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

C25H26FN5O3 — CID 46559169

IUPACN-[4-fluoro-3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]-1-(3-methoxyphenyl)-5-oxopyrrolidine-3-carboxamide
SMILESCOc1cccc(N2CC(C(=O)Nc3ccc(F)c(-c4nnc5n4CCCCC5)c3)CC2=O)c1
InChIInChI=1S/C25H26FN5O3/c1-34-19-7-5-6-18(14-19)31-15-16(12-23(31)32)25(33)27-17-9-10-21(26)20(13-17)24-29-28-22-8-3-2-4-11-30(22)24/h5-7,9-10,13-14,16H,2-4,8,11-12,15H2,1H3,(H,27,33)
InChIKeyNZCFVLGZUBKYAR-UHFFFAOYSA-N
MW463.51 g/mol
LogP3.81
Rot. Bonds5

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

N-[4-fluoro-3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]-1-(3-methoxyphenyl)-5-oxopyrrolidine-3-carboxamide (PubChem CID 46559169) has the molecular formula C25H26FN5O3 and a molecular weight of 463.51 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]-1-(3-methoxyphenyl)-5-oxopyrrolidine-3-carboxamide.

Molecular Properties

Compound NameN-[4-fluoro-3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]-1-(3-methoxyphenyl)-5-oxopyrrolidine-3-carboxamide
PubChem CID46559169
Molecular FormulaC25H26FN5O3
Molecular Weight463.51 g/mol
Exact Mass463.20
IUPAC NameN-[4-fluoro-3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]-1-(3-methoxyphenyl)-5-oxopyrrolidine-3-carboxamide
SMILESCOc1cccc(N2CC(C(=O)Nc3ccc(F)c(-c4nnc5n4CCCCC5)c3)CC2=O)c1
InChIInChI=1S/C25H26FN5O3/c1-34-19-7-5-6-18(14-19)31-15-16(12-23(31)32)25(33)27-17-9-10-21(26)20(13-17)24-29-28-22-8-3-2-4-11-30(22)24/h5-7,9-10,13-14,16H,2-4,8,11-12,15H2,1H3,(H,27,33)
InChIKeyNZCFVLGZUBKYAR-UHFFFAOYSA-N
XLogP3.81
TPSA89.35 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.51
LogP ≤ 53.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze N-[4-fluoro-3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]-1-(3-methoxyphenyl)-5-oxopyrrolidine-3-carboxamide with MolForge

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Related Compounds

1-(3-methoxyphenyl)-5-oxo-N-(4-pyrrolidin-1-ylphenyl)pyrrolidine-3-carboxamide
CID 113188155
5-fluoro-N-[4-fluoro-3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]-2-methoxybenzamide
CID 37177715
N-[4-fluoro-3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]-7-methoxy-2-methylquinoline-3-carboxamide
CID 37178323
1-(4-chlorophenyl)-N-[2-fluoro-5-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]-5-oxopyrrolidine-3-carboxamide
CID 55870584
N-[4-(2-amino-2-oxoethyl)phenyl]-1-(3-methoxyphenyl)-5-oxopyrrolidine-3-carboxamide
CID 46424432
N-[4-[(4,6-dimethylpyrimidin-2-yl)amino]phenyl]-1-(3-methoxyphenyl)-5-oxopyrrolidine-3-carboxamide
CID 22051485
1-(3-methoxyphenyl)-5-oxo-N-[4-[1-[[2-(2,3,6-trifluorophenyl)acetyl]amino]cyclobutyl]phenyl]pyrrolidine-3-carboxamide
CID 171681297
1-(3-methoxyphenyl)-5-oxo-N-[4-(trifluoromethyl)phenyl]pyrrolidine-3-carboxamide
CID 46635658
1-(3-methoxyphenyl)-5-oxo-N-(4-piperidin-1-ylsulfonylphenyl)pyrrolidine-3-carboxamide
CID 43053304
3-amino-N-[4-fluoro-3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]benzamide;dihydrochloride
CID 119841901
(3S)-1-(3,4-dimethylphenyl)-N-(3-methoxyphenyl)-5-oxopyrrolidine-3-carboxamide
CID 9393016
N-[4-fluoro-3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]bicyclo[1.1.0]butane-1-carboxamide
CID 167895388

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]-1-(3-methoxyphenyl)-5-oxopyrrolidine-3-carboxamide?
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]-1-(3-methoxyphenyl)-5-oxopyrrolidine-3-carboxamide (CID 46559169) is N-[4-fluoro-3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]-1-(3-methoxyphenyl)-5-oxopyrrolidine-3-carboxamide.
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]-1-(3-methoxyphenyl)-5-oxopyrrolidine-3-carboxamide?
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]-1-(3-methoxyphenyl)-5-oxopyrrolidine-3-carboxamide is COc1cccc(N2CC(C(=O)Nc3ccc(F)c(-c4nnc5n4CCCCC5)c3)CC2=O)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]-1-(3-methoxyphenyl)-5-oxopyrrolidine-3-carboxamide?
The InChIKey is NZCFVLGZUBKYAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26FN5O3/c1-34-19-7-5-6-18(14-19)31-15-16(12-23(31)32)25(33)27-17-9-10-21(26)20(13-17)24-29-28-22-8-3-2-4-11-30(22)24/h5-7,9-10,13-14,16H,2-4,8,11-12,15H2,1H3,(H,27,33).
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]-1-(3-methoxyphenyl)-5-oxopyrrolidine-3-carboxamide?
N-[4-fluoro-3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]-1-(3-methoxyphenyl)-5-oxopyrrolidine-3-carboxamide has a molecular weight of 463.51 g/mol, XLogP of 3.81, 5 rotatable bonds, 1 hydrogen bond donors, and 6 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]-1-(3-methoxyphenyl)-5-oxopyrrolidine-3-carboxamide is sourced from PubChem (CID 46559169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).