1-(11-cyclopropyl-6-piperazin-1-ylbenzo[b][1,4]benzodiazepin-8-yl)ethanone

C22H24N4O — CID 150676943

IUPAC1-(11-cyclopropyl-6-piperazin-1-ylbenzo[b][1,4]benzodiazepin-8-yl)ethanone
SMILESCC(=O)c1ccc2c(c1)C(N1CCNCC1)=Nc1ccccc1N2C1CC1
InChIInChI=1S/C22H24N4O/c1-15(27)16-6-9-20-18(14-16)22(25-12-10-23-11-13-25)24-19-4-2-3-5-21(19)26(20)17-7-8-17/h2-6,9,14,17,23H,7-8,10-13H2,1H3
InChIKeyJHBWLJYIBSIARK-UHFFFAOYSA-N
MW360.46 g/mol
LogP3.49
Rot. Bonds2

About 1-(11-cyclopropyl-6-piperazin-1-ylbenzo[b][1,4]benzodiazepin-8-yl)ethanone

1-(11-cyclopropyl-6-piperazin-1-ylbenzo[b][1,4]benzodiazepin-8-yl)ethanone (PubChem CID 150676943) has the molecular formula C22H24N4O and a molecular weight of 360.46 g/mol. Its IUPAC name is 1-(11-cyclopropyl-6-piperazin-1-ylbenzo[b][1,4]benzodiazepin-8-yl)ethanone.

Molecular Properties

Compound Name1-(11-cyclopropyl-6-piperazin-1-ylbenzo[b][1,4]benzodiazepin-8-yl)ethanone
PubChem CID150676943
Molecular FormulaC22H24N4O
Molecular Weight360.46 g/mol
Exact Mass360.20
IUPAC Name1-(11-cyclopropyl-6-piperazin-1-ylbenzo[b][1,4]benzodiazepin-8-yl)ethanone
SMILESCC(=O)c1ccc2c(c1)C(N1CCNCC1)=Nc1ccccc1N2C1CC1
InChIInChI=1S/C22H24N4O/c1-15(27)16-6-9-20-18(14-16)22(25-12-10-23-11-13-25)24-19-4-2-3-5-21(19)26(20)17-7-8-17/h2-6,9,14,17,23H,7-8,10-13H2,1H3
InChIKeyJHBWLJYIBSIARK-UHFFFAOYSA-N
XLogP3.49
TPSA47.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.46
LogP ≤ 53.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-(11-cyclopropyl-6-piperazin-1-ylbenzo[b][1,4]benzodiazepin-8-yl)ethanone?
The IUPAC name of 1-(11-cyclopropyl-6-piperazin-1-ylbenzo[b][1,4]benzodiazepin-8-yl)ethanone (CID 150676943) is 1-(11-cyclopropyl-6-piperazin-1-ylbenzo[b][1,4]benzodiazepin-8-yl)ethanone.
What is the SMILES notation for 1-(11-cyclopropyl-6-piperazin-1-ylbenzo[b][1,4]benzodiazepin-8-yl)ethanone?
The canonical SMILES for 1-(11-cyclopropyl-6-piperazin-1-ylbenzo[b][1,4]benzodiazepin-8-yl)ethanone is CC(=O)c1ccc2c(c1)C(N1CCNCC1)=Nc1ccccc1N2C1CC1.
What is the InChIKey of 1-(11-cyclopropyl-6-piperazin-1-ylbenzo[b][1,4]benzodiazepin-8-yl)ethanone?
The InChIKey is JHBWLJYIBSIARK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N4O/c1-15(27)16-6-9-20-18(14-16)22(25-12-10-23-11-13-25)24-19-4-2-3-5-21(19)26(20)17-7-8-17/h2-6,9,14,17,23H,7-8,10-13H2,1H3.
What are the key properties of 1-(11-cyclopropyl-6-piperazin-1-ylbenzo[b][1,4]benzodiazepin-8-yl)ethanone?
1-(11-cyclopropyl-6-piperazin-1-ylbenzo[b][1,4]benzodiazepin-8-yl)ethanone has a molecular weight of 360.46 g/mol, XLogP of 3.49, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(11-cyclopropyl-6-piperazin-1-ylbenzo[b][1,4]benzodiazepin-8-yl)ethanone is sourced from PubChem (CID 150676943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).