4-[2-[[(4-fluorophenyl)-phenylmethyl]-methylamino]acetyl]-3,3-dimethyl-1H-quinoxalin-2-one

C26H26FN3O2 — CID 16609221

IUPAC4-[2-[[(4-fluorophenyl)-phenylmethyl]-methylamino]acetyl]-3,3-dimethyl-1H-quinoxalin-2-one
SMILESCN(CC(=O)N1c2ccccc2NC(=O)C1(C)C)C(c1ccccc1)c1ccc(F)cc1
InChIInChI=1S/C26H26FN3O2/c1-26(2)25(32)28-21-11-7-8-12-22(21)30(26)23(31)17-29(3)24(18-9-5-4-6-10-18)19-13-15-20(27)16-14-19/h4-16,24H,17H2,1-3H3,(H,28,32)
InChIKeyVZPMKDGOYUASHL-UHFFFAOYSA-N
MW431.51 g/mol
LogP4.61
Rot. Bonds5

About 4-[2-[[(4-fluorophenyl)-phenylmethyl]-methylamino]acetyl]-3,3-dimethyl-1H-quinoxalin-2-one

4-[2-[[(4-fluorophenyl)-phenylmethyl]-methylamino]acetyl]-3,3-dimethyl-1H-quinoxalin-2-one (PubChem CID 16609221) has the molecular formula C26H26FN3O2 and a molecular weight of 431.51 g/mol. Its IUPAC name is 4-[2-[[(4-fluorophenyl)-phenylmethyl]-methylamino]acetyl]-3,3-dimethyl-1H-quinoxalin-2-one.

Molecular Properties

Compound Name4-[2-[[(4-fluorophenyl)-phenylmethyl]-methylamino]acetyl]-3,3-dimethyl-1H-quinoxalin-2-one
PubChem CID16609221
Molecular FormulaC26H26FN3O2
Molecular Weight431.51 g/mol
Exact Mass431.20
IUPAC Name4-[2-[[(4-fluorophenyl)-phenylmethyl]-methylamino]acetyl]-3,3-dimethyl-1H-quinoxalin-2-one
SMILESCN(CC(=O)N1c2ccccc2NC(=O)C1(C)C)C(c1ccccc1)c1ccc(F)cc1
InChIInChI=1S/C26H26FN3O2/c1-26(2)25(32)28-21-11-7-8-12-22(21)30(26)23(31)17-29(3)24(18-9-5-4-6-10-18)19-13-15-20(27)16-14-19/h4-16,24H,17H2,1-3H3,(H,28,32)
InChIKeyVZPMKDGOYUASHL-UHFFFAOYSA-N
XLogP4.61
TPSA52.65 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.51
LogP ≤ 54.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-[2-[[(4-fluorophenyl)-phenylmethyl]-methylamino]acetyl]-3,3-dimethyl-1H-quinoxalin-2-one?
The IUPAC name of 4-[2-[[(4-fluorophenyl)-phenylmethyl]-methylamino]acetyl]-3,3-dimethyl-1H-quinoxalin-2-one (CID 16609221) is 4-[2-[[(4-fluorophenyl)-phenylmethyl]-methylamino]acetyl]-3,3-dimethyl-1H-quinoxalin-2-one.
What is the SMILES notation for 4-[2-[[(4-fluorophenyl)-phenylmethyl]-methylamino]acetyl]-3,3-dimethyl-1H-quinoxalin-2-one?
The canonical SMILES for 4-[2-[[(4-fluorophenyl)-phenylmethyl]-methylamino]acetyl]-3,3-dimethyl-1H-quinoxalin-2-one is CN(CC(=O)N1c2ccccc2NC(=O)C1(C)C)C(c1ccccc1)c1ccc(F)cc1.
What is the InChIKey of 4-[2-[[(4-fluorophenyl)-phenylmethyl]-methylamino]acetyl]-3,3-dimethyl-1H-quinoxalin-2-one?
The InChIKey is VZPMKDGOYUASHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26FN3O2/c1-26(2)25(32)28-21-11-7-8-12-22(21)30(26)23(31)17-29(3)24(18-9-5-4-6-10-18)19-13-15-20(27)16-14-19/h4-16,24H,17H2,1-3H3,(H,28,32).
What are the key properties of 4-[2-[[(4-fluorophenyl)-phenylmethyl]-methylamino]acetyl]-3,3-dimethyl-1H-quinoxalin-2-one?
4-[2-[[(4-fluorophenyl)-phenylmethyl]-methylamino]acetyl]-3,3-dimethyl-1H-quinoxalin-2-one has a molecular weight of 431.51 g/mol, XLogP of 4.61, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[[(4-fluorophenyl)-phenylmethyl]-methylamino]acetyl]-3,3-dimethyl-1H-quinoxalin-2-one is sourced from PubChem (CID 16609221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).