3-methoxy-6-(4-methylpiperazin-1-yl)-11H-benzo[b][1,4]benzodiazepine

C19H22N4O — CID 135686415

IUPAC3-methoxy-6-(4-methylpiperazin-1-yl)-11H-benzo[b][1,4]benzodiazepine
SMILESCOc1ccc2c(c1)N=C(N1CCN(C)CC1)c1ccccc1N2
InChIInChI=1S/C19H22N4O/c1-22-9-11-23(12-10-22)19-15-5-3-4-6-16(15)20-17-8-7-14(24-2)13-18(17)21-19/h3-8,13,20H,9-12H2,1-2H3
InChIKeyVTMVQXBSLJXPIT-UHFFFAOYSA-N
MW322.41 g/mol
LogP3.08
Rot. Bonds1

About 3-methoxy-6-(4-methylpiperazin-1-yl)-11H-benzo[b][1,4]benzodiazepine

3-methoxy-6-(4-methylpiperazin-1-yl)-11H-benzo[b][1,4]benzodiazepine (PubChem CID 135686415) has the molecular formula C19H22N4O and a molecular weight of 322.41 g/mol. Its IUPAC name is 3-methoxy-6-(4-methylpiperazin-1-yl)-11H-benzo[b][1,4]benzodiazepine.

Molecular Properties

Compound Name3-methoxy-6-(4-methylpiperazin-1-yl)-11H-benzo[b][1,4]benzodiazepine
PubChem CID135686415
Molecular FormulaC19H22N4O
Molecular Weight322.41 g/mol
Exact Mass322.18
IUPAC Name3-methoxy-6-(4-methylpiperazin-1-yl)-11H-benzo[b][1,4]benzodiazepine
SMILESCOc1ccc2c(c1)N=C(N1CCN(C)CC1)c1ccccc1N2
InChIInChI=1S/C19H22N4O/c1-22-9-11-23(12-10-22)19-15-5-3-4-6-16(15)20-17-8-7-14(24-2)13-18(17)21-19/h3-8,13,20H,9-12H2,1-2H3
InChIKeyVTMVQXBSLJXPIT-UHFFFAOYSA-N
XLogP3.08
TPSA40.10 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.41
LogP ≤ 53.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

3-chloro-6-[4-[3-(4-methoxyphenoxy)propyl]piperazin-1-yl]-11H-benzo[b][1,4]benzodiazepine
CID 135883339
3-chloro-6-[4-[3-(4-chlorophenoxy)propyl]piperazin-1-yl]-11H-benzo[b][1,4]benzodiazepine
CID 135869911
phenyl 4-(3-methyl-11H-benzo[b][1,4]benzodiazepin-6-yl)piperazine-1-carboxylate
CID 143453803
4-(4-methylpiperazin-1-yl)-1,10-dihydropyrazolo[5,4-b][1,5]benzodiazepine
CID 142650246
3-chloro-6-[4-(3-phenoxypropyl)piperazin-1-yl]-11H-benzo[b][1,4]benzodiazepine;hydrochloride
CID 135960084
3-chloro-6-piperazin-1-yl-11H-benzo[b][1,4]benzodiazepine
CID 135409468
3-iodo-6-piperazin-1-yl-11H-benzo[b][1,4]benzodiazepine
CID 135424454
6-[4-[3-(4-bromophenoxy)propyl]piperazin-1-yl]-3-chloro-11H-benzo[b][1,4]benzodiazepine;hydrochloride
CID 135883329
3-chloro-6-[4-(3-phenylpropyl)piperazin-1-yl]-11H-benzo[b][1,4]benzodiazepine
CID 135470431
3-chloro-6-[4-[(4-methylphenyl)methyl]piperazin-1-yl]-11H-benzo[b][1,4]benzodiazepine
CID 136912046
3-chloro-6-(4-methyl-4-sulfanylpiperazin-4-ium-1-yl)-11H-benzo[b][1,4]benzodiazepine
CID 137072171
2-methyl-4-(4-methylpiperazin-1-yl)-10H-thieno[2,3-b][1,5]benzodiazepine;hydroiodide
CID 173063339

Frequently Asked Questions

What is the IUPAC name of 3-methoxy-6-(4-methylpiperazin-1-yl)-11H-benzo[b][1,4]benzodiazepine?
The IUPAC name of 3-methoxy-6-(4-methylpiperazin-1-yl)-11H-benzo[b][1,4]benzodiazepine (CID 135686415) is 3-methoxy-6-(4-methylpiperazin-1-yl)-11H-benzo[b][1,4]benzodiazepine.
What is the SMILES notation for 3-methoxy-6-(4-methylpiperazin-1-yl)-11H-benzo[b][1,4]benzodiazepine?
The canonical SMILES for 3-methoxy-6-(4-methylpiperazin-1-yl)-11H-benzo[b][1,4]benzodiazepine is COc1ccc2c(c1)N=C(N1CCN(C)CC1)c1ccccc1N2.
What is the InChIKey of 3-methoxy-6-(4-methylpiperazin-1-yl)-11H-benzo[b][1,4]benzodiazepine?
The InChIKey is VTMVQXBSLJXPIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22N4O/c1-22-9-11-23(12-10-22)19-15-5-3-4-6-16(15)20-17-8-7-14(24-2)13-18(17)21-19/h3-8,13,20H,9-12H2,1-2H3.
What are the key properties of 3-methoxy-6-(4-methylpiperazin-1-yl)-11H-benzo[b][1,4]benzodiazepine?
3-methoxy-6-(4-methylpiperazin-1-yl)-11H-benzo[b][1,4]benzodiazepine has a molecular weight of 322.41 g/mol, XLogP of 3.08, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methoxy-6-(4-methylpiperazin-1-yl)-11H-benzo[b][1,4]benzodiazepine is sourced from PubChem (CID 135686415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).