N-[[7-bromo-6-(2-fluorophenyl)-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-1-yl]methyl]-1-cyclopropylmethanamine

C21H19BrFN5 — CID 21437305

IUPACN-[[7-bromo-6-(2-fluorophenyl)-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-1-yl]methyl]-1-cyclopropylmethanamine
SMILESFc1ccccc1C1=NCc2nnc(CNCC3CC3)n2-c2cccc(Br)c21
InChIInChI=1S/C21H19BrFN5/c22-15-5-3-7-17-20(15)21(14-4-1-2-6-16(14)23)25-12-19-27-26-18(28(17)19)11-24-10-13-8-9-13/h1-7,13,24H,8-12H2
InChIKeyPURGJBBLNVQYOD-UHFFFAOYSA-N
MW440.32 g/mol
LogP4.02
Rot. Bonds5

About N-[[7-bromo-6-(2-fluorophenyl)-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-1-yl]methyl]-1-cyclopropylmethanamine

N-[[7-bromo-6-(2-fluorophenyl)-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-1-yl]methyl]-1-cyclopropylmethanamine (PubChem CID 21437305) has the molecular formula C21H19BrFN5 and a molecular weight of 440.32 g/mol. Its IUPAC name is N-[[7-bromo-6-(2-fluorophenyl)-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-1-yl]methyl]-1-cyclopropylmethanamine.

Molecular Properties

Compound NameN-[[7-bromo-6-(2-fluorophenyl)-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-1-yl]methyl]-1-cyclopropylmethanamine
PubChem CID21437305
Molecular FormulaC21H19BrFN5
Molecular Weight440.32 g/mol
Exact Mass439.08
IUPAC NameN-[[7-bromo-6-(2-fluorophenyl)-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-1-yl]methyl]-1-cyclopropylmethanamine
SMILESFc1ccccc1C1=NCc2nnc(CNCC3CC3)n2-c2cccc(Br)c21
InChIInChI=1S/C21H19BrFN5/c22-15-5-3-7-17-20(15)21(14-4-1-2-6-16(14)23)25-12-19-27-26-18(28(17)19)11-24-10-13-8-9-13/h1-7,13,24H,8-12H2
InChIKeyPURGJBBLNVQYOD-UHFFFAOYSA-N
XLogP4.02
TPSA55.10 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.32
LogP ≤ 54.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[[7-bromo-6-(2-fluorophenyl)-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-1-yl]methyl]-1-cyclopropylmethanamine?
The IUPAC name of N-[[7-bromo-6-(2-fluorophenyl)-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-1-yl]methyl]-1-cyclopropylmethanamine (CID 21437305) is N-[[7-bromo-6-(2-fluorophenyl)-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-1-yl]methyl]-1-cyclopropylmethanamine.
What is the SMILES notation for N-[[7-bromo-6-(2-fluorophenyl)-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-1-yl]methyl]-1-cyclopropylmethanamine?
The canonical SMILES for N-[[7-bromo-6-(2-fluorophenyl)-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-1-yl]methyl]-1-cyclopropylmethanamine is Fc1ccccc1C1=NCc2nnc(CNCC3CC3)n2-c2cccc(Br)c21.
What is the InChIKey of N-[[7-bromo-6-(2-fluorophenyl)-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-1-yl]methyl]-1-cyclopropylmethanamine?
The InChIKey is PURGJBBLNVQYOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19BrFN5/c22-15-5-3-7-17-20(15)21(14-4-1-2-6-16(14)23)25-12-19-27-26-18(28(17)19)11-24-10-13-8-9-13/h1-7,13,24H,8-12H2.
What are the key properties of N-[[7-bromo-6-(2-fluorophenyl)-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-1-yl]methyl]-1-cyclopropylmethanamine?
N-[[7-bromo-6-(2-fluorophenyl)-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-1-yl]methyl]-1-cyclopropylmethanamine has a molecular weight of 440.32 g/mol, XLogP of 4.02, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[7-bromo-6-(2-fluorophenyl)-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-1-yl]methyl]-1-cyclopropylmethanamine is sourced from PubChem (CID 21437305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).