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

C23H28F3N3O5 — CID 155850534

IUPAC2-cyclopentyloxy-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(COC1CCCC1)N1Cc2cccn2CC(OCc2cccnc2)C1.O=C(O)C(F)(F)F
InChIInChI=1S/C21H27N3O3.C2HF3O2/c25-21(16-27-19-7-1-2-8-19)24-12-18-6-4-10-23(18)13-20(14-24)26-15-17-5-3-9-22-11-17;3-2(4,5)1(6)7/h3-6,9-11,19-20H,1-2,7-8,12-16H2;(H,6,7)
InChIKeyANEMWJYUBXYESA-UHFFFAOYSA-N
MW483.49 g/mol
LogP3.40
Rot. Bonds6

About 2-cyclopentyloxy-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-cyclopentyloxy-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 155850534) has the molecular formula C23H28F3N3O5 and a molecular weight of 483.49 g/mol. Its IUPAC name is 2-cyclopentyloxy-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-cyclopentyloxy-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 CID155850534
Molecular FormulaC23H28F3N3O5
Molecular Weight483.49 g/mol
Exact Mass483.20
IUPAC Name2-cyclopentyloxy-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(COC1CCCC1)N1Cc2cccn2CC(OCc2cccnc2)C1.O=C(O)C(F)(F)F
InChIInChI=1S/C21H27N3O3.C2HF3O2/c25-21(16-27-19-7-1-2-8-19)24-12-18-6-4-10-23(18)13-20(14-24)26-15-17-5-3-9-22-11-17;3-2(4,5)1(6)7/h3-6,9-11,19-20H,1-2,7-8,12-16H2;(H,6,7)
InChIKeyANEMWJYUBXYESA-UHFFFAOYSA-N
XLogP3.40
TPSA93.89 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.49
LogP ≤ 53.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 2-cyclopentyloxy-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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Frequently Asked Questions

What is the IUPAC name of 2-cyclopentyloxy-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-cyclopentyloxy-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 155850534) is 2-cyclopentyloxy-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-cyclopentyloxy-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-cyclopentyloxy-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(COC1CCCC1)N1Cc2cccn2CC(OCc2cccnc2)C1.O=C(O)C(F)(F)F.
What is the InChIKey of 2-cyclopentyloxy-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 ANEMWJYUBXYESA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27N3O3.C2HF3O2/c25-21(16-27-19-7-1-2-8-19)24-12-18-6-4-10-23(18)13-20(14-24)26-15-17-5-3-9-22-11-17;3-2(4,5)1(6)7/h3-6,9-11,19-20H,1-2,7-8,12-16H2;(H,6,7).
What are the key properties of 2-cyclopentyloxy-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-cyclopentyloxy-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 483.49 g/mol, XLogP of 3.40, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyclopentyloxy-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 155850534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).