2-ethoxy-1-[4-(pyridin-4-ylmethoxy)-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepin-2-yl]ethanone;2,2,2-trifluoroacetic acid

C20H24F3N3O5 — CID 155860940

IUPAC2-ethoxy-1-[4-(pyridin-4-ylmethoxy)-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepin-2-yl]ethanone;2,2,2-trifluoroacetic acid
SMILESCCOCC(=O)N1Cc2cccn2CC(OCc2ccncc2)C1.O=C(O)C(F)(F)F
InChIInChI=1S/C18H23N3O3.C2HF3O2/c1-2-23-14-18(22)21-10-16-4-3-9-20(16)11-17(12-21)24-13-15-5-7-19-8-6-15;3-2(4,5)1(6)7/h3-9,17H,2,10-14H2,1H3;(H,6,7)
InChIKeySJIAAXTUQVDQNT-UHFFFAOYSA-N
MW443.42 g/mol
LogP2.48
Rot. Bonds6

About 2-ethoxy-1-[4-(pyridin-4-ylmethoxy)-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepin-2-yl]ethanone;2,2,2-trifluoroacetic acid

2-ethoxy-1-[4-(pyridin-4-ylmethoxy)-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepin-2-yl]ethanone;2,2,2-trifluoroacetic acid (PubChem CID 155860940) has the molecular formula C20H24F3N3O5 and a molecular weight of 443.42 g/mol. Its IUPAC name is 2-ethoxy-1-[4-(pyridin-4-ylmethoxy)-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepin-2-yl]ethanone;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name2-ethoxy-1-[4-(pyridin-4-ylmethoxy)-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepin-2-yl]ethanone;2,2,2-trifluoroacetic acid
PubChem CID155860940
Molecular FormulaC20H24F3N3O5
Molecular Weight443.42 g/mol
Exact Mass443.17
IUPAC Name2-ethoxy-1-[4-(pyridin-4-ylmethoxy)-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepin-2-yl]ethanone;2,2,2-trifluoroacetic acid
SMILESCCOCC(=O)N1Cc2cccn2CC(OCc2ccncc2)C1.O=C(O)C(F)(F)F
InChIInChI=1S/C18H23N3O3.C2HF3O2/c1-2-23-14-18(22)21-10-16-4-3-9-20(16)11-17(12-21)24-13-15-5-7-19-8-6-15;3-2(4,5)1(6)7/h3-9,17H,2,10-14H2,1H3;(H,6,7)
InChIKeySJIAAXTUQVDQNT-UHFFFAOYSA-N
XLogP2.48
TPSA93.89 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.42
LogP ≤ 52.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 2-ethoxy-1-[4-(pyridin-4-ylmethoxy)-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepin-2-yl]ethanone;2,2,2-trifluoroacetic acid with MolForge

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Related Compounds

2-cyclopentyloxy-1-[(4S)-4-(pyridin-4-ylmethoxy)-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepin-2-yl]ethanone
CID 124785401
2-ethoxy-1-[5-(pyridin-4-ylmethoxymethyl)-6,8-dihydro-5H-imidazo[1,5-a]pyrazin-7-yl]ethanone;2,2,2-trifluoroacetic acid
CID 155865169
2-methoxy-1-[4-(pyridin-3-ylmethoxy)-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepin-2-yl]ethanone
CID 131693380
2-methylsulfonyl-4-(pyridin-3-ylmethoxy)-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepine;2,2,2-trifluoroacetic acid
CID 155850894
1-[4-[(6-methyl-2-pyridinyl)methoxy]-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepin-2-yl]pentan-1-one;2,2,2-trifluoroacetic acid
CID 155862149
2-ethoxy-1-[(3S,5S)-3-(pyridin-4-ylmethoxy)-1-oxa-9-azaspiro[4.5]decan-9-yl]ethanone;2,2,2-trifluoroacetic acid
CID 155846144
2-ethoxy-1-[5-(pyridin-4-ylmethoxymethyl)-6,8-dihydro-5H-imidazo[1,5-a]pyrazin-7-yl]ethanone
CID 131654847
(4-ethoxy-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepin-2-yl)-quinolin-3-ylmethanone;2,2,2-trifluoroacetic acid
CID 155847927
(1-methylimidazol-4-yl)-[4-(pyridin-2-ylmethoxy)-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepin-2-yl]methanone;2,2,2-trifluoroacetic acid
CID 155862642
2-(2-ethylsulfonylethyl)-4-(pyridin-2-ylmethoxy)-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepine;bis(2,2,2-trifluoroacetic acid)
CID 155860035
1-[(4S)-4-ethoxy-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepin-2-yl]-2-thiophen-2-ylethanone
CID 124869984
(4-ethoxy-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepin-2-yl)-pyridazin-4-ylmethanone
CID 131656890

Frequently Asked Questions

What is the IUPAC name of 2-ethoxy-1-[4-(pyridin-4-ylmethoxy)-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepin-2-yl]ethanone;2,2,2-trifluoroacetic acid?
The IUPAC name of 2-ethoxy-1-[4-(pyridin-4-ylmethoxy)-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepin-2-yl]ethanone;2,2,2-trifluoroacetic acid (CID 155860940) is 2-ethoxy-1-[4-(pyridin-4-ylmethoxy)-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepin-2-yl]ethanone;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 2-ethoxy-1-[4-(pyridin-4-ylmethoxy)-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepin-2-yl]ethanone;2,2,2-trifluoroacetic acid?
The canonical SMILES for 2-ethoxy-1-[4-(pyridin-4-ylmethoxy)-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepin-2-yl]ethanone;2,2,2-trifluoroacetic acid is CCOCC(=O)N1Cc2cccn2CC(OCc2ccncc2)C1.O=C(O)C(F)(F)F.
What is the InChIKey of 2-ethoxy-1-[4-(pyridin-4-ylmethoxy)-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepin-2-yl]ethanone;2,2,2-trifluoroacetic acid?
The InChIKey is SJIAAXTUQVDQNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23N3O3.C2HF3O2/c1-2-23-14-18(22)21-10-16-4-3-9-20(16)11-17(12-21)24-13-15-5-7-19-8-6-15;3-2(4,5)1(6)7/h3-9,17H,2,10-14H2,1H3;(H,6,7).
What are the key properties of 2-ethoxy-1-[4-(pyridin-4-ylmethoxy)-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepin-2-yl]ethanone;2,2,2-trifluoroacetic acid?
2-ethoxy-1-[4-(pyridin-4-ylmethoxy)-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepin-2-yl]ethanone;2,2,2-trifluoroacetic acid has a molecular weight of 443.42 g/mol, XLogP of 2.48, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethoxy-1-[4-(pyridin-4-ylmethoxy)-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepin-2-yl]ethanone;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155860940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).