N,N-diethyl-2-[8-fluoro-6-(2-fluorophenyl)-4-methyl-5,6-dihydro-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-1-yl]ethanamine

C23H27F2N5 — CID 21449046

IUPACN,N-diethyl-2-[8-fluoro-6-(2-fluorophenyl)-4-methyl-5,6-dihydro-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-1-yl]ethanamine
SMILESCCN(CC)CCc1nnc2n1-c1ccc(F)cc1C(c1ccccc1F)NC2C
InChIInChI=1S/C23H27F2N5/c1-4-29(5-2)13-12-21-27-28-23-15(3)26-22(17-8-6-7-9-19(17)25)18-14-16(24)10-11-20(18)30(21)23/h6-11,14-15,22,26H,4-5,12-13H2,1-3H3
InChIKeyOXCQPWOXTMDMMZ-UHFFFAOYSA-N
MW411.50 g/mol
LogP4.18
Rot. Bonds6

About N,N-diethyl-2-[8-fluoro-6-(2-fluorophenyl)-4-methyl-5,6-dihydro-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-1-yl]ethanamine

N,N-diethyl-2-[8-fluoro-6-(2-fluorophenyl)-4-methyl-5,6-dihydro-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-1-yl]ethanamine (PubChem CID 21449046) has the molecular formula C23H27F2N5 and a molecular weight of 411.50 g/mol. Its IUPAC name is N,N-diethyl-2-[8-fluoro-6-(2-fluorophenyl)-4-methyl-5,6-dihydro-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-1-yl]ethanamine.

Molecular Properties

Compound NameN,N-diethyl-2-[8-fluoro-6-(2-fluorophenyl)-4-methyl-5,6-dihydro-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-1-yl]ethanamine
PubChem CID21449046
Molecular FormulaC23H27F2N5
Molecular Weight411.50 g/mol
Exact Mass411.22
IUPAC NameN,N-diethyl-2-[8-fluoro-6-(2-fluorophenyl)-4-methyl-5,6-dihydro-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-1-yl]ethanamine
SMILESCCN(CC)CCc1nnc2n1-c1ccc(F)cc1C(c1ccccc1F)NC2C
InChIInChI=1S/C23H27F2N5/c1-4-29(5-2)13-12-21-27-28-23-15(3)26-22(17-8-6-7-9-19(17)25)18-14-16(24)10-11-20(18)30(21)23/h6-11,14-15,22,26H,4-5,12-13H2,1-3H3
InChIKeyOXCQPWOXTMDMMZ-UHFFFAOYSA-N
XLogP4.18
TPSA45.98 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.50
LogP ≤ 54.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze N,N-diethyl-2-[8-fluoro-6-(2-fluorophenyl)-4-methyl-5,6-dihydro-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-1-yl]ethanamine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N,N-diethyl-2-[8-fluoro-6-(2-fluorophenyl)-4-methyl-5,6-dihydro-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-1-yl]ethanamine?
The IUPAC name of N,N-diethyl-2-[8-fluoro-6-(2-fluorophenyl)-4-methyl-5,6-dihydro-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-1-yl]ethanamine (CID 21449046) is N,N-diethyl-2-[8-fluoro-6-(2-fluorophenyl)-4-methyl-5,6-dihydro-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-1-yl]ethanamine.
What is the SMILES notation for N,N-diethyl-2-[8-fluoro-6-(2-fluorophenyl)-4-methyl-5,6-dihydro-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-1-yl]ethanamine?
The canonical SMILES for N,N-diethyl-2-[8-fluoro-6-(2-fluorophenyl)-4-methyl-5,6-dihydro-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-1-yl]ethanamine is CCN(CC)CCc1nnc2n1-c1ccc(F)cc1C(c1ccccc1F)NC2C.
What is the InChIKey of N,N-diethyl-2-[8-fluoro-6-(2-fluorophenyl)-4-methyl-5,6-dihydro-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-1-yl]ethanamine?
The InChIKey is OXCQPWOXTMDMMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27F2N5/c1-4-29(5-2)13-12-21-27-28-23-15(3)26-22(17-8-6-7-9-19(17)25)18-14-16(24)10-11-20(18)30(21)23/h6-11,14-15,22,26H,4-5,12-13H2,1-3H3.
What are the key properties of N,N-diethyl-2-[8-fluoro-6-(2-fluorophenyl)-4-methyl-5,6-dihydro-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-1-yl]ethanamine?
N,N-diethyl-2-[8-fluoro-6-(2-fluorophenyl)-4-methyl-5,6-dihydro-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-1-yl]ethanamine has a molecular weight of 411.50 g/mol, XLogP of 4.18, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-diethyl-2-[8-fluoro-6-(2-fluorophenyl)-4-methyl-5,6-dihydro-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-1-yl]ethanamine is sourced from PubChem (CID 21449046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).