7-bromo-1-cyclopentyl-2,3,4,5-tetrahydro-1,4-benzodiazepine

C14H19BrN2 — CID 82251450

IUPAC7-bromo-1-cyclopentyl-2,3,4,5-tetrahydro-1,4-benzodiazepine
SMILESBrc1ccc2c(c1)CNCCN2C1CCCC1
InChIInChI=1S/C14H19BrN2/c15-12-5-6-14-11(9-12)10-16-7-8-17(14)13-3-1-2-4-13/h5-6,9,13,16H,1-4,7-8,10H2
InChIKeyOHUWYFFHOLLDMP-UHFFFAOYSA-N
MW295.22 g/mol
LogP3.30
Rot. Bonds1

About 7-bromo-1-cyclopentyl-2,3,4,5-tetrahydro-1,4-benzodiazepine

7-bromo-1-cyclopentyl-2,3,4,5-tetrahydro-1,4-benzodiazepine (PubChem CID 82251450) has the molecular formula C14H19BrN2 and a molecular weight of 295.22 g/mol. Its IUPAC name is 7-bromo-1-cyclopentyl-2,3,4,5-tetrahydro-1,4-benzodiazepine.

Molecular Properties

Compound Name7-bromo-1-cyclopentyl-2,3,4,5-tetrahydro-1,4-benzodiazepine
PubChem CID82251450
Molecular FormulaC14H19BrN2
Molecular Weight295.22 g/mol
Exact Mass294.07
IUPAC Name7-bromo-1-cyclopentyl-2,3,4,5-tetrahydro-1,4-benzodiazepine
SMILESBrc1ccc2c(c1)CNCCN2C1CCCC1
InChIInChI=1S/C14H19BrN2/c15-12-5-6-14-11(9-12)10-16-7-8-17(14)13-3-1-2-4-13/h5-6,9,13,16H,1-4,7-8,10H2
InChIKeyOHUWYFFHOLLDMP-UHFFFAOYSA-N
XLogP3.30
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.22
LogP ≤ 53.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 7-bromo-1-cyclopentyl-2,3,4,5-tetrahydro-1,4-benzodiazepine?
The IUPAC name of 7-bromo-1-cyclopentyl-2,3,4,5-tetrahydro-1,4-benzodiazepine (CID 82251450) is 7-bromo-1-cyclopentyl-2,3,4,5-tetrahydro-1,4-benzodiazepine.
What is the SMILES notation for 7-bromo-1-cyclopentyl-2,3,4,5-tetrahydro-1,4-benzodiazepine?
The canonical SMILES for 7-bromo-1-cyclopentyl-2,3,4,5-tetrahydro-1,4-benzodiazepine is Brc1ccc2c(c1)CNCCN2C1CCCC1.
What is the InChIKey of 7-bromo-1-cyclopentyl-2,3,4,5-tetrahydro-1,4-benzodiazepine?
The InChIKey is OHUWYFFHOLLDMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19BrN2/c15-12-5-6-14-11(9-12)10-16-7-8-17(14)13-3-1-2-4-13/h5-6,9,13,16H,1-4,7-8,10H2.
What are the key properties of 7-bromo-1-cyclopentyl-2,3,4,5-tetrahydro-1,4-benzodiazepine?
7-bromo-1-cyclopentyl-2,3,4,5-tetrahydro-1,4-benzodiazepine has a molecular weight of 295.22 g/mol, XLogP of 3.30, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 7-bromo-1-cyclopentyl-2,3,4,5-tetrahydro-1,4-benzodiazepine is sourced from PubChem (CID 82251450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).