7-bromo-3a-methyl-2,3,4,5,10,10a-hexahydro-1H-cyclopenta[b][1,5]benzodiazepine

C13H17BrN2 — CID 82765251

IUPAC7-bromo-3a-methyl-2,3,4,5,10,10a-hexahydro-1H-cyclopenta[b][1,5]benzodiazepine
SMILESCC12CCCC1Nc1ccc(Br)cc1NC2
InChIInChI=1S/C13H17BrN2/c1-13-6-2-3-12(13)16-10-5-4-9(14)7-11(10)15-8-13/h4-5,7,12,15-16H,2-3,6,8H2,1H3
InChIKeyPZWLXSIJGWWTDH-UHFFFAOYSA-N
MW281.20 g/mol
LogP3.85
Rot. Bonds

About 7-bromo-3a-methyl-2,3,4,5,10,10a-hexahydro-1H-cyclopenta[b][1,5]benzodiazepine

7-bromo-3a-methyl-2,3,4,5,10,10a-hexahydro-1H-cyclopenta[b][1,5]benzodiazepine (PubChem CID 82765251) has the molecular formula C13H17BrN2 and a molecular weight of 281.20 g/mol. Its IUPAC name is 7-bromo-3a-methyl-2,3,4,5,10,10a-hexahydro-1H-cyclopenta[b][1,5]benzodiazepine.

Molecular Properties

Compound Name7-bromo-3a-methyl-2,3,4,5,10,10a-hexahydro-1H-cyclopenta[b][1,5]benzodiazepine
PubChem CID82765251
Molecular FormulaC13H17BrN2
Molecular Weight281.20 g/mol
Exact Mass280.06
IUPAC Name7-bromo-3a-methyl-2,3,4,5,10,10a-hexahydro-1H-cyclopenta[b][1,5]benzodiazepine
SMILESCC12CCCC1Nc1ccc(Br)cc1NC2
InChIInChI=1S/C13H17BrN2/c1-13-6-2-3-12(13)16-10-5-4-9(14)7-11(10)15-8-13/h4-5,7,12,15-16H,2-3,6,8H2,1H3
InChIKeyPZWLXSIJGWWTDH-UHFFFAOYSA-N
XLogP3.85
TPSA24.06 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.20
LogP ≤ 53.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 7-bromo-3a-methyl-2,3,4,5,10,10a-hexahydro-1H-cyclopenta[b][1,5]benzodiazepine?
The IUPAC name of 7-bromo-3a-methyl-2,3,4,5,10,10a-hexahydro-1H-cyclopenta[b][1,5]benzodiazepine (CID 82765251) is 7-bromo-3a-methyl-2,3,4,5,10,10a-hexahydro-1H-cyclopenta[b][1,5]benzodiazepine.
What is the SMILES notation for 7-bromo-3a-methyl-2,3,4,5,10,10a-hexahydro-1H-cyclopenta[b][1,5]benzodiazepine?
The canonical SMILES for 7-bromo-3a-methyl-2,3,4,5,10,10a-hexahydro-1H-cyclopenta[b][1,5]benzodiazepine is CC12CCCC1Nc1ccc(Br)cc1NC2.
What is the InChIKey of 7-bromo-3a-methyl-2,3,4,5,10,10a-hexahydro-1H-cyclopenta[b][1,5]benzodiazepine?
The InChIKey is PZWLXSIJGWWTDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17BrN2/c1-13-6-2-3-12(13)16-10-5-4-9(14)7-11(10)15-8-13/h4-5,7,12,15-16H,2-3,6,8H2,1H3.
What are the key properties of 7-bromo-3a-methyl-2,3,4,5,10,10a-hexahydro-1H-cyclopenta[b][1,5]benzodiazepine?
7-bromo-3a-methyl-2,3,4,5,10,10a-hexahydro-1H-cyclopenta[b][1,5]benzodiazepine has a molecular weight of 281.20 g/mol, XLogP of 3.85, 0 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 7-bromo-3a-methyl-2,3,4,5,10,10a-hexahydro-1H-cyclopenta[b][1,5]benzodiazepine is sourced from PubChem (CID 82765251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).