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

C22H24F6N6O7 — CID 18697773

IUPAC7-[3-(4-methylpiperazin-1-yl)propoxy]-2,5-dihydrotriazolo[4,5-c][1]benzazepine-4,10-dione;bis(2,2,2-trifluoroacetic acid)
SMILESCN1CCN(CCCOc2ccc3c(=O)c4n[nH]nc4c(=O)[nH]c3c2)CC1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C18H22N6O3.2C2HF3O2/c1-23-6-8-24(9-7-23)5-2-10-27-12-3-4-13-14(11-12)19-18(26)16-15(17(13)25)20-22-21-16;2*3-2(4,5)1(6)7/h3-4,11H,2,5-10H2,1H3,(H,19,26)(H,20,21,22);2*(H,6,7)
InChIKeyMEQLRANLUGQSCD-UHFFFAOYSA-N
MW598.46 g/mol
LogP1.44
Rot. Bonds5

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

7-[3-(4-methylpiperazin-1-yl)propoxy]-2,5-dihydrotriazolo[4,5-c][1]benzazepine-4,10-dione;bis(2,2,2-trifluoroacetic acid) (PubChem CID 18697773) has the molecular formula C22H24F6N6O7 and a molecular weight of 598.46 g/mol. Its IUPAC name is 7-[3-(4-methylpiperazin-1-yl)propoxy]-2,5-dihydrotriazolo[4,5-c][1]benzazepine-4,10-dione;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

Compound Name7-[3-(4-methylpiperazin-1-yl)propoxy]-2,5-dihydrotriazolo[4,5-c][1]benzazepine-4,10-dione;bis(2,2,2-trifluoroacetic acid)
PubChem CID18697773
Molecular FormulaC22H24F6N6O7
Molecular Weight598.46 g/mol
Exact Mass598.16
IUPAC Name7-[3-(4-methylpiperazin-1-yl)propoxy]-2,5-dihydrotriazolo[4,5-c][1]benzazepine-4,10-dione;bis(2,2,2-trifluoroacetic acid)
SMILESCN1CCN(CCCOc2ccc3c(=O)c4n[nH]nc4c(=O)[nH]c3c2)CC1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C18H22N6O3.2C2HF3O2/c1-23-6-8-24(9-7-23)5-2-10-27-12-3-4-13-14(11-12)19-18(26)16-15(17(13)25)20-22-21-16;2*3-2(4,5)1(6)7/h3-4,11H,2,5-10H2,1H3,(H,19,26)(H,20,21,22);2*(H,6,7)
InChIKeyMEQLRANLUGQSCD-UHFFFAOYSA-N
XLogP1.44
TPSA181.81 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500598.46
LogP ≤ 51.44
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

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-methylpiperazin-1-yl)propoxy]-2,5-dihydrotriazolo[4,5-c][1]benzazepine-4,10-dione;bis(2,2,2-trifluoroacetic acid)?
The IUPAC name of 7-[3-(4-methylpiperazin-1-yl)propoxy]-2,5-dihydrotriazolo[4,5-c][1]benzazepine-4,10-dione;bis(2,2,2-trifluoroacetic acid) (CID 18697773) is 7-[3-(4-methylpiperazin-1-yl)propoxy]-2,5-dihydrotriazolo[4,5-c][1]benzazepine-4,10-dione;bis(2,2,2-trifluoroacetic acid).
What is the SMILES notation for 7-[3-(4-methylpiperazin-1-yl)propoxy]-2,5-dihydrotriazolo[4,5-c][1]benzazepine-4,10-dione;bis(2,2,2-trifluoroacetic acid)?
The canonical SMILES for 7-[3-(4-methylpiperazin-1-yl)propoxy]-2,5-dihydrotriazolo[4,5-c][1]benzazepine-4,10-dione;bis(2,2,2-trifluoroacetic acid) is CN1CCN(CCCOc2ccc3c(=O)c4n[nH]nc4c(=O)[nH]c3c2)CC1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.
What is the InChIKey of 7-[3-(4-methylpiperazin-1-yl)propoxy]-2,5-dihydrotriazolo[4,5-c][1]benzazepine-4,10-dione;bis(2,2,2-trifluoroacetic acid)?
The InChIKey is MEQLRANLUGQSCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N6O3.2C2HF3O2/c1-23-6-8-24(9-7-23)5-2-10-27-12-3-4-13-14(11-12)19-18(26)16-15(17(13)25)20-22-21-16;2*3-2(4,5)1(6)7/h3-4,11H,2,5-10H2,1H3,(H,19,26)(H,20,21,22);2*(H,6,7).
What are the key properties of 7-[3-(4-methylpiperazin-1-yl)propoxy]-2,5-dihydrotriazolo[4,5-c][1]benzazepine-4,10-dione;bis(2,2,2-trifluoroacetic acid)?
7-[3-(4-methylpiperazin-1-yl)propoxy]-2,5-dihydrotriazolo[4,5-c][1]benzazepine-4,10-dione;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 598.46 g/mol, XLogP of 1.44, 5 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[3-(4-methylpiperazin-1-yl)propoxy]-2,5-dihydrotriazolo[4,5-c][1]benzazepine-4,10-dione;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 18697773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).