N-[4-fluoro-3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]-2-(1H-indol-3-yl)acetamide

C23H22FN5O — CID 37181850

IUPACN-[4-fluoro-3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]-2-(1H-indol-3-yl)acetamide
SMILESO=C(Cc1c[nH]c2ccccc12)Nc1ccc(F)c(-c2nnc3n2CCCCC3)c1
InChIInChI=1S/C23H22FN5O/c24-19-10-9-16(13-18(19)23-28-27-21-8-2-1-5-11-29(21)23)26-22(30)12-15-14-25-20-7-4-3-6-17(15)20/h3-4,6-7,9-10,13-14,25H,1-2,5,8,11-12H2,(H,26,30)
InChIKeyCZZLGFJYFQDJLN-UHFFFAOYSA-N
MW403.46 g/mol
LogP4.47
Rot. Bonds4

About N-[4-fluoro-3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]-2-(1H-indol-3-yl)acetamide

N-[4-fluoro-3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]-2-(1H-indol-3-yl)acetamide (PubChem CID 37181850) has the molecular formula C23H22FN5O and a molecular weight of 403.46 g/mol. Its IUPAC name is N-[4-fluoro-3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]-2-(1H-indol-3-yl)acetamide.

Molecular Properties

Compound NameN-[4-fluoro-3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]-2-(1H-indol-3-yl)acetamide
PubChem CID37181850
Molecular FormulaC23H22FN5O
Molecular Weight403.46 g/mol
Exact Mass403.18
IUPAC NameN-[4-fluoro-3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]-2-(1H-indol-3-yl)acetamide
SMILESO=C(Cc1c[nH]c2ccccc12)Nc1ccc(F)c(-c2nnc3n2CCCCC3)c1
InChIInChI=1S/C23H22FN5O/c24-19-10-9-16(13-18(19)23-28-27-21-8-2-1-5-11-29(21)23)26-22(30)12-15-14-25-20-7-4-3-6-17(15)20/h3-4,6-7,9-10,13-14,25H,1-2,5,8,11-12H2,(H,26,30)
InChIKeyCZZLGFJYFQDJLN-UHFFFAOYSA-N
XLogP4.47
TPSA75.60 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.46
LogP ≤ 54.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze N-[4-fluoro-3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]-2-(1H-indol-3-yl)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
N-[(1R)-2-(1H-indol-3-yl)-1-[4-phenyl-5-(2-phenylethyl)-4H-1,2,4-triazol-3-yl]ethyl]piperidine-4-carboxamide
CID 23648248
2-Phenyl-2-{4-[3-(5-[1,2,4]triazol-4-yl-1H-indol-3-yl)-propyl]-piperazin-1-yl}-acetamide
CID 44214559
(4R)-6-(2-fluorophenyl)-4-(1H-indol-3-ylmethyl)-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine
CID 13953692
(R)-N-(1-(5-(2-(1H-indol-3-yl)ethyl)-4-methyl-4H-1,2,4-triazol-3-yl)-2-(1H-indol-3-yl)ethyl)-2-amino-2-methylpropanamide
CID 16113583
(R)-N-(1-(5-(2-(1H-indol-3-yl)ethyl)-4-(4-fluorobenzyl)-4H-1,2,4-triazol-3-yl)-2-(1H-indol-3-yl)ethyl)-2-amino-2-methylpropanamide
CID 16114011
(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
(R)-2-amino-N-(1-(5-benzyl-4-(pyridin-2-ylmethyl)-4H-1,2,4-triazol-3-yl)-2-(1H-indol-3-yl)ethyl)-2-methylpropanamide
CID 16114183
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

Frequently Asked Questions

What is the IUPAC name of N-[4-fluoro-3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]-2-(1H-indol-3-yl)acetamide?
The IUPAC name of N-[4-fluoro-3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]-2-(1H-indol-3-yl)acetamide (CID 37181850) is N-[4-fluoro-3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]-2-(1H-indol-3-yl)acetamide.
What is the SMILES notation for N-[4-fluoro-3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]-2-(1H-indol-3-yl)acetamide?
The canonical SMILES for N-[4-fluoro-3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]-2-(1H-indol-3-yl)acetamide is O=C(Cc1c[nH]c2ccccc12)Nc1ccc(F)c(-c2nnc3n2CCCCC3)c1.
What is the InChIKey of N-[4-fluoro-3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]-2-(1H-indol-3-yl)acetamide?
The InChIKey is CZZLGFJYFQDJLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22FN5O/c24-19-10-9-16(13-18(19)23-28-27-21-8-2-1-5-11-29(21)23)26-22(30)12-15-14-25-20-7-4-3-6-17(15)20/h3-4,6-7,9-10,13-14,25H,1-2,5,8,11-12H2,(H,26,30).
What are the key properties of N-[4-fluoro-3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]-2-(1H-indol-3-yl)acetamide?
N-[4-fluoro-3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]-2-(1H-indol-3-yl)acetamide has a molecular weight of 403.46 g/mol, XLogP of 4.47, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-fluoro-3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]-2-(1H-indol-3-yl)acetamide is sourced from PubChem (CID 37181850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).