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

C19H20ClFN4 — CID 122187536

IUPAC8-chloro-3-fluoro-11-methyl-6-(4-methylpiperazin-1-yl)benzo[b][1,4]benzodiazepine
SMILESCN1CCN(C2=Nc3cc(F)ccc3N(C)c3ccc(Cl)cc32)CC1
InChIInChI=1S/C19H20ClFN4/c1-23-7-9-25(10-8-23)19-15-11-13(20)3-5-17(15)24(2)18-6-4-14(21)12-16(18)22-19/h3-6,11-12H,7-10H2,1-2H3
InChIKeyDGBFDSJYMVTWOH-UHFFFAOYSA-N
MW358.85 g/mol
LogP3.89
Rot. Bonds

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

8-chloro-3-fluoro-11-methyl-6-(4-methylpiperazin-1-yl)benzo[b][1,4]benzodiazepine (PubChem CID 122187536) has the molecular formula C19H20ClFN4 and a molecular weight of 358.85 g/mol. Its IUPAC name is 8-chloro-3-fluoro-11-methyl-6-(4-methylpiperazin-1-yl)benzo[b][1,4]benzodiazepine.

Molecular Properties

Compound Name8-chloro-3-fluoro-11-methyl-6-(4-methylpiperazin-1-yl)benzo[b][1,4]benzodiazepine
PubChem CID122187536
Molecular FormulaC19H20ClFN4
Molecular Weight358.85 g/mol
Exact Mass358.14
IUPAC Name8-chloro-3-fluoro-11-methyl-6-(4-methylpiperazin-1-yl)benzo[b][1,4]benzodiazepine
SMILESCN1CCN(C2=Nc3cc(F)ccc3N(C)c3ccc(Cl)cc32)CC1
InChIInChI=1S/C19H20ClFN4/c1-23-7-9-25(10-8-23)19-15-11-13(20)3-5-17(15)24(2)18-6-4-14(21)12-16(18)22-19/h3-6,11-12H,7-10H2,1-2H3
InChIKeyDGBFDSJYMVTWOH-UHFFFAOYSA-N
XLogP3.89
TPSA22.08 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.85
LogP ≤ 53.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 8-chloro-3-fluoro-11-methyl-6-(4-methylpiperazin-1-yl)benzo[b][1,4]benzodiazepine?
The IUPAC name of 8-chloro-3-fluoro-11-methyl-6-(4-methylpiperazin-1-yl)benzo[b][1,4]benzodiazepine (CID 122187536) is 8-chloro-3-fluoro-11-methyl-6-(4-methylpiperazin-1-yl)benzo[b][1,4]benzodiazepine.
What is the SMILES notation for 8-chloro-3-fluoro-11-methyl-6-(4-methylpiperazin-1-yl)benzo[b][1,4]benzodiazepine?
The canonical SMILES for 8-chloro-3-fluoro-11-methyl-6-(4-methylpiperazin-1-yl)benzo[b][1,4]benzodiazepine is CN1CCN(C2=Nc3cc(F)ccc3N(C)c3ccc(Cl)cc32)CC1.
What is the InChIKey of 8-chloro-3-fluoro-11-methyl-6-(4-methylpiperazin-1-yl)benzo[b][1,4]benzodiazepine?
The InChIKey is DGBFDSJYMVTWOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20ClFN4/c1-23-7-9-25(10-8-23)19-15-11-13(20)3-5-17(15)24(2)18-6-4-14(21)12-16(18)22-19/h3-6,11-12H,7-10H2,1-2H3.
What are the key properties of 8-chloro-3-fluoro-11-methyl-6-(4-methylpiperazin-1-yl)benzo[b][1,4]benzodiazepine?
8-chloro-3-fluoro-11-methyl-6-(4-methylpiperazin-1-yl)benzo[b][1,4]benzodiazepine has a molecular weight of 358.85 g/mol, XLogP of 3.89, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 8-chloro-3-fluoro-11-methyl-6-(4-methylpiperazin-1-yl)benzo[b][1,4]benzodiazepine is sourced from PubChem (CID 122187536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).