8-methyl-6-piperazin-1-yl-3-(trifluoromethyl)-11H-benzo[b][1,4]benzodiazepine

C19H19F3N4 — CID 135510926

IUPAC8-methyl-6-piperazin-1-yl-3-(trifluoromethyl)-11H-benzo[b][1,4]benzodiazepine
SMILESCc1ccc2c(c1)C(N1CCNCC1)=Nc1cc(C(F)(F)F)ccc1N2
InChIInChI=1S/C19H19F3N4/c1-12-2-4-15-14(10-12)18(26-8-6-23-7-9-26)25-17-11-13(19(20,21)22)3-5-16(17)24-15/h2-5,10-11,23-24H,6-9H2,1H3
InChIKeyQVZYWBQWHJUKII-UHFFFAOYSA-N
MW360.38 g/mol
LogP4.05
Rot. Bonds

About 8-methyl-6-piperazin-1-yl-3-(trifluoromethyl)-11H-benzo[b][1,4]benzodiazepine

8-methyl-6-piperazin-1-yl-3-(trifluoromethyl)-11H-benzo[b][1,4]benzodiazepine (PubChem CID 135510926) has the molecular formula C19H19F3N4 and a molecular weight of 360.38 g/mol. Its IUPAC name is 8-methyl-6-piperazin-1-yl-3-(trifluoromethyl)-11H-benzo[b][1,4]benzodiazepine.

Molecular Properties

Compound Name8-methyl-6-piperazin-1-yl-3-(trifluoromethyl)-11H-benzo[b][1,4]benzodiazepine
PubChem CID135510926
Molecular FormulaC19H19F3N4
Molecular Weight360.38 g/mol
Exact Mass360.16
IUPAC Name8-methyl-6-piperazin-1-yl-3-(trifluoromethyl)-11H-benzo[b][1,4]benzodiazepine
SMILESCc1ccc2c(c1)C(N1CCNCC1)=Nc1cc(C(F)(F)F)ccc1N2
InChIInChI=1S/C19H19F3N4/c1-12-2-4-15-14(10-12)18(26-8-6-23-7-9-26)25-17-11-13(19(20,21)22)3-5-16(17)24-15/h2-5,10-11,23-24H,6-9H2,1H3
InChIKeyQVZYWBQWHJUKII-UHFFFAOYSA-N
XLogP4.05
TPSA39.66 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.38
LogP ≤ 54.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

6-(1,4-diazepan-1-yl)-8-methyl-11H-benzo[b][1,4]benzodiazepine;ethane;methoxyethane
CID 142859800
3-iodo-6-piperazin-1-yl-11H-benzo[b][1,4]benzodiazepine
CID 135424454
3-chloro-6-piperazin-1-yl-11H-benzo[b][1,4]benzodiazepine
CID 135409468
N-[4-(3-chloro-11H-benzo[b][1,4]benzodiazepin-6-yl)-1-methylpiperazin-1-ium-1-yl]-4-(trifluoromethyl)benzamide
CID 135796614
1-[2-methoxy-4-(trifluoromethyl)phenyl]piperazine;hydrochloride
CID 121225637
1-[4-methyl-2-(trifluoromethyl)phenyl]piperazine
CID 21363835
3-chloro-6-piperazin-1-yl-11H-benzo[b][1,4]benzodiazepin-2-ol
CID 130243534
3-chloro-6-[4-[(4-methylphenyl)methyl]piperazin-1-yl]-11H-benzo[b][1,4]benzodiazepine
CID 136912046
1-[2,4-bis(trifluoromethyl)phenyl]piperazine
CID 86600709
2,2-dimethyl-1-[2-methyl-4-[8-methyl-3-(trifluoromethyl)benzo[b][1,4]benzoxazepin-6-yl]piperazin-1-yl]propan-1-one
CID 42689035
2-methyl-4-piperazin-1-yl-6-(trifluoromethyl)quinoline
CID 121236001
(3,4-dimethoxyphenyl)-[4-[8-methyl-3-(trifluoromethyl)benzo[b][1,4]benzoxazepin-6-yl]piperazin-1-yl]methanone
CID 42689032

Frequently Asked Questions

What is the IUPAC name of 8-methyl-6-piperazin-1-yl-3-(trifluoromethyl)-11H-benzo[b][1,4]benzodiazepine?
The IUPAC name of 8-methyl-6-piperazin-1-yl-3-(trifluoromethyl)-11H-benzo[b][1,4]benzodiazepine (CID 135510926) is 8-methyl-6-piperazin-1-yl-3-(trifluoromethyl)-11H-benzo[b][1,4]benzodiazepine.
What is the SMILES notation for 8-methyl-6-piperazin-1-yl-3-(trifluoromethyl)-11H-benzo[b][1,4]benzodiazepine?
The canonical SMILES for 8-methyl-6-piperazin-1-yl-3-(trifluoromethyl)-11H-benzo[b][1,4]benzodiazepine is Cc1ccc2c(c1)C(N1CCNCC1)=Nc1cc(C(F)(F)F)ccc1N2.
What is the InChIKey of 8-methyl-6-piperazin-1-yl-3-(trifluoromethyl)-11H-benzo[b][1,4]benzodiazepine?
The InChIKey is QVZYWBQWHJUKII-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19F3N4/c1-12-2-4-15-14(10-12)18(26-8-6-23-7-9-26)25-17-11-13(19(20,21)22)3-5-16(17)24-15/h2-5,10-11,23-24H,6-9H2,1H3.
What are the key properties of 8-methyl-6-piperazin-1-yl-3-(trifluoromethyl)-11H-benzo[b][1,4]benzodiazepine?
8-methyl-6-piperazin-1-yl-3-(trifluoromethyl)-11H-benzo[b][1,4]benzodiazepine has a molecular weight of 360.38 g/mol, XLogP of 4.05, 0 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 8-methyl-6-piperazin-1-yl-3-(trifluoromethyl)-11H-benzo[b][1,4]benzodiazepine is sourced from PubChem (CID 135510926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).