(E)-3-(1,3-benzodioxol-5-yl)-1-[4-[3-(4-fluorophenyl)triazolo[4,5-d]pyrimidin-7-yl]piperazin-1-yl]prop-2-en-1-one

C24H20FN7O3 — CID 97288951

IUPAC(E)-3-(1,3-benzodioxol-5-yl)-1-[4-[3-(4-fluorophenyl)triazolo[4,5-d]pyrimidin-7-yl]piperazin-1-yl]prop-2-en-1-one
SMILESO=C(/C=C/c1ccc2c(c1)OCO2)N1CCN(c2ncnc3c2nnn3-c2ccc(F)cc2)CC1
InChIInChI=1S/C24H20FN7O3/c25-17-3-5-18(6-4-17)32-24-22(28-29-32)23(26-14-27-24)31-11-9-30(10-12-31)21(33)8-2-16-1-7-19-20(13-16)35-15-34-19/h1-8,13-14H,9-12,15H2/b8-2+
InChIKeyKKDQUOSPSCIBCW-KRXBUXKQSA-N
MW473.47 g/mol
LogP2.44
Rot. Bonds4

About (E)-3-(1,3-benzodioxol-5-yl)-1-[4-[3-(4-fluorophenyl)triazolo[4,5-d]pyrimidin-7-yl]piperazin-1-yl]prop-2-en-1-one

(E)-3-(1,3-benzodioxol-5-yl)-1-[4-[3-(4-fluorophenyl)triazolo[4,5-d]pyrimidin-7-yl]piperazin-1-yl]prop-2-en-1-one (PubChem CID 97288951) has the molecular formula C24H20FN7O3 and a molecular weight of 473.47 g/mol. Its IUPAC name is (E)-3-(1,3-benzodioxol-5-yl)-1-[4-[3-(4-fluorophenyl)triazolo[4,5-d]pyrimidin-7-yl]piperazin-1-yl]prop-2-en-1-one.

Molecular Properties

Compound Name(E)-3-(1,3-benzodioxol-5-yl)-1-[4-[3-(4-fluorophenyl)triazolo[4,5-d]pyrimidin-7-yl]piperazin-1-yl]prop-2-en-1-one
PubChem CID97288951
Molecular FormulaC24H20FN7O3
Molecular Weight473.47 g/mol
Exact Mass473.16
IUPAC Name(E)-3-(1,3-benzodioxol-5-yl)-1-[4-[3-(4-fluorophenyl)triazolo[4,5-d]pyrimidin-7-yl]piperazin-1-yl]prop-2-en-1-one
SMILESO=C(/C=C/c1ccc2c(c1)OCO2)N1CCN(c2ncnc3c2nnn3-c2ccc(F)cc2)CC1
InChIInChI=1S/C24H20FN7O3/c25-17-3-5-18(6-4-17)32-24-22(28-29-32)23(26-14-27-24)31-11-9-30(10-12-31)21(33)8-2-16-1-7-19-20(13-16)35-15-34-19/h1-8,13-14H,9-12,15H2/b8-2+
InChIKeyKKDQUOSPSCIBCW-KRXBUXKQSA-N
XLogP2.44
TPSA98.50 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.47
LogP ≤ 52.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze (E)-3-(1,3-benzodioxol-5-yl)-1-[4-[3-(4-fluorophenyl)triazolo[4,5-d]pyrimidin-7-yl]piperazin-1-yl]prop-2-en-1-one with MolForge

