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

C23H23F2N5 — CID 21450827

IUPACN-(cyclopropylmethyl)-N-[[8-fluoro-6-(2-fluorophenyl)-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-1-yl]methyl]ethanamine
SMILESCCN(Cc1nnc2n1-c1ccc(F)cc1C(c1ccccc1F)=NC2)CC1CC1
InChIInChI=1S/C23H23F2N5/c1-2-29(13-15-7-8-15)14-22-28-27-21-12-26-23(17-5-3-4-6-19(17)25)18-11-16(24)9-10-20(18)30(21)22/h3-6,9-11,15H,2,7-8,12-14H2,1H3
InChIKeyUIENXCOJNWYOSY-UHFFFAOYSA-N
MW407.47 g/mol
LogP4.13
Rot. Bonds6

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

N-(cyclopropylmethyl)-N-[[8-fluoro-6-(2-fluorophenyl)-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-1-yl]methyl]ethanamine (PubChem CID 21450827) has the molecular formula C23H23F2N5 and a molecular weight of 407.47 g/mol. Its IUPAC name is N-(cyclopropylmethyl)-N-[[8-fluoro-6-(2-fluorophenyl)-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-1-yl]methyl]ethanamine.

Molecular Properties

Compound NameN-(cyclopropylmethyl)-N-[[8-fluoro-6-(2-fluorophenyl)-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-1-yl]methyl]ethanamine
PubChem CID21450827
Molecular FormulaC23H23F2N5
Molecular Weight407.47 g/mol
Exact Mass407.19
IUPAC NameN-(cyclopropylmethyl)-N-[[8-fluoro-6-(2-fluorophenyl)-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-1-yl]methyl]ethanamine
SMILESCCN(Cc1nnc2n1-c1ccc(F)cc1C(c1ccccc1F)=NC2)CC1CC1
InChIInChI=1S/C23H23F2N5/c1-2-29(13-15-7-8-15)14-22-28-27-21-12-26-23(17-5-3-4-6-19(17)25)18-11-16(24)9-10-20(18)30(21)22/h3-6,9-11,15H,2,7-8,12-14H2,1H3
InChIKeyUIENXCOJNWYOSY-UHFFFAOYSA-N
XLogP4.13
TPSA46.31 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.47
LogP ≤ 54.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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

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Related Compounds

8-chloro-6-(2-fluorophenyl)-1-(methoxymethyl)-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine
CID 19865812
[6-(2-fluorophenyl)-8-nitro-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-1-yl]methanol
CID 21450833
N-[[8-bromo-6-(2-chlorophenyl)-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-1-yl]methyl]-N-ethylprop-2-yn-1-amine
CID 21450882
8-chloro-6-(2-fluorophenyl)-1-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine
CID 10359044
N-[[6-(2-fluorophenyl)-8-propan-2-ylsulfanyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-1-yl]methoxy]-N-methylmethanamine
CID 21420450
2-[3-[1-ethyl-6-(2-fluorophenyl)-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-8-yl]prop-2-ynyl]isoindole-1,3-dione
CID 14851895
1-[10-bromo-6-(2-fluorophenyl)-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-1-yl]-N,N-dimethylmethanamine
CID 70094730
N-[[7-bromo-6-(2-fluorophenyl)-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-1-yl]methyl]-1-cyclopropylmethanamine
CID 21437305
7-fluoro-5-(2-fluorophenyl)-1-(1-methylpiperidin-4-yl)-3H-1,4-benzodiazepin-2-one
CID 13450652
N-[[8-chloro-6-(2,6-difluorophenyl)-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-1-yl]methyl]-N-methylprop-2-en-1-amine
CID 21437319
6-(2-fluorophenyl)-1-isocyanato-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine
CID 173429776
1-ethyl-7-(2-fluorophenyl)-9-iodo-5H-pyrimido[1,2-a][1,4]benzodiazepin-3-one
CID 15079809

Frequently Asked Questions

What is the IUPAC name of N-(cyclopropylmethyl)-N-[[8-fluoro-6-(2-fluorophenyl)-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-1-yl]methyl]ethanamine?
The IUPAC name of N-(cyclopropylmethyl)-N-[[8-fluoro-6-(2-fluorophenyl)-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-1-yl]methyl]ethanamine (CID 21450827) is N-(cyclopropylmethyl)-N-[[8-fluoro-6-(2-fluorophenyl)-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-1-yl]methyl]ethanamine.
What is the SMILES notation for N-(cyclopropylmethyl)-N-[[8-fluoro-6-(2-fluorophenyl)-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-1-yl]methyl]ethanamine?
The canonical SMILES for N-(cyclopropylmethyl)-N-[[8-fluoro-6-(2-fluorophenyl)-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-1-yl]methyl]ethanamine is CCN(Cc1nnc2n1-c1ccc(F)cc1C(c1ccccc1F)=NC2)CC1CC1.
What is the InChIKey of N-(cyclopropylmethyl)-N-[[8-fluoro-6-(2-fluorophenyl)-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-1-yl]methyl]ethanamine?
The InChIKey is UIENXCOJNWYOSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23F2N5/c1-2-29(13-15-7-8-15)14-22-28-27-21-12-26-23(17-5-3-4-6-19(17)25)18-11-16(24)9-10-20(18)30(21)22/h3-6,9-11,15H,2,7-8,12-14H2,1H3.
What are the key properties of N-(cyclopropylmethyl)-N-[[8-fluoro-6-(2-fluorophenyl)-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-1-yl]methyl]ethanamine?
N-(cyclopropylmethyl)-N-[[8-fluoro-6-(2-fluorophenyl)-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-1-yl]methyl]ethanamine has a molecular weight of 407.47 g/mol, XLogP of 4.13, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(cyclopropylmethyl)-N-[[8-fluoro-6-(2-fluorophenyl)-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-1-yl]methyl]ethanamine is sourced from PubChem (CID 21450827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).