2-[[2-(oxan-4-ylmethyl)-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepin-4-yl]oxy]-1-pyrrolidin-1-ylethanone;2,2,2-trifluoroacetic acid

C22H32F3N3O5 — CID 155845028

IUPAC2-[[2-(oxan-4-ylmethyl)-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepin-4-yl]oxy]-1-pyrrolidin-1-ylethanone;2,2,2-trifluoroacetic acid
SMILESO=C(COC1CN(CC2CCOCC2)Cc2cccn2C1)N1CCCC1.O=C(O)C(F)(F)F
InChIInChI=1S/C20H31N3O3.C2HF3O2/c24-20(22-7-1-2-8-22)16-26-19-14-21(12-17-5-10-25-11-6-17)13-18-4-3-9-23(18)15-19;3-2(4,5)1(6)7/h3-4,9,17,19H,1-2,5-8,10-16H2;(H,6,7)
InChIKeyDVVRRFKTYNLAIY-UHFFFAOYSA-N
MW475.51 g/mol
LogP2.37
Rot. Bonds5

About 2-[[2-(oxan-4-ylmethyl)-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepin-4-yl]oxy]-1-pyrrolidin-1-ylethanone;2,2,2-trifluoroacetic acid

2-[[2-(oxan-4-ylmethyl)-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepin-4-yl]oxy]-1-pyrrolidin-1-ylethanone;2,2,2-trifluoroacetic acid (PubChem CID 155845028) has the molecular formula C22H32F3N3O5 and a molecular weight of 475.51 g/mol. Its IUPAC name is 2-[[2-(oxan-4-ylmethyl)-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepin-4-yl]oxy]-1-pyrrolidin-1-ylethanone;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name2-[[2-(oxan-4-ylmethyl)-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepin-4-yl]oxy]-1-pyrrolidin-1-ylethanone;2,2,2-trifluoroacetic acid
PubChem CID155845028
Molecular FormulaC22H32F3N3O5
Molecular Weight475.51 g/mol
Exact Mass475.23
IUPAC Name2-[[2-(oxan-4-ylmethyl)-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepin-4-yl]oxy]-1-pyrrolidin-1-ylethanone;2,2,2-trifluoroacetic acid
SMILESO=C(COC1CN(CC2CCOCC2)Cc2cccn2C1)N1CCCC1.O=C(O)C(F)(F)F
InChIInChI=1S/C20H31N3O3.C2HF3O2/c24-20(22-7-1-2-8-22)16-26-19-14-21(12-17-5-10-25-11-6-17)13-18-4-3-9-23(18)15-19;3-2(4,5)1(6)7/h3-4,9,17,19H,1-2,5-8,10-16H2;(H,6,7)
InChIKeyDVVRRFKTYNLAIY-UHFFFAOYSA-N
XLogP2.37
TPSA84.24 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.51
LogP ≤ 52.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 2-[[2-(oxan-4-ylmethyl)-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepin-4-yl]oxy]-1-pyrrolidin-1-ylethanone;2,2,2-trifluoroacetic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[[2-(oxan-4-ylmethyl)-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepin-4-yl]oxy]-1-pyrrolidin-1-ylethanone;2,2,2-trifluoroacetic acid?
The IUPAC name of 2-[[2-(oxan-4-ylmethyl)-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepin-4-yl]oxy]-1-pyrrolidin-1-ylethanone;2,2,2-trifluoroacetic acid (CID 155845028) is 2-[[2-(oxan-4-ylmethyl)-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepin-4-yl]oxy]-1-pyrrolidin-1-ylethanone;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 2-[[2-(oxan-4-ylmethyl)-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepin-4-yl]oxy]-1-pyrrolidin-1-ylethanone;2,2,2-trifluoroacetic acid?
The canonical SMILES for 2-[[2-(oxan-4-ylmethyl)-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepin-4-yl]oxy]-1-pyrrolidin-1-ylethanone;2,2,2-trifluoroacetic acid is O=C(COC1CN(CC2CCOCC2)Cc2cccn2C1)N1CCCC1.O=C(O)C(F)(F)F.
What is the InChIKey of 2-[[2-(oxan-4-ylmethyl)-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepin-4-yl]oxy]-1-pyrrolidin-1-ylethanone;2,2,2-trifluoroacetic acid?
The InChIKey is DVVRRFKTYNLAIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H31N3O3.C2HF3O2/c24-20(22-7-1-2-8-22)16-26-19-14-21(12-17-5-10-25-11-6-17)13-18-4-3-9-23(18)15-19;3-2(4,5)1(6)7/h3-4,9,17,19H,1-2,5-8,10-16H2;(H,6,7).
What are the key properties of 2-[[2-(oxan-4-ylmethyl)-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepin-4-yl]oxy]-1-pyrrolidin-1-ylethanone;2,2,2-trifluoroacetic acid?
2-[[2-(oxan-4-ylmethyl)-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepin-4-yl]oxy]-1-pyrrolidin-1-ylethanone;2,2,2-trifluoroacetic acid has a molecular weight of 475.51 g/mol, XLogP of 2.37, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(oxan-4-ylmethyl)-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepin-4-yl]oxy]-1-pyrrolidin-1-ylethanone;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155845028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).