N-[1-[7-[(2-fluorophenyl)methyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]-2-methylpropyl]methanesulfonamide

C18H26FN5O2S — CID 45167083

IUPACN-[1-[7-[(2-fluorophenyl)methyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]-2-methylpropyl]methanesulfonamide
SMILESCC(C)C(NS(C)(=O)=O)c1nnc2n1CCN(Cc1ccccc1F)CC2
InChIInChI=1S/C18H26FN5O2S/c1-13(2)17(22-27(3,25)26)18-21-20-16-8-9-23(10-11-24(16)18)12-14-6-4-5-7-15(14)19/h4-7,13,17,22H,8-12H2,1-3H3
InChIKeyWXKDLEGRIOJMJZ-UHFFFAOYSA-N
MW395.50 g/mol
LogP1.72
Rot. Bonds6

About N-[1-[7-[(2-fluorophenyl)methyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]-2-methylpropyl]methanesulfonamide

N-[1-[7-[(2-fluorophenyl)methyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]-2-methylpropyl]methanesulfonamide (PubChem CID 45167083) has the molecular formula C18H26FN5O2S and a molecular weight of 395.50 g/mol. Its IUPAC name is N-[1-[7-[(2-fluorophenyl)methyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]-2-methylpropyl]methanesulfonamide.

Molecular Properties

Compound NameN-[1-[7-[(2-fluorophenyl)methyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]-2-methylpropyl]methanesulfonamide
PubChem CID45167083
Molecular FormulaC18H26FN5O2S
Molecular Weight395.50 g/mol
Exact Mass395.18
IUPAC NameN-[1-[7-[(2-fluorophenyl)methyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]-2-methylpropyl]methanesulfonamide
SMILESCC(C)C(NS(C)(=O)=O)c1nnc2n1CCN(Cc1ccccc1F)CC2
InChIInChI=1S/C18H26FN5O2S/c1-13(2)17(22-27(3,25)26)18-21-20-16-8-9-23(10-11-24(16)18)12-14-6-4-5-7-15(14)19/h4-7,13,17,22H,8-12H2,1-3H3
InChIKeyWXKDLEGRIOJMJZ-UHFFFAOYSA-N
XLogP1.72
TPSA80.12 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.50
LogP ≤ 51.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze N-[1-[7-[(2-fluorophenyl)methyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]-2-methylpropyl]methanesulfonamide 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-[1-[7-[(2-fluorophenyl)methyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]-2-methylpropyl]methanesulfonamide?
The IUPAC name of N-[1-[7-[(2-fluorophenyl)methyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]-2-methylpropyl]methanesulfonamide (CID 45167083) is N-[1-[7-[(2-fluorophenyl)methyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]-2-methylpropyl]methanesulfonamide.
What is the SMILES notation for N-[1-[7-[(2-fluorophenyl)methyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]-2-methylpropyl]methanesulfonamide?
The canonical SMILES for N-[1-[7-[(2-fluorophenyl)methyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]-2-methylpropyl]methanesulfonamide is CC(C)C(NS(C)(=O)=O)c1nnc2n1CCN(Cc1ccccc1F)CC2.
What is the InChIKey of N-[1-[7-[(2-fluorophenyl)methyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]-2-methylpropyl]methanesulfonamide?
The InChIKey is WXKDLEGRIOJMJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26FN5O2S/c1-13(2)17(22-27(3,25)26)18-21-20-16-8-9-23(10-11-24(16)18)12-14-6-4-5-7-15(14)19/h4-7,13,17,22H,8-12H2,1-3H3.
What are the key properties of N-[1-[7-[(2-fluorophenyl)methyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]-2-methylpropyl]methanesulfonamide?
N-[1-[7-[(2-fluorophenyl)methyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]-2-methylpropyl]methanesulfonamide has a molecular weight of 395.50 g/mol, XLogP of 1.72, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[7-[(2-fluorophenyl)methyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]-2-methylpropyl]methanesulfonamide is sourced from PubChem (CID 45167083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).