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

C24H25FN6O — CID 26361790

IUPAC2-(3-fluorophenyl)-N-[[7-(1H-indol-2-ylmethyl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]methyl]acetamide
SMILESO=C(Cc1cccc(F)c1)NCc1nnc2n1CCN(Cc1cc3ccccc3[nH]1)CC2
InChIInChI=1S/C24H25FN6O/c25-19-6-3-4-17(12-19)13-24(32)26-15-23-29-28-22-8-9-30(10-11-31(22)23)16-20-14-18-5-1-2-7-21(18)27-20/h1-7,12,14,27H,8-11,13,15-16H2,(H,26,32)
InChIKeyGEEJLDPJPXHAEY-UHFFFAOYSA-N
MW432.50 g/mol
LogP2.82
Rot. Bonds6

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

2-(3-fluorophenyl)-N-[[7-(1H-indol-2-ylmethyl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]methyl]acetamide (PubChem CID 26361790) has the molecular formula C24H25FN6O and a molecular weight of 432.50 g/mol. Its IUPAC name is 2-(3-fluorophenyl)-N-[[7-(1H-indol-2-ylmethyl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]methyl]acetamide.

Molecular Properties

Compound Name2-(3-fluorophenyl)-N-[[7-(1H-indol-2-ylmethyl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]methyl]acetamide
PubChem CID26361790
Molecular FormulaC24H25FN6O
Molecular Weight432.50 g/mol
Exact Mass432.21
IUPAC Name2-(3-fluorophenyl)-N-[[7-(1H-indol-2-ylmethyl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]methyl]acetamide
SMILESO=C(Cc1cccc(F)c1)NCc1nnc2n1CCN(Cc1cc3ccccc3[nH]1)CC2
InChIInChI=1S/C24H25FN6O/c25-19-6-3-4-17(12-19)13-24(32)26-15-23-29-28-22-8-9-30(10-11-31(22)23)16-20-14-18-5-1-2-7-21(18)27-20/h1-7,12,14,27H,8-11,13,15-16H2,(H,26,32)
InChIKeyGEEJLDPJPXHAEY-UHFFFAOYSA-N
XLogP2.82
TPSA78.84 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.50
LogP ≤ 52.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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

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Related Compounds

Ce-326597
CID 52949124
N-[6-(2-fluorophenyl)-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]-1H-indole-2-carboxamide
CID 13822922
N-[6-(2-fluorophenyl)-1-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]-1H-indole-2-carboxamide
CID 13822923
2-amino-N-[(1R)-2-(1H-indol-3-yl)-1-[4-phenyl-5-(2-phenylethyl)-4H-1,2,4-triazol-3-yl]ethyl]acetamide
CID 23648233
2-[4-Allyl-5-(2-methyl-1H-indol-3-ylmethyl)-4H-[1,2,4]triazol-3-ylsulfanyl]-N-(4-fluoro-benzyl)-acetamide
CID 1094856
(R)-N-(1-(4-(4-fluorobenzyl)-5-benzyl-4H-1,2,4-triazol-3-yl)-2-(1H-indol-3-yl)ethyl)-2-amino-2-methylpropanamide
CID 16114012
N-((R)-1-(4-(4-fluorobenzyl)-5-phenethyl-4H-1,2,4-triazol-3-yl)-2-(1H-indol-3-yl)ethyl)-2-amino-2-methylpropanamide
CID 16204021
(R)-2-amino-N-(1-(5-benzyl-4-phenethyl-4H-1,2,4-triazol-3-yl)-2-(1H-indol-3-yl)ethyl)-2-methylpropanamide
CID 16204131
2-amino-N-[(1R)-1-(4,5-dibenzyl-1,2,4-triazol-3-yl)-2-(1H-indol-3-yl)ethyl]-2-methylpropanamide
CID 16204145
2-amino-N-((R)-1-(5-benzyl-4-hexyl-4H-1,2,4-triazol-3-yl)-2-(1H-indol-3-yl)ethyl)-2-methylpropanamide
CID 16204226
4-(1H-indol-3-ylmethyl)-6-[2-oxo-2-(2-propan-2-ylpiperidin-1-yl)ethyl]-1-phenyl-4H-[1,2,4]triazolo[3,4-d][1,5]benzodiazepin-5-one
CID 46234820
(R)-(4-fluorophenyl)(8-methyl-3-(quinolin-2-yl)-5,6-dihydro-[1,2,4]triazolo[4,3-a]pyrazin-7(8H)-yl)methanone
CID 67452275

Frequently Asked Questions

What is the IUPAC name of 2-(3-fluorophenyl)-N-[[7-(1H-indol-2-ylmethyl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]methyl]acetamide?
The IUPAC name of 2-(3-fluorophenyl)-N-[[7-(1H-indol-2-ylmethyl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]methyl]acetamide (CID 26361790) is 2-(3-fluorophenyl)-N-[[7-(1H-indol-2-ylmethyl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]methyl]acetamide.
What is the SMILES notation for 2-(3-fluorophenyl)-N-[[7-(1H-indol-2-ylmethyl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]methyl]acetamide?
The canonical SMILES for 2-(3-fluorophenyl)-N-[[7-(1H-indol-2-ylmethyl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]methyl]acetamide is O=C(Cc1cccc(F)c1)NCc1nnc2n1CCN(Cc1cc3ccccc3[nH]1)CC2.
What is the InChIKey of 2-(3-fluorophenyl)-N-[[7-(1H-indol-2-ylmethyl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]methyl]acetamide?
The InChIKey is GEEJLDPJPXHAEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25FN6O/c25-19-6-3-4-17(12-19)13-24(32)26-15-23-29-28-22-8-9-30(10-11-31(22)23)16-20-14-18-5-1-2-7-21(18)27-20/h1-7,12,14,27H,8-11,13,15-16H2,(H,26,32).
What are the key properties of 2-(3-fluorophenyl)-N-[[7-(1H-indol-2-ylmethyl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]methyl]acetamide?
2-(3-fluorophenyl)-N-[[7-(1H-indol-2-ylmethyl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]methyl]acetamide has a molecular weight of 432.50 g/mol, XLogP of 2.82, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-fluorophenyl)-N-[[7-(1H-indol-2-ylmethyl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]methyl]acetamide is sourced from PubChem (CID 26361790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).