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

C24H24FN5O — CID 46530062

IUPACN-[4-fluoro-3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]-3-(1H-indol-3-yl)propanamide
SMILESO=C(CCc1c[nH]c2ccccc12)Nc1ccc(F)c(-c2nnc3n2CCCCC3)c1
InChIInChI=1S/C24H24FN5O/c25-20-11-10-17(14-19(20)24-29-28-22-8-2-1-5-13-30(22)24)27-23(31)12-9-16-15-26-21-7-4-3-6-18(16)21/h3-4,6-7,10-11,14-15,26H,1-2,5,8-9,12-13H2,(H,27,31)
InChIKeyFRBXGONDSJDBDK-UHFFFAOYSA-N
MW417.49 g/mol
LogP4.86
Rot. Bonds5

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

N-[4-fluoro-3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]-3-(1H-indol-3-yl)propanamide (PubChem CID 46530062) has the molecular formula C24H24FN5O and a molecular weight of 417.49 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]-3-(1H-indol-3-yl)propanamide.

Molecular Properties

Compound NameN-[4-fluoro-3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]-3-(1H-indol-3-yl)propanamide
PubChem CID46530062
Molecular FormulaC24H24FN5O
Molecular Weight417.49 g/mol
Exact Mass417.20
IUPAC NameN-[4-fluoro-3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]-3-(1H-indol-3-yl)propanamide
SMILESO=C(CCc1c[nH]c2ccccc12)Nc1ccc(F)c(-c2nnc3n2CCCCC3)c1
InChIInChI=1S/C24H24FN5O/c25-20-11-10-17(14-19(20)24-29-28-22-8-2-1-5-13-30(22)24)27-23(31)12-9-16-15-26-21-7-4-3-6-18(16)21/h3-4,6-7,10-11,14-15,26H,1-2,5,8-9,12-13H2,(H,27,31)
InChIKeyFRBXGONDSJDBDK-UHFFFAOYSA-N
XLogP4.86
TPSA75.60 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.49
LogP ≤ 54.86
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]-3-(1H-indol-3-yl)propanamide with MolForge

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Related Compounds

Ce-326597
CID 52949124
N-[(1R)-1-{4-[(4-ethylphenyl)methyl]-5-(2-phenylethyl)-4H-1,2,4-triazol-3-yl}-2-(1H-indol-3-yl)ethyl]piperidine-4-carboxamide
CID 16113248
N-[(1R)-1-{4-benzyl-5-[2-(1H-indol-3-yl)ethyl]-4H-1,2,4-triazol-3-yl}-2-(1H-indol-3-yl)ethyl]piperidine-3-carboxamide
CID 16114514
2-amino-N-[(1R)-1-{4-[(4-ethylphenyl)methyl]-5-(2-phenylethyl)-4H-1,2,4-triazol-3-yl}-2-(1H-indol-3-yl)ethyl]acetamide
CID 23648232
(3S)-N-[(1R)-1-{4-[(4-ethylphenyl)methyl]-5-(2-phenylethyl)-4H-1,2,4-triazol-3-yl}-2-(1H-indol-3-yl)ethyl]piperidine-3-carboxamide
CID 23648246
N-(3-{4-[3-(5-[1,2,4]Triazol-4-yl-1H-indol-3-yl)-propyl]-piperazin-1-ylmethyl}-phenyl)-acetamide
CID 11798094
N-[6-(2-fluorophenyl)-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]-1H-indole-2-carboxamide
CID 13822922
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
(2S)-2-amino-N-[(1R)-1-{4-[(4-ethylphenyl)methyl]-5-(2-phenylethyl)-4H-1,2,4-triazol-3-yl}-2-(1H-indol-3-yl)ethyl]propanamide
CID 23648238
(2S)-N-[(1R)-1-{4-[(4-ethylphenyl)methyl]-5-(2-phenylethyl)-4H-1,2,4-triazol-3-yl}-2-(1H-indol-3-yl)ethyl]pyrrolidine-2-carboxamide
CID 23648240
(2R)-N-[(1R)-1-{4-[(4-ethylphenyl)methyl]-5-(2-phenylethyl)-4H-1,2,4-triazol-3-yl}-2-(1H-indol-3-yl)ethyl]piperidine-2-carboxamide
CID 23648247
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

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]-3-(1H-indol-3-yl)propanamide?
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]-3-(1H-indol-3-yl)propanamide (CID 46530062) is N-[4-fluoro-3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]-3-(1H-indol-3-yl)propanamide.
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]-3-(1H-indol-3-yl)propanamide?
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]-3-(1H-indol-3-yl)propanamide is O=C(CCc1c[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]-3-(1H-indol-3-yl)propanamide?
The InChIKey is FRBXGONDSJDBDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24FN5O/c25-20-11-10-17(14-19(20)24-29-28-22-8-2-1-5-13-30(22)24)27-23(31)12-9-16-15-26-21-7-4-3-6-18(16)21/h3-4,6-7,10-11,14-15,26H,1-2,5,8-9,12-13H2,(H,27,31).
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]-3-(1H-indol-3-yl)propanamide?
N-[4-fluoro-3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]-3-(1H-indol-3-yl)propanamide has a molecular weight of 417.49 g/mol, XLogP of 4.86, 5 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]-3-(1H-indol-3-yl)propanamide is sourced from PubChem (CID 46530062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).