2-[(4-methoxyphenyl)methyl]-N-methyl-1-oxo-N-(pyridin-2-ylmethyl)-4,5-dihydro-3H-[1,4]diazepino[1,2-b]isoindole-7-carboxamide;2,2,2-trifluoroacetic acid

C30H29F3N4O5 — CID 155838969

IUPAC2-[(4-methoxyphenyl)methyl]-N-methyl-1-oxo-N-(pyridin-2-ylmethyl)-4,5-dihydro-3H-[1,4]diazepino[1,2-b]isoindole-7-carboxamide;2,2,2-trifluoroacetic acid
SMILESCOc1ccc(CN2CCCn3c(C(=O)N(C)Cc4ccccn4)c4ccccc4c3C2=O)cc1.O=C(O)C(F)(F)F
InChIInChI=1S/C28H28N4O3.C2HF3O2/c1-30(19-21-8-5-6-15-29-21)27(33)25-23-9-3-4-10-24(23)26-28(34)31(16-7-17-32(25)26)18-20-11-13-22(35-2)14-12-20;3-2(4,5)1(6)7/h3-6,8-15H,7,16-19H2,1-2H3;(H,6,7)
InChIKeyDFMIJGAEIVARNX-UHFFFAOYSA-N
MW582.58 g/mol
LogP5.00
Rot. Bonds6

About 2-[(4-methoxyphenyl)methyl]-N-methyl-1-oxo-N-(pyridin-2-ylmethyl)-4,5-dihydro-3H-[1,4]diazepino[1,2-b]isoindole-7-carboxamide;2,2,2-trifluoroacetic acid

2-[(4-methoxyphenyl)methyl]-N-methyl-1-oxo-N-(pyridin-2-ylmethyl)-4,5-dihydro-3H-[1,4]diazepino[1,2-b]isoindole-7-carboxamide;2,2,2-trifluoroacetic acid (PubChem CID 155838969) has the molecular formula C30H29F3N4O5 and a molecular weight of 582.58 g/mol. Its IUPAC name is 2-[(4-methoxyphenyl)methyl]-N-methyl-1-oxo-N-(pyridin-2-ylmethyl)-4,5-dihydro-3H-[1,4]diazepino[1,2-b]isoindole-7-carboxamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name2-[(4-methoxyphenyl)methyl]-N-methyl-1-oxo-N-(pyridin-2-ylmethyl)-4,5-dihydro-3H-[1,4]diazepino[1,2-b]isoindole-7-carboxamide;2,2,2-trifluoroacetic acid
PubChem CID155838969
Molecular FormulaC30H29F3N4O5
Molecular Weight582.58 g/mol
Exact Mass582.21
IUPAC Name2-[(4-methoxyphenyl)methyl]-N-methyl-1-oxo-N-(pyridin-2-ylmethyl)-4,5-dihydro-3H-[1,4]diazepino[1,2-b]isoindole-7-carboxamide;2,2,2-trifluoroacetic acid
SMILESCOc1ccc(CN2CCCn3c(C(=O)N(C)Cc4ccccn4)c4ccccc4c3C2=O)cc1.O=C(O)C(F)(F)F
InChIInChI=1S/C28H28N4O3.C2HF3O2/c1-30(19-21-8-5-6-15-29-21)27(33)25-23-9-3-4-10-24(23)26-28(34)31(16-7-17-32(25)26)18-20-11-13-22(35-2)14-12-20;3-2(4,5)1(6)7/h3-6,8-15H,7,16-19H2,1-2H3;(H,6,7)
InChIKeyDFMIJGAEIVARNX-UHFFFAOYSA-N
XLogP5.00
TPSA104.97 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500582.58
LogP ≤ 55.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 2-[(4-methoxyphenyl)methyl]-N-methyl-1-oxo-N-(pyridin-2-ylmethyl)-4,5-dihydro-3H-[1,4]diazepino[1,2-b]isoindole-7-carboxamide;2,2,2-trifluoroacetic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-[[1-[(4-methoxyphenyl)methyl]piperidin-4-yl]methyl]-1-methyl-1-(pyridin-2-ylmethyl)urea
CID 86864451
2-[(4-methoxyphenyl)methyl]-1'-(pyridin-2-ylmethyl)spiro[6,8-dihydropyrrolo[2,1-c][1,2,4]triazine-7,3'-pyrrolidine]-3,4-dione;bis(2,2,2-trifluoroacetic acid)
CID 155865514
(2'S,3S)-1-[(4-methoxyphenyl)methyl]-N-methyl-N-(pyridin-2-ylmethyl)spiro[2H-indole-3,4'-oxolane]-2'-carboxamide
CID 97440071
9-[(4-methoxyphenyl)methyl]-4-(pyridin-2-ylmethyl)-1-oxa-4,9-diazaspiro[5.5]undecane;tris(2,2,2-trifluoroacetic acid)
CID 155824898
2-[[(3S,4S)-4-methoxy-3-[(4-methoxyphenyl)methyl]piperidin-1-yl]methyl]pyridine;2,2,2-trifluoroacetic acid
CID 171696381
1-(4-methoxyphenyl)-N-methyl-6-oxo-N-(pyridin-2-ylmethyl)pyridine-3-carboxamide
CID 91954977
N-[(4-methoxyphenyl)methyl]-2-[4-(pyridin-2-ylmethyl)piperazin-1-yl]acetamide
CID 34727834
2-hydroxy-4-methoxy-N-methyl-N-(pyridin-2-ylmethyl)benzamide
CID 43565722
(3R)-3-(4-methoxyphenyl)-N-methyl-3-phenyl-N-(pyridin-2-ylmethyl)propanamide
CID 42522519
N-methyl-N-(pyridin-2-ylmethyl)pyrrolidine-1-carboxamide
CID 115590459
1-[(4-fluorophenyl)methyl]-3-hydroxy-3-[[methyl(pyridin-2-ylmethyl)amino]methyl]piperidin-2-one
CID 45245501
3-[(4-fluorophenyl)methyl]-9-[(4-methoxyphenyl)methoxy]-N,7-dimethyl-8-oxo-N-(pyridin-2-ylmethyl)-6H-pyrrolo[3,4-g]quinoline-5-carboxamide
CID 58000069

