3-[2-[4-[(2E)-2-ethenylpenta-2,4-dienyl]piperazin-1-yl]-2-oxoethyl]-5,6-difluoro-4-methyl-1H-quinolin-2-one

C23H25F2N3O2 — CID 177350432

IUPAC3-[2-[4-[(2E)-2-ethenylpenta-2,4-dienyl]piperazin-1-yl]-2-oxoethyl]-5,6-difluoro-4-methyl-1H-quinolin-2-one
SMILESC=C/C=C(\C=C)CN1CCN(C(=O)Cc2c(C)c3c(F)c(F)ccc3[nH]c2=O)CC1
InChIInChI=1S/C23H25F2N3O2/c1-4-6-16(5-2)14-27-9-11-28(12-10-27)20(29)13-17-15(3)21-19(26-23(17)30)8-7-18(24)22(21)25/h4-8H,1-2,9-14H2,3H3,(H,26,30)/b16-6+
InChIKeyQIDPJAWHTHZYRZ-OMCISZLKSA-N
MW413.47 g/mol
LogP3.10
Rot. Bonds6

About 3-[2-[4-[(2E)-2-ethenylpenta-2,4-dienyl]piperazin-1-yl]-2-oxoethyl]-5,6-difluoro-4-methyl-1H-quinolin-2-one

3-[2-[4-[(2E)-2-ethenylpenta-2,4-dienyl]piperazin-1-yl]-2-oxoethyl]-5,6-difluoro-4-methyl-1H-quinolin-2-one (PubChem CID 177350432) has the molecular formula C23H25F2N3O2 and a molecular weight of 413.47 g/mol. Its IUPAC name is 3-[2-[4-[(2E)-2-ethenylpenta-2,4-dienyl]piperazin-1-yl]-2-oxoethyl]-5,6-difluoro-4-methyl-1H-quinolin-2-one.

Molecular Properties

Compound Name3-[2-[4-[(2E)-2-ethenylpenta-2,4-dienyl]piperazin-1-yl]-2-oxoethyl]-5,6-difluoro-4-methyl-1H-quinolin-2-one
PubChem CID177350432
Molecular FormulaC23H25F2N3O2
Molecular Weight413.47 g/mol
Exact Mass413.19
IUPAC Name3-[2-[4-[(2E)-2-ethenylpenta-2,4-dienyl]piperazin-1-yl]-2-oxoethyl]-5,6-difluoro-4-methyl-1H-quinolin-2-one
SMILESC=C/C=C(\C=C)CN1CCN(C(=O)Cc2c(C)c3c(F)c(F)ccc3[nH]c2=O)CC1
InChIInChI=1S/C23H25F2N3O2/c1-4-6-16(5-2)14-27-9-11-28(12-10-27)20(29)13-17-15(3)21-19(26-23(17)30)8-7-18(24)22(21)25/h4-8H,1-2,9-14H2,3H3,(H,26,30)/b16-6+
InChIKeyQIDPJAWHTHZYRZ-OMCISZLKSA-N
XLogP3.10
TPSA56.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.47
LogP ≤ 53.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[2-[4-[(2E)-2-ethenylpenta-2,4-dienyl]piperazin-1-yl]-2-oxoethyl]-5,6-difluoro-4-methyl-1H-quinolin-2-one?
The IUPAC name of 3-[2-[4-[(2E)-2-ethenylpenta-2,4-dienyl]piperazin-1-yl]-2-oxoethyl]-5,6-difluoro-4-methyl-1H-quinolin-2-one (CID 177350432) is 3-[2-[4-[(2E)-2-ethenylpenta-2,4-dienyl]piperazin-1-yl]-2-oxoethyl]-5,6-difluoro-4-methyl-1H-quinolin-2-one.
What is the SMILES notation for 3-[2-[4-[(2E)-2-ethenylpenta-2,4-dienyl]piperazin-1-yl]-2-oxoethyl]-5,6-difluoro-4-methyl-1H-quinolin-2-one?
The canonical SMILES for 3-[2-[4-[(2E)-2-ethenylpenta-2,4-dienyl]piperazin-1-yl]-2-oxoethyl]-5,6-difluoro-4-methyl-1H-quinolin-2-one is C=C/C=C(\C=C)CN1CCN(C(=O)Cc2c(C)c3c(F)c(F)ccc3[nH]c2=O)CC1.
What is the InChIKey of 3-[2-[4-[(2E)-2-ethenylpenta-2,4-dienyl]piperazin-1-yl]-2-oxoethyl]-5,6-difluoro-4-methyl-1H-quinolin-2-one?
The InChIKey is QIDPJAWHTHZYRZ-OMCISZLKSA-N. The full InChI is InChI=1S/C23H25F2N3O2/c1-4-6-16(5-2)14-27-9-11-28(12-10-27)20(29)13-17-15(3)21-19(26-23(17)30)8-7-18(24)22(21)25/h4-8H,1-2,9-14H2,3H3,(H,26,30)/b16-6+.
What are the key properties of 3-[2-[4-[(2E)-2-ethenylpenta-2,4-dienyl]piperazin-1-yl]-2-oxoethyl]-5,6-difluoro-4-methyl-1H-quinolin-2-one?
3-[2-[4-[(2E)-2-ethenylpenta-2,4-dienyl]piperazin-1-yl]-2-oxoethyl]-5,6-difluoro-4-methyl-1H-quinolin-2-one has a molecular weight of 413.47 g/mol, XLogP of 3.10, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[4-[(2E)-2-ethenylpenta-2,4-dienyl]piperazin-1-yl]-2-oxoethyl]-5,6-difluoro-4-methyl-1H-quinolin-2-one is sourced from PubChem (CID 177350432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).