8-bromo-4-cyclopropyl-2,3,4,5-tetrahydro-1H-pyrido[2,3-b][1,4]diazepine

C11H14BrN3 — CID 82003420

IUPAC8-bromo-4-cyclopropyl-2,3,4,5-tetrahydro-1H-pyrido[2,3-b][1,4]diazepine
SMILESBrc1cnc2c(c1)NCCC(C1CC1)N2
InChIInChI=1S/C11H14BrN3/c12-8-5-10-11(14-6-8)15-9(3-4-13-10)7-1-2-7/h5-7,9,13H,1-4H2,(H,14,15)
InChIKeyUKXNSTHGGXGMAM-UHFFFAOYSA-N
MW268.16 g/mol
LogP2.85
Rot. Bonds1

About 8-bromo-4-cyclopropyl-2,3,4,5-tetrahydro-1H-pyrido[2,3-b][1,4]diazepine

8-bromo-4-cyclopropyl-2,3,4,5-tetrahydro-1H-pyrido[2,3-b][1,4]diazepine (PubChem CID 82003420) has the molecular formula C11H14BrN3 and a molecular weight of 268.16 g/mol. Its IUPAC name is 8-bromo-4-cyclopropyl-2,3,4,5-tetrahydro-1H-pyrido[2,3-b][1,4]diazepine.

Molecular Properties

Compound Name8-bromo-4-cyclopropyl-2,3,4,5-tetrahydro-1H-pyrido[2,3-b][1,4]diazepine
PubChem CID82003420
Molecular FormulaC11H14BrN3
Molecular Weight268.16 g/mol
Exact Mass267.04
IUPAC Name8-bromo-4-cyclopropyl-2,3,4,5-tetrahydro-1H-pyrido[2,3-b][1,4]diazepine
SMILESBrc1cnc2c(c1)NCCC(C1CC1)N2
InChIInChI=1S/C11H14BrN3/c12-8-5-10-11(14-6-8)15-9(3-4-13-10)7-1-2-7/h5-7,9,13H,1-4H2,(H,14,15)
InChIKeyUKXNSTHGGXGMAM-UHFFFAOYSA-N
XLogP2.85
TPSA36.95 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.16
LogP ≤ 52.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 8-bromo-4-cyclopropyl-2,3,4,5-tetrahydro-1H-pyrido[2,3-b][1,4]diazepine?
The IUPAC name of 8-bromo-4-cyclopropyl-2,3,4,5-tetrahydro-1H-pyrido[2,3-b][1,4]diazepine (CID 82003420) is 8-bromo-4-cyclopropyl-2,3,4,5-tetrahydro-1H-pyrido[2,3-b][1,4]diazepine.
What is the SMILES notation for 8-bromo-4-cyclopropyl-2,3,4,5-tetrahydro-1H-pyrido[2,3-b][1,4]diazepine?
The canonical SMILES for 8-bromo-4-cyclopropyl-2,3,4,5-tetrahydro-1H-pyrido[2,3-b][1,4]diazepine is Brc1cnc2c(c1)NCCC(C1CC1)N2.
What is the InChIKey of 8-bromo-4-cyclopropyl-2,3,4,5-tetrahydro-1H-pyrido[2,3-b][1,4]diazepine?
The InChIKey is UKXNSTHGGXGMAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14BrN3/c12-8-5-10-11(14-6-8)15-9(3-4-13-10)7-1-2-7/h5-7,9,13H,1-4H2,(H,14,15).
What are the key properties of 8-bromo-4-cyclopropyl-2,3,4,5-tetrahydro-1H-pyrido[2,3-b][1,4]diazepine?
8-bromo-4-cyclopropyl-2,3,4,5-tetrahydro-1H-pyrido[2,3-b][1,4]diazepine has a molecular weight of 268.16 g/mol, XLogP of 2.85, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 8-bromo-4-cyclopropyl-2,3,4,5-tetrahydro-1H-pyrido[2,3-b][1,4]diazepine is sourced from PubChem (CID 82003420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).