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Related Compounds

1-[4-[3-(4-methylphenyl)triazolo[4,5-d]pyrimidin-7-yl]piperazin-1-yl]-3-phenylprop-2-en-1-one
CID 71961970
1-[4-[3-(4-fluorophenyl)triazolo[4,5-d]pyrimidin-7-yl]piperazin-1-yl]-2-phenylethanone
CID 22585301
(E)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-[4-(4-fluorophenyl)piperazin-1-yl]prop-2-en-1-one
CID 6258069
(2E,4E)-5-(1,3-benzodioxol-5-yl)-1-[4-(4-fluorophenyl)piperazin-1-yl]penta-2,4-dien-1-one
CID 172559068
4-chloro-1-[4-[3-(4-fluorophenyl)triazolo[4,5-d]pyrimidin-7-yl]piperazin-1-yl]butan-1-one
CID 42523153
4-bromo-1-[4-[3-(4-fluorophenyl)triazolo[4,5-d]pyrimidin-7-yl]piperazin-1-yl]butan-1-one
CID 42523173
6-[4-[(E)-3-(1,3-benzodioxol-5-yl)prop-2-enoyl]piperazin-1-yl]-2H-1,2,4-triazine-3,5-dione
CID 2362040
(E)-3-(1,3-benzodioxol-5-yl)-1-[4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]prop-2-en-1-one
CID 171346732
(E)-3-(1,3-benzodioxol-5-yl)-1-[4-(4-fluorophenyl)sulfonyl-1,4-diazepan-1-yl]prop-2-en-1-one
CID 31793807
(Z)-3-(1,3-benzodioxol-5-yl)-1-[4-(6-fluoro-1,3-benzothiazol-2-yl)piperazin-1-yl]prop-2-en-1-one
CID 43982287
(E)-1-(azepan-1-yl)-3-(1,3-benzodioxol-5-yl)prop-2-en-1-one
CID 6176841
[4-[3-(4-fluorophenyl)triazolo[4,5-d]pyrimidin-7-yl]piperazin-1-yl]-(3-methoxyphenyl)methanone
CID 22585279

Frequently Asked Questions

What is the IUPAC name of (E)-3-(1,3-benzodioxol-5-yl)-1-[4-[3-(4-fluorophenyl)triazolo[4,5-d]pyrimidin-7-yl]piperazin-1-yl]prop-2-en-1-one?
The IUPAC name of (E)-3-(1,3-benzodioxol-5-yl)-1-[4-[3-(4-fluorophenyl)triazolo[4,5-d]pyrimidin-7-yl]piperazin-1-yl]prop-2-en-1-one (CID 97288951) is (E)-3-(1,3-benzodioxol-5-yl)-1-[4-[3-(4-fluorophenyl)triazolo[4,5-d]pyrimidin-7-yl]piperazin-1-yl]prop-2-en-1-one.
What is the SMILES notation for (E)-3-(1,3-benzodioxol-5-yl)-1-[4-[3-(4-fluorophenyl)triazolo[4,5-d]pyrimidin-7-yl]piperazin-1-yl]prop-2-en-1-one?
The canonical SMILES for (E)-3-(1,3-benzodioxol-5-yl)-1-[4-[3-(4-fluorophenyl)triazolo[4,5-d]pyrimidin-7-yl]piperazin-1-yl]prop-2-en-1-one is O=C(/C=C/c1ccc2c(c1)OCO2)N1CCN(c2ncnc3c2nnn3-c2ccc(F)cc2)CC1.
What is the InChIKey of (E)-3-(1,3-benzodioxol-5-yl)-1-[4-[3-(4-fluorophenyl)triazolo[4,5-d]pyrimidin-7-yl]piperazin-1-yl]prop-2-en-1-one?
The InChIKey is KKDQUOSPSCIBCW-KRXBUXKQSA-N. The full InChI is InChI=1S/C24H20FN7O3/c25-17-3-5-18(6-4-17)32-24-22(28-29-32)23(26-14-27-24)31-11-9-30(10-12-31)21(33)8-2-16-1-7-19-20(13-16)35-15-34-19/h1-8,13-14H,9-12,15H2/b8-2+.
What are the key properties of (E)-3-(1,3-benzodioxol-5-yl)-1-[4-[3-(4-fluorophenyl)triazolo[4,5-d]pyrimidin-7-yl]piperazin-1-yl]prop-2-en-1-one?
(E)-3-(1,3-benzodioxol-5-yl)-1-[4-[3-(4-fluorophenyl)triazolo[4,5-d]pyrimidin-7-yl]piperazin-1-yl]prop-2-en-1-one has a molecular weight of 473.47 g/mol, XLogP of 2.44, 4 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(1,3-benzodioxol-5-yl)-1-[4-[3-(4-fluorophenyl)triazolo[4,5-d]pyrimidin-7-yl]piperazin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 97288951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).