6-[3-[2-(3-fluorophenyl)ethyl]-4-methylpiperazin-1-yl]-9-methyl-11H-benzo[b][1,4]benzodiazepine

C27H29FN4 — CID 21093444

IUPAC6-[3-[2-(3-fluorophenyl)ethyl]-4-methylpiperazin-1-yl]-9-methyl-11H-benzo[b][1,4]benzodiazepine
SMILESCc1ccc2c(c1)Nc1ccccc1N=C2N1CCN(C)C(CCc2cccc(F)c2)C1
InChIInChI=1S/C27H29FN4/c1-19-10-13-23-26(16-19)29-24-8-3-4-9-25(24)30-27(23)32-15-14-31(2)22(18-32)12-11-20-6-5-7-21(28)17-20/h3-10,13,16-17,22,29H,11-12,14-15,18H2,1-2H3
InChIKeyNHNHRUAUBDGDFQ-UHFFFAOYSA-N
MW428.56 g/mol
LogP5.52
Rot. Bonds3

About 6-[3-[2-(3-fluorophenyl)ethyl]-4-methylpiperazin-1-yl]-9-methyl-11H-benzo[b][1,4]benzodiazepine

6-[3-[2-(3-fluorophenyl)ethyl]-4-methylpiperazin-1-yl]-9-methyl-11H-benzo[b][1,4]benzodiazepine (PubChem CID 21093444) has the molecular formula C27H29FN4 and a molecular weight of 428.56 g/mol. Its IUPAC name is 6-[3-[2-(3-fluorophenyl)ethyl]-4-methylpiperazin-1-yl]-9-methyl-11H-benzo[b][1,4]benzodiazepine.

Molecular Properties

Compound Name6-[3-[2-(3-fluorophenyl)ethyl]-4-methylpiperazin-1-yl]-9-methyl-11H-benzo[b][1,4]benzodiazepine
PubChem CID21093444
Molecular FormulaC27H29FN4
Molecular Weight428.56 g/mol
Exact Mass428.24
IUPAC Name6-[3-[2-(3-fluorophenyl)ethyl]-4-methylpiperazin-1-yl]-9-methyl-11H-benzo[b][1,4]benzodiazepine
SMILESCc1ccc2c(c1)Nc1ccccc1N=C2N1CCN(C)C(CCc2cccc(F)c2)C1
InChIInChI=1S/C27H29FN4/c1-19-10-13-23-26(16-19)29-24-8-3-4-9-25(24)30-27(23)32-15-14-31(2)22(18-32)12-11-20-6-5-7-21(28)17-20/h3-10,13,16-17,22,29H,11-12,14-15,18H2,1-2H3
InChIKeyNHNHRUAUBDGDFQ-UHFFFAOYSA-N
XLogP5.52
TPSA30.87 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500428.56
LogP ≤ 55.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 6-[3-[2-(3-fluorophenyl)ethyl]-4-methylpiperazin-1-yl]-9-methyl-11H-benzo[b][1,4]benzodiazepine?
The IUPAC name of 6-[3-[2-(3-fluorophenyl)ethyl]-4-methylpiperazin-1-yl]-9-methyl-11H-benzo[b][1,4]benzodiazepine (CID 21093444) is 6-[3-[2-(3-fluorophenyl)ethyl]-4-methylpiperazin-1-yl]-9-methyl-11H-benzo[b][1,4]benzodiazepine.
What is the SMILES notation for 6-[3-[2-(3-fluorophenyl)ethyl]-4-methylpiperazin-1-yl]-9-methyl-11H-benzo[b][1,4]benzodiazepine?
The canonical SMILES for 6-[3-[2-(3-fluorophenyl)ethyl]-4-methylpiperazin-1-yl]-9-methyl-11H-benzo[b][1,4]benzodiazepine is Cc1ccc2c(c1)Nc1ccccc1N=C2N1CCN(C)C(CCc2cccc(F)c2)C1.
What is the InChIKey of 6-[3-[2-(3-fluorophenyl)ethyl]-4-methylpiperazin-1-yl]-9-methyl-11H-benzo[b][1,4]benzodiazepine?
The InChIKey is NHNHRUAUBDGDFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29FN4/c1-19-10-13-23-26(16-19)29-24-8-3-4-9-25(24)30-27(23)32-15-14-31(2)22(18-32)12-11-20-6-5-7-21(28)17-20/h3-10,13,16-17,22,29H,11-12,14-15,18H2,1-2H3.
What are the key properties of 6-[3-[2-(3-fluorophenyl)ethyl]-4-methylpiperazin-1-yl]-9-methyl-11H-benzo[b][1,4]benzodiazepine?
6-[3-[2-(3-fluorophenyl)ethyl]-4-methylpiperazin-1-yl]-9-methyl-11H-benzo[b][1,4]benzodiazepine has a molecular weight of 428.56 g/mol, XLogP of 5.52, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[3-[2-(3-fluorophenyl)ethyl]-4-methylpiperazin-1-yl]-9-methyl-11H-benzo[b][1,4]benzodiazepine is sourced from PubChem (CID 21093444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).