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

C22H22F3N3O4 — CID 155847927

IUPAC(4-ethoxy-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepin-2-yl)-quinolin-3-ylmethanone;2,2,2-trifluoroacetic acid
SMILESCCOC1CN(C(=O)c2cnc3ccccc3c2)Cc2cccn2C1.O=C(O)C(F)(F)F
InChIInChI=1S/C20H21N3O2.C2HF3O2/c1-2-25-18-13-22-9-5-7-17(22)12-23(14-18)20(24)16-10-15-6-3-4-8-19(15)21-11-16;3-2(4,5)1(6)7/h3-11,18H,2,12-14H2,1H3;(H,6,7)
InChIKeyXYCURWNWNZVDPR-UHFFFAOYSA-N
MW449.43 g/mol
LogP3.73
Rot. Bonds3

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

(4-ethoxy-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepin-2-yl)-quinolin-3-ylmethanone;2,2,2-trifluoroacetic acid (PubChem CID 155847927) has the molecular formula C22H22F3N3O4 and a molecular weight of 449.43 g/mol. Its IUPAC name is (4-ethoxy-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepin-2-yl)-quinolin-3-ylmethanone;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name(4-ethoxy-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepin-2-yl)-quinolin-3-ylmethanone;2,2,2-trifluoroacetic acid
PubChem CID155847927
Molecular FormulaC22H22F3N3O4
Molecular Weight449.43 g/mol
Exact Mass449.16
IUPAC Name(4-ethoxy-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepin-2-yl)-quinolin-3-ylmethanone;2,2,2-trifluoroacetic acid
SMILESCCOC1CN(C(=O)c2cnc3ccccc3c2)Cc2cccn2C1.O=C(O)C(F)(F)F
InChIInChI=1S/C20H21N3O2.C2HF3O2/c1-2-25-18-13-22-9-5-7-17(22)12-23(14-18)20(24)16-10-15-6-3-4-8-19(15)21-11-16;3-2(4,5)1(6)7/h3-11,18H,2,12-14H2,1H3;(H,6,7)
InChIKeyXYCURWNWNZVDPR-UHFFFAOYSA-N
XLogP3.73
TPSA84.66 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.43
LogP ≤ 53.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (4-ethoxy-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepin-2-yl)-quinolin-3-ylmethanone;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

Frequently Asked Questions

What is the IUPAC name of (4-ethoxy-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepin-2-yl)-quinolin-3-ylmethanone;2,2,2-trifluoroacetic acid?
The IUPAC name of (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) is (4-ethoxy-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepin-2-yl)-quinolin-3-ylmethanone;2,2,2-trifluoroacetic acid.
What is the SMILES notation for (4-ethoxy-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepin-2-yl)-quinolin-3-ylmethanone;2,2,2-trifluoroacetic acid?
The canonical SMILES for (4-ethoxy-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepin-2-yl)-quinolin-3-ylmethanone;2,2,2-trifluoroacetic acid is CCOC1CN(C(=O)c2cnc3ccccc3c2)Cc2cccn2C1.O=C(O)C(F)(F)F.
What is the InChIKey of (4-ethoxy-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepin-2-yl)-quinolin-3-ylmethanone;2,2,2-trifluoroacetic acid?
The InChIKey is XYCURWNWNZVDPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N3O2.C2HF3O2/c1-2-25-18-13-22-9-5-7-17(22)12-23(14-18)20(24)16-10-15-6-3-4-8-19(15)21-11-16;3-2(4,5)1(6)7/h3-11,18H,2,12-14H2,1H3;(H,6,7).
What are the key properties of (4-ethoxy-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepin-2-yl)-quinolin-3-ylmethanone;2,2,2-trifluoroacetic acid?
(4-ethoxy-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepin-2-yl)-quinolin-3-ylmethanone;2,2,2-trifluoroacetic acid has a molecular weight of 449.43 g/mol, XLogP of 3.73, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4-ethoxy-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepin-2-yl)-quinolin-3-ylmethanone;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155847927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).