6,8-Difluoro-1-(2-fluoroethyl)-3-[3-(4-methoxyphenyl)prop-2-enoyl]-7-(4-methylpiperazin-1-yl)quinolin-4-one

C26H26F3N3O3 — CID 175029806

IUPAC6,8-difluoro-1-(2-fluoroethyl)-3-[3-(4-methoxyphenyl)prop-2-enoyl]-7-(4-methylpiperazin-1-yl)quinolin-4-one
SMILESCN1CCN(CC1)C2=C(C=C3C(=C2F)N(C=C(C3=O)C(=O)C=CC4=CC=C(C=C4)OC)CCF)F
InChIInChI=1S/C26H26F3N3O3/c1-30-11-13-31(14-12-30)25-21(28)15-19-24(23(25)29)32(10-9-27)16-20(26(19)34)22(33)8-5-17-3-6-18(35-2)7-4-17/h3-8,15-16H,9-14H2,1-2H3
InChIKeyQQLMMFYATUNBLI-UHFFFAOYSA-N
MW485.50 g/mol
LogP3.80
Rot. Bonds7

About 6,8-Difluoro-1-(2-fluoroethyl)-3-[3-(4-methoxyphenyl)prop-2-enoyl]-7-(4-methylpiperazin-1-yl)quinolin-4-one

6,8-Difluoro-1-(2-fluoroethyl)-3-[3-(4-methoxyphenyl)prop-2-enoyl]-7-(4-methylpiperazin-1-yl)quinolin-4-one (PubChem CID 175029806) has the molecular formula C26H26F3N3O3 and a molecular weight of 485.50 g/mol. Its IUPAC name is 6,8-difluoro-1-(2-fluoroethyl)-3-[3-(4-methoxyphenyl)prop-2-enoyl]-7-(4-methylpiperazin-1-yl)quinolin-4-one.

Molecular Properties

Compound Name6,8-Difluoro-1-(2-fluoroethyl)-3-[3-(4-methoxyphenyl)prop-2-enoyl]-7-(4-methylpiperazin-1-yl)quinolin-4-one
PubChem CID175029806
Molecular FormulaC26H26F3N3O3
Molecular Weight485.50 g/mol
Exact Mass485.19
IUPAC Name6,8-difluoro-1-(2-fluoroethyl)-3-[3-(4-methoxyphenyl)prop-2-enoyl]-7-(4-methylpiperazin-1-yl)quinolin-4-one
SMILESCN1CCN(CC1)C2=C(C=C3C(=C2F)N(C=C(C3=O)C(=O)C=CC4=CC=C(C=C4)OC)CCF)F
InChIInChI=1S/C26H26F3N3O3/c1-30-11-13-31(14-12-30)25-21(28)15-19-24(23(25)29)32(10-9-27)16-20(26(19)34)22(33)8-5-17-3-6-18(35-2)7-4-17/h3-8,15-16H,9-14H2,1-2H3
InChIKeyQQLMMFYATUNBLI-UHFFFAOYSA-N
XLogP3.80
TPSA53.10 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms35
Complexity822

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.50
LogP ≤ 53.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6,8-Difluoro-1-(2-fluoroethyl)-3-[3-(4-methoxyphenyl)prop-2-enoyl]-7-(4-methylpiperazin-1-yl)quinolin-4-one?
The IUPAC name of 6,8-Difluoro-1-(2-fluoroethyl)-3-[3-(4-methoxyphenyl)prop-2-enoyl]-7-(4-methylpiperazin-1-yl)quinolin-4-one (CID 175029806) is 6,8-difluoro-1-(2-fluoroethyl)-3-[3-(4-methoxyphenyl)prop-2-enoyl]-7-(4-methylpiperazin-1-yl)quinolin-4-one.
What is the SMILES notation for 6,8-Difluoro-1-(2-fluoroethyl)-3-[3-(4-methoxyphenyl)prop-2-enoyl]-7-(4-methylpiperazin-1-yl)quinolin-4-one?
The canonical SMILES for 6,8-Difluoro-1-(2-fluoroethyl)-3-[3-(4-methoxyphenyl)prop-2-enoyl]-7-(4-methylpiperazin-1-yl)quinolin-4-one is CN1CCN(CC1)C2=C(C=C3C(=C2F)N(C=C(C3=O)C(=O)C=CC4=CC=C(C=C4)OC)CCF)F.
What is the InChIKey of 6,8-Difluoro-1-(2-fluoroethyl)-3-[3-(4-methoxyphenyl)prop-2-enoyl]-7-(4-methylpiperazin-1-yl)quinolin-4-one?
The InChIKey is QQLMMFYATUNBLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26F3N3O3/c1-30-11-13-31(14-12-30)25-21(28)15-19-24(23(25)29)32(10-9-27)16-20(26(19)34)22(33)8-5-17-3-6-18(35-2)7-4-17/h3-8,15-16H,9-14H2,1-2H3.
What are the key properties of 6,8-Difluoro-1-(2-fluoroethyl)-3-[3-(4-methoxyphenyl)prop-2-enoyl]-7-(4-methylpiperazin-1-yl)quinolin-4-one?
6,8-Difluoro-1-(2-fluoroethyl)-3-[3-(4-methoxyphenyl)prop-2-enoyl]-7-(4-methylpiperazin-1-yl)quinolin-4-one has a molecular weight of 485.50 g/mol, XLogP of 3.80, 7 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 6,8-Difluoro-1-(2-fluoroethyl)-3-[3-(4-methoxyphenyl)prop-2-enoyl]-7-(4-methylpiperazin-1-yl)quinolin-4-one is sourced from PubChem (CID 175029806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).