6-(1,4-diazepan-1-yl)-8-methyl-11H-benzo[b][1,4]benzodiazepine;ethane;methoxyethane

C24H36N4O — CID 142859800

IUPAC6-(1,4-diazepan-1-yl)-8-methyl-11H-benzo[b][1,4]benzodiazepine;ethane;methoxyethane
SMILESCC.CCOC.Cc1ccc2c(c1)C(N1CCCNCC1)=Nc1ccccc1N2
InChIInChI=1S/C19H22N4.C3H8O.C2H6/c1-14-7-8-16-15(13-14)19(23-11-4-9-20-10-12-23)22-18-6-3-2-5-17(18)21-16;1-3-4-2;1-2/h2-3,5-8,13,20-21H,4,9-12H2,1H3;3H2,1-2H3;1-2H3
InChIKeyUGDGPFRLKGIUOW-UHFFFAOYSA-N
MW396.58 g/mol
LogP5.10
Rot. Bonds1

About 6-(1,4-diazepan-1-yl)-8-methyl-11H-benzo[b][1,4]benzodiazepine;ethane;methoxyethane

6-(1,4-diazepan-1-yl)-8-methyl-11H-benzo[b][1,4]benzodiazepine;ethane;methoxyethane (PubChem CID 142859800) has the molecular formula C24H36N4O and a molecular weight of 396.58 g/mol. Its IUPAC name is 6-(1,4-diazepan-1-yl)-8-methyl-11H-benzo[b][1,4]benzodiazepine;ethane;methoxyethane.

Molecular Properties

Compound Name6-(1,4-diazepan-1-yl)-8-methyl-11H-benzo[b][1,4]benzodiazepine;ethane;methoxyethane
PubChem CID142859800
Molecular FormulaC24H36N4O
Molecular Weight396.58 g/mol
Exact Mass396.29
IUPAC Name6-(1,4-diazepan-1-yl)-8-methyl-11H-benzo[b][1,4]benzodiazepine;ethane;methoxyethane
SMILESCC.CCOC.Cc1ccc2c(c1)C(N1CCCNCC1)=Nc1ccccc1N2
InChIInChI=1S/C19H22N4.C3H8O.C2H6/c1-14-7-8-16-15(13-14)19(23-11-4-9-20-10-12-23)22-18-6-3-2-5-17(18)21-16;1-3-4-2;1-2/h2-3,5-8,13,20-21H,4,9-12H2,1H3;3H2,1-2H3;1-2H3
InChIKeyUGDGPFRLKGIUOW-UHFFFAOYSA-N
XLogP5.10
TPSA48.89 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500396.58
LogP ≤ 55.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 6-(1,4-diazepan-1-yl)-8-methyl-11H-benzo[b][1,4]benzodiazepine;ethane;methoxyethane with MolForge

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Related Compounds

8-methyl-6-piperazin-1-yl-3-(trifluoromethyl)-11H-benzo[b][1,4]benzodiazepine
CID 135510926
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
9-methyl-6-[(3S)-3-(2-phenylethyl)piperazin-1-yl]-11H-benzo[b][1,4]benzodiazepine
CID 58860620
6-(1,4-diazepan-1-yl)-8-methoxybenzo[b][1,4]benzoxazepine
CID 42688090
6-(1,4-diazepan-1-yl)-8-methoxy-2-methylbenzo[b][1,4]benzoxazepine
CID 42875797
8-chloro-6-[(3S)-3-(2-methoxyethyl)-4-methylpiperazin-1-yl]-11H-benzo[b][1,4]benzodiazepine;dihydrochloride
CID 69210007
phenyl 4-(3-methyl-11H-benzo[b][1,4]benzodiazepin-6-yl)piperazine-1-carboxylate
CID 143453803
3-chloro-6-[4-[(4-methylphenyl)methyl]piperazin-1-yl]-11H-benzo[b][1,4]benzodiazepine
CID 136912046
1-chloro-6-piperazin-1-yl-11H-benzo[b][1,4]benzodiazepine
CID 11426967
3-chloro-6-piperazin-1-yl-11H-benzo[b][1,4]benzodiazepin-2-ol
CID 130243534
3-methoxy-6-(4-methylpiperazin-1-yl)-11H-benzo[b][1,4]benzodiazepine
CID 135686415

Frequently Asked Questions

What is the IUPAC name of 6-(1,4-diazepan-1-yl)-8-methyl-11H-benzo[b][1,4]benzodiazepine;ethane;methoxyethane?
The IUPAC name of 6-(1,4-diazepan-1-yl)-8-methyl-11H-benzo[b][1,4]benzodiazepine;ethane;methoxyethane (CID 142859800) is 6-(1,4-diazepan-1-yl)-8-methyl-11H-benzo[b][1,4]benzodiazepine;ethane;methoxyethane.
What is the SMILES notation for 6-(1,4-diazepan-1-yl)-8-methyl-11H-benzo[b][1,4]benzodiazepine;ethane;methoxyethane?
The canonical SMILES for 6-(1,4-diazepan-1-yl)-8-methyl-11H-benzo[b][1,4]benzodiazepine;ethane;methoxyethane is CC.CCOC.Cc1ccc2c(c1)C(N1CCCNCC1)=Nc1ccccc1N2.
What is the InChIKey of 6-(1,4-diazepan-1-yl)-8-methyl-11H-benzo[b][1,4]benzodiazepine;ethane;methoxyethane?
The InChIKey is UGDGPFRLKGIUOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22N4.C3H8O.C2H6/c1-14-7-8-16-15(13-14)19(23-11-4-9-20-10-12-23)22-18-6-3-2-5-17(18)21-16;1-3-4-2;1-2/h2-3,5-8,13,20-21H,4,9-12H2,1H3;3H2,1-2H3;1-2H3.
What are the key properties of 6-(1,4-diazepan-1-yl)-8-methyl-11H-benzo[b][1,4]benzodiazepine;ethane;methoxyethane?
6-(1,4-diazepan-1-yl)-8-methyl-11H-benzo[b][1,4]benzodiazepine;ethane;methoxyethane has a molecular weight of 396.58 g/mol, XLogP of 5.10, 1 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(1,4-diazepan-1-yl)-8-methyl-11H-benzo[b][1,4]benzodiazepine;ethane;methoxyethane is sourced from PubChem (CID 142859800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).