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

C19H22F3N3O4 — CID 155848611

IUPAC1-(4-ethoxy-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepin-2-yl)-2-pyridin-2-ylethanone;2,2,2-trifluoroacetic acid
SMILESCCOC1CN(C(=O)Cc2ccccn2)Cc2cccn2C1.O=C(O)C(F)(F)F
InChIInChI=1S/C17H21N3O2.C2HF3O2/c1-2-22-16-12-19-9-5-7-15(19)11-20(13-16)17(21)10-14-6-3-4-8-18-14;3-2(4,5)1(6)7/h3-9,16H,2,10-13H2,1H3;(H,6,7)
InChIKeyYTVVRNLDKYYSHP-UHFFFAOYSA-N
MW413.40 g/mol
LogP2.51
Rot. Bonds4

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

1-(4-ethoxy-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepin-2-yl)-2-pyridin-2-ylethanone;2,2,2-trifluoroacetic acid (PubChem CID 155848611) has the molecular formula C19H22F3N3O4 and a molecular weight of 413.40 g/mol. Its IUPAC name is 1-(4-ethoxy-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepin-2-yl)-2-pyridin-2-ylethanone;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name1-(4-ethoxy-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepin-2-yl)-2-pyridin-2-ylethanone;2,2,2-trifluoroacetic acid
PubChem CID155848611
Molecular FormulaC19H22F3N3O4
Molecular Weight413.40 g/mol
Exact Mass413.16
IUPAC Name1-(4-ethoxy-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepin-2-yl)-2-pyridin-2-ylethanone;2,2,2-trifluoroacetic acid
SMILESCCOC1CN(C(=O)Cc2ccccn2)Cc2cccn2C1.O=C(O)C(F)(F)F
InChIInChI=1S/C17H21N3O2.C2HF3O2/c1-2-22-16-12-19-9-5-7-15(19)11-20(13-16)17(21)10-14-6-3-4-8-18-14;3-2(4,5)1(6)7/h3-9,16H,2,10-13H2,1H3;(H,6,7)
InChIKeyYTVVRNLDKYYSHP-UHFFFAOYSA-N
XLogP2.51
TPSA84.66 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.40
LogP ≤ 52.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-(4-ethoxy-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepin-2-yl)-2-pyridin-2-ylethanone;2,2,2-trifluoroacetic acid?
The IUPAC name of 1-(4-ethoxy-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepin-2-yl)-2-pyridin-2-ylethanone;2,2,2-trifluoroacetic acid (CID 155848611) is 1-(4-ethoxy-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepin-2-yl)-2-pyridin-2-ylethanone;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 1-(4-ethoxy-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepin-2-yl)-2-pyridin-2-ylethanone;2,2,2-trifluoroacetic acid?
The canonical SMILES for 1-(4-ethoxy-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepin-2-yl)-2-pyridin-2-ylethanone;2,2,2-trifluoroacetic acid is CCOC1CN(C(=O)Cc2ccccn2)Cc2cccn2C1.O=C(O)C(F)(F)F.
What is the InChIKey of 1-(4-ethoxy-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepin-2-yl)-2-pyridin-2-ylethanone;2,2,2-trifluoroacetic acid?
The InChIKey is YTVVRNLDKYYSHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21N3O2.C2HF3O2/c1-2-22-16-12-19-9-5-7-15(19)11-20(13-16)17(21)10-14-6-3-4-8-18-14;3-2(4,5)1(6)7/h3-9,16H,2,10-13H2,1H3;(H,6,7).
What are the key properties of 1-(4-ethoxy-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepin-2-yl)-2-pyridin-2-ylethanone;2,2,2-trifluoroacetic acid?
1-(4-ethoxy-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepin-2-yl)-2-pyridin-2-ylethanone;2,2,2-trifluoroacetic acid has a molecular weight of 413.40 g/mol, XLogP of 2.51, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-ethoxy-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepin-2-yl)-2-pyridin-2-ylethanone;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155848611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).