3,8-difluoro-6-(4-methylpiperazin-1-yl)-10aH-benzo[b][1,4]benzodiazepine

C18H18F2N4 — CID 91826037

IUPAC3,8-difluoro-6-(4-methylpiperazin-1-yl)-10aH-benzo[b][1,4]benzodiazepine
SMILESCN1CCN(C2=C3C=C(F)C=CC3N=c3ccc(F)cc3=N2)CC1
InChIInChI=1S/C18H18F2N4/c1-23-6-8-24(9-7-23)18-14-10-12(19)2-4-15(14)21-16-5-3-13(20)11-17(16)22-18/h2-5,10-11,15H,6-9H2,1H3
InChIKeyJDUCADGBSDMWFT-UHFFFAOYSA-N
MW328.37 g/mol
LogP1.33
Rot. Bonds1

About 3,8-difluoro-6-(4-methylpiperazin-1-yl)-10aH-benzo[b][1,4]benzodiazepine

3,8-difluoro-6-(4-methylpiperazin-1-yl)-10aH-benzo[b][1,4]benzodiazepine (PubChem CID 91826037) has the molecular formula C18H18F2N4 and a molecular weight of 328.37 g/mol. Its IUPAC name is 3,8-difluoro-6-(4-methylpiperazin-1-yl)-10aH-benzo[b][1,4]benzodiazepine.

Molecular Properties

Compound Name3,8-difluoro-6-(4-methylpiperazin-1-yl)-10aH-benzo[b][1,4]benzodiazepine
PubChem CID91826037
Molecular FormulaC18H18F2N4
Molecular Weight328.37 g/mol
Exact Mass328.15
IUPAC Name3,8-difluoro-6-(4-methylpiperazin-1-yl)-10aH-benzo[b][1,4]benzodiazepine
SMILESCN1CCN(C2=C3C=C(F)C=CC3N=c3ccc(F)cc3=N2)CC1
InChIInChI=1S/C18H18F2N4/c1-23-6-8-24(9-7-23)18-14-10-12(19)2-4-15(14)21-16-5-3-13(20)11-17(16)22-18/h2-5,10-11,15H,6-9H2,1H3
InChIKeyJDUCADGBSDMWFT-UHFFFAOYSA-N
XLogP1.33
TPSA31.20 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.37
LogP ≤ 51.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3,8-difluoro-6-(4-methylpiperazin-1-yl)-10aH-benzo[b][1,4]benzodiazepine?
The IUPAC name of 3,8-difluoro-6-(4-methylpiperazin-1-yl)-10aH-benzo[b][1,4]benzodiazepine (CID 91826037) is 3,8-difluoro-6-(4-methylpiperazin-1-yl)-10aH-benzo[b][1,4]benzodiazepine.
What is the SMILES notation for 3,8-difluoro-6-(4-methylpiperazin-1-yl)-10aH-benzo[b][1,4]benzodiazepine?
The canonical SMILES for 3,8-difluoro-6-(4-methylpiperazin-1-yl)-10aH-benzo[b][1,4]benzodiazepine is CN1CCN(C2=C3C=C(F)C=CC3N=c3ccc(F)cc3=N2)CC1.
What is the InChIKey of 3,8-difluoro-6-(4-methylpiperazin-1-yl)-10aH-benzo[b][1,4]benzodiazepine?
The InChIKey is JDUCADGBSDMWFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18F2N4/c1-23-6-8-24(9-7-23)18-14-10-12(19)2-4-15(14)21-16-5-3-13(20)11-17(16)22-18/h2-5,10-11,15H,6-9H2,1H3.
What are the key properties of 3,8-difluoro-6-(4-methylpiperazin-1-yl)-10aH-benzo[b][1,4]benzodiazepine?
3,8-difluoro-6-(4-methylpiperazin-1-yl)-10aH-benzo[b][1,4]benzodiazepine has a molecular weight of 328.37 g/mol, XLogP of 1.33, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,8-difluoro-6-(4-methylpiperazin-1-yl)-10aH-benzo[b][1,4]benzodiazepine is sourced from PubChem (CID 91826037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).