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

C23H28F3N3O4 — CID 155845738

IUPAC2-cyclopentyl-1-[4-(pyridin-3-ylmethoxy)-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepin-2-yl]ethanone;2,2,2-trifluoroacetic acid
SMILESO=C(CC1CCCC1)N1Cc2cccn2CC(OCc2cccnc2)C1.O=C(O)C(F)(F)F
InChIInChI=1S/C21H27N3O2.C2HF3O2/c25-21(11-17-5-1-2-6-17)24-13-19-8-4-10-23(19)14-20(15-24)26-16-18-7-3-9-22-12-18;3-2(4,5)1(6)7/h3-4,7-10,12,17,20H,1-2,5-6,11,13-16H2;(H,6,7)
InChIKeyHRGCEESVOIAVDJ-UHFFFAOYSA-N
MW467.49 g/mol
LogP4.02
Rot. Bonds5

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

2-cyclopentyl-1-[4-(pyridin-3-ylmethoxy)-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepin-2-yl]ethanone;2,2,2-trifluoroacetic acid (PubChem CID 155845738) has the molecular formula C23H28F3N3O4 and a molecular weight of 467.49 g/mol. Its IUPAC name is 2-cyclopentyl-1-[4-(pyridin-3-ylmethoxy)-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepin-2-yl]ethanone;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name2-cyclopentyl-1-[4-(pyridin-3-ylmethoxy)-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepin-2-yl]ethanone;2,2,2-trifluoroacetic acid
PubChem CID155845738
Molecular FormulaC23H28F3N3O4
Molecular Weight467.49 g/mol
Exact Mass467.20
IUPAC Name2-cyclopentyl-1-[4-(pyridin-3-ylmethoxy)-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepin-2-yl]ethanone;2,2,2-trifluoroacetic acid
SMILESO=C(CC1CCCC1)N1Cc2cccn2CC(OCc2cccnc2)C1.O=C(O)C(F)(F)F
InChIInChI=1S/C21H27N3O2.C2HF3O2/c25-21(11-17-5-1-2-6-17)24-13-19-8-4-10-23(19)14-20(15-24)26-16-18-7-3-9-22-12-18;3-2(4,5)1(6)7/h3-4,7-10,12,17,20H,1-2,5-6,11,13-16H2;(H,6,7)
InChIKeyHRGCEESVOIAVDJ-UHFFFAOYSA-N
XLogP4.02
TPSA84.66 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.49
LogP ≤ 54.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 2-cyclopentyl-1-[4-(pyridin-3-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

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6-[[2-(Cyclohexene-1-carbonyl)-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepin-4-yl]oxy]pyridine-3-carbonitrile;2,2,2-trifluoroacetic acid
CID 155824511

Frequently Asked Questions

What is the IUPAC name of 2-cyclopentyl-1-[4-(pyridin-3-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-cyclopentyl-1-[4-(pyridin-3-ylmethoxy)-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepin-2-yl]ethanone;2,2,2-trifluoroacetic acid (CID 155845738) is 2-cyclopentyl-1-[4-(pyridin-3-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-cyclopentyl-1-[4-(pyridin-3-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-cyclopentyl-1-[4-(pyridin-3-ylmethoxy)-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepin-2-yl]ethanone;2,2,2-trifluoroacetic acid is O=C(CC1CCCC1)N1Cc2cccn2CC(OCc2cccnc2)C1.O=C(O)C(F)(F)F.
What is the InChIKey of 2-cyclopentyl-1-[4-(pyridin-3-ylmethoxy)-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepin-2-yl]ethanone;2,2,2-trifluoroacetic acid?
The InChIKey is HRGCEESVOIAVDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27N3O2.C2HF3O2/c25-21(11-17-5-1-2-6-17)24-13-19-8-4-10-23(19)14-20(15-24)26-16-18-7-3-9-22-12-18;3-2(4,5)1(6)7/h3-4,7-10,12,17,20H,1-2,5-6,11,13-16H2;(H,6,7).
What are the key properties of 2-cyclopentyl-1-[4-(pyridin-3-ylmethoxy)-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepin-2-yl]ethanone;2,2,2-trifluoroacetic acid?
2-cyclopentyl-1-[4-(pyridin-3-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 467.49 g/mol, XLogP of 4.02, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyclopentyl-1-[4-(pyridin-3-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 155845738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).