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

C19H26FN5O — CID 45213405

IUPACN-[1-[7-[(4-fluorophenyl)methyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]ethyl]-2-methylpropanamide
SMILESCC(C)C(=O)NC(C)c1nnc2n1CCN(Cc1ccc(F)cc1)CC2
InChIInChI=1S/C19H26FN5O/c1-13(2)19(26)21-14(3)18-23-22-17-8-9-24(10-11-25(17)18)12-15-4-6-16(20)7-5-15/h4-7,13-14H,8-12H2,1-3H3,(H,21,26)
InChIKeyLHDDQZSHGPYYFZ-UHFFFAOYSA-N
MW359.45 g/mol
LogP2.31
Rot. Bonds5

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

N-[1-[7-[(4-fluorophenyl)methyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]ethyl]-2-methylpropanamide (PubChem CID 45213405) has the molecular formula C19H26FN5O and a molecular weight of 359.45 g/mol. Its IUPAC name is N-[1-[7-[(4-fluorophenyl)methyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]ethyl]-2-methylpropanamide.

Molecular Properties

Compound NameN-[1-[7-[(4-fluorophenyl)methyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]ethyl]-2-methylpropanamide
PubChem CID45213405
Molecular FormulaC19H26FN5O
Molecular Weight359.45 g/mol
Exact Mass359.21
IUPAC NameN-[1-[7-[(4-fluorophenyl)methyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]ethyl]-2-methylpropanamide
SMILESCC(C)C(=O)NC(C)c1nnc2n1CCN(Cc1ccc(F)cc1)CC2
InChIInChI=1S/C19H26FN5O/c1-13(2)19(26)21-14(3)18-23-22-17-8-9-24(10-11-25(17)18)12-15-4-6-16(20)7-5-15/h4-7,13-14H,8-12H2,1-3H3,(H,21,26)
InChIKeyLHDDQZSHGPYYFZ-UHFFFAOYSA-N
XLogP2.31
TPSA63.05 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.45
LogP ≤ 52.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze N-[1-[7-[(4-fluorophenyl)methyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]ethyl]-2-methylpropanamide 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-[(4-fluorophenyl)methyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]ethyl]-2-methylpropanamide?
The IUPAC name of N-[1-[7-[(4-fluorophenyl)methyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]ethyl]-2-methylpropanamide (CID 45213405) is N-[1-[7-[(4-fluorophenyl)methyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]ethyl]-2-methylpropanamide.
What is the SMILES notation for N-[1-[7-[(4-fluorophenyl)methyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]ethyl]-2-methylpropanamide?
The canonical SMILES for N-[1-[7-[(4-fluorophenyl)methyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]ethyl]-2-methylpropanamide is CC(C)C(=O)NC(C)c1nnc2n1CCN(Cc1ccc(F)cc1)CC2.
What is the InChIKey of N-[1-[7-[(4-fluorophenyl)methyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]ethyl]-2-methylpropanamide?
The InChIKey is LHDDQZSHGPYYFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26FN5O/c1-13(2)19(26)21-14(3)18-23-22-17-8-9-24(10-11-25(17)18)12-15-4-6-16(20)7-5-15/h4-7,13-14H,8-12H2,1-3H3,(H,21,26).
What are the key properties of N-[1-[7-[(4-fluorophenyl)methyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]ethyl]-2-methylpropanamide?
N-[1-[7-[(4-fluorophenyl)methyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]ethyl]-2-methylpropanamide has a molecular weight of 359.45 g/mol, XLogP of 2.31, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[7-[(4-fluorophenyl)methyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]ethyl]-2-methylpropanamide is sourced from PubChem (CID 45213405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).