2-(dimethylamino)-N-[[3-[3-(4-fluorophenyl)-7-(4-methylpiperazine-1-carbonyl)quinoxalin-2-yl]phenyl]methyl]acetamide

C31H33FN6O2 — CID 163372194

IUPAC2-(dimethylamino)-N-[[3-[3-(4-fluorophenyl)-7-(4-methylpiperazine-1-carbonyl)quinoxalin-2-yl]phenyl]methyl]acetamide
SMILESCN(C)CC(=O)NCc1cccc(-c2nc3cc(C(=O)N4CCN(C)CC4)ccc3nc2-c2ccc(F)cc2)c1
InChIInChI=1S/C31H33FN6O2/c1-36(2)20-28(39)33-19-21-5-4-6-23(17-21)30-29(22-7-10-25(32)11-8-22)34-26-12-9-24(18-27(26)35-30)31(40)38-15-13-37(3)14-16-38/h4-12,17-18H,13-16,19-20H2,1-3H3,(H,33,39)
InChIKeyZASFTCYTBCTWRN-UHFFFAOYSA-N
MW540.64 g/mol
LogP3.67
Rot. Bonds7

About 2-(dimethylamino)-N-[[3-[3-(4-fluorophenyl)-7-(4-methylpiperazine-1-carbonyl)quinoxalin-2-yl]phenyl]methyl]acetamide

2-(dimethylamino)-N-[[3-[3-(4-fluorophenyl)-7-(4-methylpiperazine-1-carbonyl)quinoxalin-2-yl]phenyl]methyl]acetamide (PubChem CID 163372194) has the molecular formula C31H33FN6O2 and a molecular weight of 540.64 g/mol. Its IUPAC name is 2-(dimethylamino)-N-[[3-[3-(4-fluorophenyl)-7-(4-methylpiperazine-1-carbonyl)quinoxalin-2-yl]phenyl]methyl]acetamide.

Molecular Properties

Compound Name2-(dimethylamino)-N-[[3-[3-(4-fluorophenyl)-7-(4-methylpiperazine-1-carbonyl)quinoxalin-2-yl]phenyl]methyl]acetamide
PubChem CID163372194
Molecular FormulaC31H33FN6O2
Molecular Weight540.64 g/mol
Exact Mass540.26
IUPAC Name2-(dimethylamino)-N-[[3-[3-(4-fluorophenyl)-7-(4-methylpiperazine-1-carbonyl)quinoxalin-2-yl]phenyl]methyl]acetamide
SMILESCN(C)CC(=O)NCc1cccc(-c2nc3cc(C(=O)N4CCN(C)CC4)ccc3nc2-c2ccc(F)cc2)c1
InChIInChI=1S/C31H33FN6O2/c1-36(2)20-28(39)33-19-21-5-4-6-23(17-21)30-29(22-7-10-25(32)11-8-22)34-26-12-9-24(18-27(26)35-30)31(40)38-15-13-37(3)14-16-38/h4-12,17-18H,13-16,19-20H2,1-3H3,(H,33,39)
InChIKeyZASFTCYTBCTWRN-UHFFFAOYSA-N
XLogP3.67
TPSA81.67 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500540.64
LogP ≤ 53.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-(dimethylamino)-N-[[3-[3-(4-fluorophenyl)-7-(4-methylpiperazine-1-carbonyl)quinoxalin-2-yl]phenyl]methyl]acetamide?
The IUPAC name of 2-(dimethylamino)-N-[[3-[3-(4-fluorophenyl)-7-(4-methylpiperazine-1-carbonyl)quinoxalin-2-yl]phenyl]methyl]acetamide (CID 163372194) is 2-(dimethylamino)-N-[[3-[3-(4-fluorophenyl)-7-(4-methylpiperazine-1-carbonyl)quinoxalin-2-yl]phenyl]methyl]acetamide.
What is the SMILES notation for 2-(dimethylamino)-N-[[3-[3-(4-fluorophenyl)-7-(4-methylpiperazine-1-carbonyl)quinoxalin-2-yl]phenyl]methyl]acetamide?
The canonical SMILES for 2-(dimethylamino)-N-[[3-[3-(4-fluorophenyl)-7-(4-methylpiperazine-1-carbonyl)quinoxalin-2-yl]phenyl]methyl]acetamide is CN(C)CC(=O)NCc1cccc(-c2nc3cc(C(=O)N4CCN(C)CC4)ccc3nc2-c2ccc(F)cc2)c1.
What is the InChIKey of 2-(dimethylamino)-N-[[3-[3-(4-fluorophenyl)-7-(4-methylpiperazine-1-carbonyl)quinoxalin-2-yl]phenyl]methyl]acetamide?
The InChIKey is ZASFTCYTBCTWRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H33FN6O2/c1-36(2)20-28(39)33-19-21-5-4-6-23(17-21)30-29(22-7-10-25(32)11-8-22)34-26-12-9-24(18-27(26)35-30)31(40)38-15-13-37(3)14-16-38/h4-12,17-18H,13-16,19-20H2,1-3H3,(H,33,39).
What are the key properties of 2-(dimethylamino)-N-[[3-[3-(4-fluorophenyl)-7-(4-methylpiperazine-1-carbonyl)quinoxalin-2-yl]phenyl]methyl]acetamide?
2-(dimethylamino)-N-[[3-[3-(4-fluorophenyl)-7-(4-methylpiperazine-1-carbonyl)quinoxalin-2-yl]phenyl]methyl]acetamide has a molecular weight of 540.64 g/mol, XLogP of 3.67, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(dimethylamino)-N-[[3-[3-(4-fluorophenyl)-7-(4-methylpiperazine-1-carbonyl)quinoxalin-2-yl]phenyl]methyl]acetamide is sourced from PubChem (CID 163372194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).