7-[3-(4-benzylpiperidin-1-yl)propoxy]-2,5-dihydrotriazolo[4,5-c][1]benzazepine-4,10-dione;2,2,2-trifluoroacetic acid

C27H28F3N5O5 — CID 18697824

IUPAC7-[3-(4-benzylpiperidin-1-yl)propoxy]-2,5-dihydrotriazolo[4,5-c][1]benzazepine-4,10-dione;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.O=c1[nH]c2cc(OCCCN3CCC(Cc4ccccc4)CC3)ccc2c(=O)c2n[nH]nc12
InChIInChI=1S/C25H27N5O3.C2HF3O2/c31-24-20-8-7-19(16-21(20)26-25(32)23-22(24)27-29-28-23)33-14-4-11-30-12-9-18(10-13-30)15-17-5-2-1-3-6-17;3-2(4,5)1(6)7/h1-3,5-8,16,18H,4,9-15H2,(H,26,32)(H,27,28,29);(H,6,7)
InChIKeyRXKPJPYYGVZHBQ-UHFFFAOYSA-N
MW559.55 g/mol
LogP3.52
Rot. Bonds7

About 7-[3-(4-benzylpiperidin-1-yl)propoxy]-2,5-dihydrotriazolo[4,5-c][1]benzazepine-4,10-dione;2,2,2-trifluoroacetic acid

7-[3-(4-benzylpiperidin-1-yl)propoxy]-2,5-dihydrotriazolo[4,5-c][1]benzazepine-4,10-dione;2,2,2-trifluoroacetic acid (PubChem CID 18697824) has the molecular formula C27H28F3N5O5 and a molecular weight of 559.55 g/mol. Its IUPAC name is 7-[3-(4-benzylpiperidin-1-yl)propoxy]-2,5-dihydrotriazolo[4,5-c][1]benzazepine-4,10-dione;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name7-[3-(4-benzylpiperidin-1-yl)propoxy]-2,5-dihydrotriazolo[4,5-c][1]benzazepine-4,10-dione;2,2,2-trifluoroacetic acid
PubChem CID18697824
Molecular FormulaC27H28F3N5O5
Molecular Weight559.55 g/mol
Exact Mass559.20
IUPAC Name7-[3-(4-benzylpiperidin-1-yl)propoxy]-2,5-dihydrotriazolo[4,5-c][1]benzazepine-4,10-dione;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.O=c1[nH]c2cc(OCCCN3CCC(Cc4ccccc4)CC3)ccc2c(=O)c2n[nH]nc12
InChIInChI=1S/C25H27N5O3.C2HF3O2/c31-24-20-8-7-19(16-21(20)26-25(32)23-22(24)27-29-28-23)33-14-4-11-30-12-9-18(10-13-30)15-17-5-2-1-3-6-17;3-2(4,5)1(6)7/h1-3,5-8,16,18H,4,9-15H2,(H,26,32)(H,27,28,29);(H,6,7)
InChIKeyRXKPJPYYGVZHBQ-UHFFFAOYSA-N
XLogP3.52
TPSA141.27 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500559.55
LogP ≤ 53.52
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 7-[3-(4-benzylpiperidin-1-yl)propoxy]-2,5-dihydrotriazolo[4,5-c][1]benzazepine-4,10-dione;2,2,2-trifluoroacetic acid?
The IUPAC name of 7-[3-(4-benzylpiperidin-1-yl)propoxy]-2,5-dihydrotriazolo[4,5-c][1]benzazepine-4,10-dione;2,2,2-trifluoroacetic acid (CID 18697824) is 7-[3-(4-benzylpiperidin-1-yl)propoxy]-2,5-dihydrotriazolo[4,5-c][1]benzazepine-4,10-dione;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 7-[3-(4-benzylpiperidin-1-yl)propoxy]-2,5-dihydrotriazolo[4,5-c][1]benzazepine-4,10-dione;2,2,2-trifluoroacetic acid?
The canonical SMILES for 7-[3-(4-benzylpiperidin-1-yl)propoxy]-2,5-dihydrotriazolo[4,5-c][1]benzazepine-4,10-dione;2,2,2-trifluoroacetic acid is O=C(O)C(F)(F)F.O=c1[nH]c2cc(OCCCN3CCC(Cc4ccccc4)CC3)ccc2c(=O)c2n[nH]nc12.
What is the InChIKey of 7-[3-(4-benzylpiperidin-1-yl)propoxy]-2,5-dihydrotriazolo[4,5-c][1]benzazepine-4,10-dione;2,2,2-trifluoroacetic acid?
The InChIKey is RXKPJPYYGVZHBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27N5O3.C2HF3O2/c31-24-20-8-7-19(16-21(20)26-25(32)23-22(24)27-29-28-23)33-14-4-11-30-12-9-18(10-13-30)15-17-5-2-1-3-6-17;3-2(4,5)1(6)7/h1-3,5-8,16,18H,4,9-15H2,(H,26,32)(H,27,28,29);(H,6,7).
What are the key properties of 7-[3-(4-benzylpiperidin-1-yl)propoxy]-2,5-dihydrotriazolo[4,5-c][1]benzazepine-4,10-dione;2,2,2-trifluoroacetic acid?
7-[3-(4-benzylpiperidin-1-yl)propoxy]-2,5-dihydrotriazolo[4,5-c][1]benzazepine-4,10-dione;2,2,2-trifluoroacetic acid has a molecular weight of 559.55 g/mol, XLogP of 3.52, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[3-(4-benzylpiperidin-1-yl)propoxy]-2,5-dihydrotriazolo[4,5-c][1]benzazepine-4,10-dione;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 18697824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).