CID 42689828) is 2-[4-[8-methoxy-3-(trifluoromethyl)benzo[b][1,4]benzoxazepin-6-yl]-2-methylpiperazin-1-yl]sulfonylbenzonitrile.
What is the SMILES notation for 2-[4-[8-methoxy-3-(trifluoromethyl)benzo[b][1,4]benzoxazepin-6-yl]-2-methylpiperazin-1-yl]sulfonylbenzonitrile?
The canonical SMILES for 2-[4-[8-methoxy-3-(trifluoromethyl)benzo[b][1,4]benzoxazepin-6-yl]-2-methylpiperazin-1-yl]sulfonylbenzonitrile is COc1ccc2c(c1)C(N1CCN(S(=O)(=O)c3ccccc3C#N)C(C)C1)=Nc1cc(C(F)(F)F)ccc1O2.
What is the InChIKey of 2-[4-[8-methoxy-3-(trifluoromethyl)benzo[b][1,4]benzoxazepin-6-yl]-2-methylpiperazin-1-yl]sulfonylbenzonitrile?
The InChIKey is ZXDCMQCCMNFJKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H23F3N4O4S/c1-17-16-33(11-12-34(17)39(35,36)25-6-4-3-5-18(25)15-31)26-21-14-20(37-2)8-10-23(21)38-24-9-7-19(27(28,29)30)13-22(24)32-26/h3-10,13-14,17H,11-12,16H2,1-2H3.
What are the key properties of 2-[4-[8-methoxy-3-(trifluoromethyl)benzo[b][1,4]benzoxazepin-6-yl]-2-methylpiperazin-1-yl]sulfonylbenzonitrile?
2-[4-[8-methoxy-3-(trifluoromethyl)benzo[b][1,4]benzoxazepin-6-yl]-2-methylpiperazin-1-yl]sulfonylbenzonitrile has a molecular weight of 556.57 g/mol, XLogP of 5.16, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[8-methoxy-3-(trifluoromethyl)benzo[b][1,4]benzoxazepin-6-yl]-2-methylpiperazin-1-yl]sulfonylbenzonitrile is sourced from PubChem (CID 42689828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).