8-chloro-11-ethyl-3-fluoro-6-(4-methylpiperazin-1-yl)benzo[b][1,4]benzodiazepine

C20H22ClFN4 — CID 91808045

IUPAC8-chloro-11-ethyl-3-fluoro-6-(4-methylpiperazin-1-yl)benzo[b][1,4]benzodiazepine
SMILESCCN1c2ccc(F)cc2N=C(N2CCN(C)CC2)c2cc(Cl)ccc21
InChIInChI=1S/C20H22ClFN4/c1-3-26-18-6-4-14(21)12-16(18)20(25-10-8-24(2)9-11-25)23-17-13-15(22)5-7-19(17)26/h4-7,12-13H,3,8-11H2,1-2H3
InChIKeyNQBRFDSRSGHBBK-UHFFFAOYSA-N
MW372.88 g/mol
LogP4.28
Rot. Bonds1

About 8-chloro-11-ethyl-3-fluoro-6-(4-methylpiperazin-1-yl)benzo[b][1,4]benzodiazepine

8-chloro-11-ethyl-3-fluoro-6-(4-methylpiperazin-1-yl)benzo[b][1,4]benzodiazepine (PubChem CID 91808045) has the molecular formula C20H22ClFN4 and a molecular weight of 372.88 g/mol. Its IUPAC name is 8-chloro-11-ethyl-3-fluoro-6-(4-methylpiperazin-1-yl)benzo[b][1,4]benzodiazepine.

Molecular Properties

Compound Name8-chloro-11-ethyl-3-fluoro-6-(4-methylpiperazin-1-yl)benzo[b][1,4]benzodiazepine
PubChem CID91808045
Molecular FormulaC20H22ClFN4
Molecular Weight372.88 g/mol
Exact Mass372.15
IUPAC Name8-chloro-11-ethyl-3-fluoro-6-(4-methylpiperazin-1-yl)benzo[b][1,4]benzodiazepine
SMILESCCN1c2ccc(F)cc2N=C(N2CCN(C)CC2)c2cc(Cl)ccc21
InChIInChI=1S/C20H22ClFN4/c1-3-26-18-6-4-14(21)12-16(18)20(25-10-8-24(2)9-11-25)23-17-13-15(22)5-7-19(17)26/h4-7,12-13H,3,8-11H2,1-2H3
InChIKeyNQBRFDSRSGHBBK-UHFFFAOYSA-N
XLogP4.28
TPSA22.08 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.88
LogP ≤ 54.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 8-chloro-11-ethyl-3-fluoro-6-(4-methylpiperazin-1-yl)benzo[b][1,4]benzodiazepine?
The IUPAC name of 8-chloro-11-ethyl-3-fluoro-6-(4-methylpiperazin-1-yl)benzo[b][1,4]benzodiazepine (CID 91808045) is 8-chloro-11-ethyl-3-fluoro-6-(4-methylpiperazin-1-yl)benzo[b][1,4]benzodiazepine.
What is the SMILES notation for 8-chloro-11-ethyl-3-fluoro-6-(4-methylpiperazin-1-yl)benzo[b][1,4]benzodiazepine?
The canonical SMILES for 8-chloro-11-ethyl-3-fluoro-6-(4-methylpiperazin-1-yl)benzo[b][1,4]benzodiazepine is CCN1c2ccc(F)cc2N=C(N2CCN(C)CC2)c2cc(Cl)ccc21.
What is the InChIKey of 8-chloro-11-ethyl-3-fluoro-6-(4-methylpiperazin-1-yl)benzo[b][1,4]benzodiazepine?
The InChIKey is NQBRFDSRSGHBBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22ClFN4/c1-3-26-18-6-4-14(21)12-16(18)20(25-10-8-24(2)9-11-25)23-17-13-15(22)5-7-19(17)26/h4-7,12-13H,3,8-11H2,1-2H3.
What are the key properties of 8-chloro-11-ethyl-3-fluoro-6-(4-methylpiperazin-1-yl)benzo[b][1,4]benzodiazepine?
8-chloro-11-ethyl-3-fluoro-6-(4-methylpiperazin-1-yl)benzo[b][1,4]benzodiazepine has a molecular weight of 372.88 g/mol, XLogP of 4.28, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 8-chloro-11-ethyl-3-fluoro-6-(4-methylpiperazin-1-yl)benzo[b][1,4]benzodiazepine is sourced from PubChem (CID 91808045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).