Frequently Asked Questions

What is the IUPAC name of 2-[(4-methoxyphenyl)methyl]-N-methyl-1-oxo-N-(pyridin-2-ylmethyl)-4,5-dihydro-3H-[1,4]diazepino[1,2-b]isoindole-7-carboxamide;2,2,2-trifluoroacetic acid?
The IUPAC name of 2-[(4-methoxyphenyl)methyl]-N-methyl-1-oxo-N-(pyridin-2-ylmethyl)-4,5-dihydro-3H-[1,4]diazepino[1,2-b]isoindole-7-carboxamide;2,2,2-trifluoroacetic acid (CID 155838969) is 2-[(4-methoxyphenyl)methyl]-N-methyl-1-oxo-N-(pyridin-2-ylmethyl)-4,5-dihydro-3H-[1,4]diazepino[1,2-b]isoindole-7-carboxamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 2-[(4-methoxyphenyl)methyl]-N-methyl-1-oxo-N-(pyridin-2-ylmethyl)-4,5-dihydro-3H-[1,4]diazepino[1,2-b]isoindole-7-carboxamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for 2-[(4-methoxyphenyl)methyl]-N-methyl-1-oxo-N-(pyridin-2-ylmethyl)-4,5-dihydro-3H-[1,4]diazepino[1,2-b]isoindole-7-carboxamide;2,2,2-trifluoroacetic acid is COc1ccc(CN2CCCn3c(C(=O)N(C)Cc4ccccn4)c4ccccc4c3C2=O)cc1.O=C(O)C(F)(F)F.
What is the InChIKey of 2-[(4-methoxyphenyl)methyl]-N-methyl-1-oxo-N-(pyridin-2-ylmethyl)-4,5-dihydro-3H-[1,4]diazepino[1,2-b]isoindole-7-carboxamide;2,2,2-trifluoroacetic acid?
The InChIKey is DFMIJGAEIVARNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28N4O3.C2HF3O2/c1-30(19-21-8-5-6-15-29-21)27(33)25-23-9-3-4-10-24(23)26-28(34)31(16-7-17-32(25)26)18-20-11-13-22(35-2)14-12-20;3-2(4,5)1(6)7/h3-6,8-15H,7,16-19H2,1-2H3;(H,6,7).
What are the key properties of 2-[(4-methoxyphenyl)methyl]-N-methyl-1-oxo-N-(pyridin-2-ylmethyl)-4,5-dihydro-3H-[1,4]diazepino[1,2-b]isoindole-7-carboxamide;2,2,2-trifluoroacetic acid?
2-[(4-methoxyphenyl)methyl]-N-methyl-1-oxo-N-(pyridin-2-ylmethyl)-4,5-dihydro-3H-[1,4]diazepino[1,2-b]isoindole-7-carboxamide;2,2,2-trifluoroacetic acid has a molecular weight of 582.58 g/mol, XLogP of 5.00, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-methoxyphenyl)methyl]-N-methyl-1-oxo-N-(pyridin-2-ylmethyl)-4,5-dihydro-3H-[1,4]diazepino[1,2-b]isoindole-7-carboxamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155838969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).