4-(8-bromo-1-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-6-yl)morpholine

C15H16BrN5O — CID 20565882

IUPAC4-(8-bromo-1-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-6-yl)morpholine
SMILESCc1nnc2n1-c1ccc(Br)cc1C(N1CCOCC1)=NC2
InChIInChI=1S/C15H16BrN5O/c1-10-18-19-14-9-17-15(20-4-6-22-7-5-20)12-8-11(16)2-3-13(12)21(10)14/h2-3,8H,4-7,9H2,1H3
InChIKeyROIGYOOUNXPBGD-UHFFFAOYSA-N
MW362.23 g/mol
LogP1.93
Rot. Bonds

About 4-(8-bromo-1-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-6-yl)morpholine

4-(8-bromo-1-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-6-yl)morpholine (PubChem CID 20565882) has the molecular formula C15H16BrN5O and a molecular weight of 362.23 g/mol. Its IUPAC name is 4-(8-bromo-1-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-6-yl)morpholine.

Molecular Properties

Compound Name4-(8-bromo-1-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-6-yl)morpholine
PubChem CID20565882
Molecular FormulaC15H16BrN5O
Molecular Weight362.23 g/mol
Exact Mass361.05
IUPAC Name4-(8-bromo-1-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-6-yl)morpholine
SMILESCc1nnc2n1-c1ccc(Br)cc1C(N1CCOCC1)=NC2
InChIInChI=1S/C15H16BrN5O/c1-10-18-19-14-9-17-15(20-4-6-22-7-5-20)12-8-11(16)2-3-13(12)21(10)14/h2-3,8H,4-7,9H2,1H3
InChIKeyROIGYOOUNXPBGD-UHFFFAOYSA-N
XLogP1.93
TPSA55.54 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.23
LogP ≤ 51.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-(8-bromo-1-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-6-yl)morpholine?
The IUPAC name of 4-(8-bromo-1-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-6-yl)morpholine (CID 20565882) is 4-(8-bromo-1-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-6-yl)morpholine.
What is the SMILES notation for 4-(8-bromo-1-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-6-yl)morpholine?
The canonical SMILES for 4-(8-bromo-1-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-6-yl)morpholine is Cc1nnc2n1-c1ccc(Br)cc1C(N1CCOCC1)=NC2.
What is the InChIKey of 4-(8-bromo-1-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-6-yl)morpholine?
The InChIKey is ROIGYOOUNXPBGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16BrN5O/c1-10-18-19-14-9-17-15(20-4-6-22-7-5-20)12-8-11(16)2-3-13(12)21(10)14/h2-3,8H,4-7,9H2,1H3.
What are the key properties of 4-(8-bromo-1-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-6-yl)morpholine?
4-(8-bromo-1-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-6-yl)morpholine has a molecular weight of 362.23 g/mol, XLogP of 1.93, 0 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(8-bromo-1-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-6-yl)morpholine is sourced from PubChem (CID 20565882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).