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

C24H27FN6O2 — CID 26399158

IUPACN-[[7-[(4-acetamidophenyl)methyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]methyl]-2-(3-fluorophenyl)acetamide
SMILESCC(=O)Nc1ccc(CN2CCc3nnc(CNC(=O)Cc4cccc(F)c4)n3CC2)cc1
InChIInChI=1S/C24H27FN6O2/c1-17(32)27-21-7-5-18(6-8-21)16-30-10-9-22-28-29-23(31(22)12-11-30)15-26-24(33)14-19-3-2-4-20(25)13-19/h2-8,13H,9-12,14-16H2,1H3,(H,26,33)(H,27,32)
InChIKeySAYXPZCLELJCGE-UHFFFAOYSA-N
MW450.52 g/mol
LogP2.29
Rot. Bonds7

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

N-[[7-[(4-acetamidophenyl)methyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]methyl]-2-(3-fluorophenyl)acetamide (PubChem CID 26399158) has the molecular formula C24H27FN6O2 and a molecular weight of 450.52 g/mol. Its IUPAC name is N-[[7-[(4-acetamidophenyl)methyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]methyl]-2-(3-fluorophenyl)acetamide.

Molecular Properties

Compound NameN-[[7-[(4-acetamidophenyl)methyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]methyl]-2-(3-fluorophenyl)acetamide
PubChem CID26399158
Molecular FormulaC24H27FN6O2
Molecular Weight450.52 g/mol
Exact Mass450.22
IUPAC NameN-[[7-[(4-acetamidophenyl)methyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]methyl]-2-(3-fluorophenyl)acetamide
SMILESCC(=O)Nc1ccc(CN2CCc3nnc(CNC(=O)Cc4cccc(F)c4)n3CC2)cc1
InChIInChI=1S/C24H27FN6O2/c1-17(32)27-21-7-5-18(6-8-21)16-30-10-9-22-28-29-23(31(22)12-11-30)15-26-24(33)14-19-3-2-4-20(25)13-19/h2-8,13H,9-12,14-16H2,1H3,(H,26,33)(H,27,32)
InChIKeySAYXPZCLELJCGE-UHFFFAOYSA-N
XLogP2.29
TPSA92.15 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.52
LogP ≤ 52.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze N-[[7-[(4-acetamidophenyl)methyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]methyl]-2-(3-fluorophenyl)acetamide with MolForge

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Related Compounds

N-[[7-[[(1R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]methyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]methyl]-2-(3-fluorophenyl)acetamide
CID 42328813
N-[[7-[[4-(dimethylamino)phenyl]methyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]methyl]-2-phenylacetamide
CID 26359119
3-fluoro-N-[[7-[(4-phenylmethoxyphenyl)methyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]methyl]benzamide
CID 29087242
3-fluoro-N-[[7-[[3-(furan-2-yl)phenyl]methyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]methyl]benzamide
CID 126462587
N-[2-[7-[(3-fluorophenyl)methyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]ethyl]cyclohexanecarboxamide
CID 29213851
N-[1-[7-[(3-fluorophenyl)methyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]ethyl]furan-2-carboxamide
CID 45198895
N-[[7-[(3-chlorophenyl)methyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]methyl]-2,5-dimethylfuran-3-carboxamide
CID 42362208
2-(4-fluorophenyl)-N-[2-[7-[(2,4,5-trimethylphenyl)methyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]ethyl]acetamide
CID 29217118
N-[[7-(naphthalen-2-ylmethyl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]methyl]pyridine-2-carboxamide
CID 28736129
3-fluoro-N-[2-oxo-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethylamino)ethyl]benzamide
CID 78837123
N-[[7-[[4-(diethylamino)phenyl]methyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]methyl]-2-methoxybenzamide
CID 26350272
2,5-dimethyl-N-[[7-[[4-(N-methylanilino)phenyl]methyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]methyl]furan-3-carboxamide
CID 42432031

Frequently Asked Questions

What is the IUPAC name of N-[[7-[(4-acetamidophenyl)methyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]methyl]-2-(3-fluorophenyl)acetamide?
The IUPAC name of N-[[7-[(4-acetamidophenyl)methyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]methyl]-2-(3-fluorophenyl)acetamide (CID 26399158) is N-[[7-[(4-acetamidophenyl)methyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]methyl]-2-(3-fluorophenyl)acetamide.
What is the SMILES notation for N-[[7-[(4-acetamidophenyl)methyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]methyl]-2-(3-fluorophenyl)acetamide?
The canonical SMILES for N-[[7-[(4-acetamidophenyl)methyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]methyl]-2-(3-fluorophenyl)acetamide is CC(=O)Nc1ccc(CN2CCc3nnc(CNC(=O)Cc4cccc(F)c4)n3CC2)cc1.
What is the InChIKey of N-[[7-[(4-acetamidophenyl)methyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]methyl]-2-(3-fluorophenyl)acetamide?
The InChIKey is SAYXPZCLELJCGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27FN6O2/c1-17(32)27-21-7-5-18(6-8-21)16-30-10-9-22-28-29-23(31(22)12-11-30)15-26-24(33)14-19-3-2-4-20(25)13-19/h2-8,13H,9-12,14-16H2,1H3,(H,26,33)(H,27,32).
What are the key properties of N-[[7-[(4-acetamidophenyl)methyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]methyl]-2-(3-fluorophenyl)acetamide?
N-[[7-[(4-acetamidophenyl)methyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]methyl]-2-(3-fluorophenyl)acetamide has a molecular weight of 450.52 g/mol, XLogP of 2.29, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[7-[(4-acetamidophenyl)methyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]methyl]-2-(3-fluorophenyl)acetamide is sourced from PubChem (CID 26399158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).