3-[(4-fluorophenyl)methylsulfonylmethyl]-7-(4-pyridin-2-ylpiperazine-1-carbonyl)-3,4-dihydro-1H-quinoxalin-2-one

C26H26FN5O4S — CID 20970700

IUPAC3-[(4-fluorophenyl)methylsulfonylmethyl]-7-(4-pyridin-2-ylpiperazine-1-carbonyl)-3,4-dihydro-1H-quinoxalin-2-one
SMILESO=C1Nc2cc(C(=O)N3CCN(c4ccccn4)CC3)ccc2NC1CS(=O)(=O)Cc1ccc(F)cc1
InChIInChI=1S/C26H26FN5O4S/c27-20-7-4-18(5-8-20)16-37(35,36)17-23-25(33)30-22-15-19(6-9-21(22)29-23)26(34)32-13-11-31(12-14-32)24-3-1-2-10-28-24/h1-10,15,23,29H,11-14,16-17H2,(H,30,33)
InChIKeyBKSOCHNZKCQTHH-UHFFFAOYSA-N
MW523.59 g/mol
LogP2.53
Rot. Bonds6

About 3-[(4-fluorophenyl)methylsulfonylmethyl]-7-(4-pyridin-2-ylpiperazine-1-carbonyl)-3,4-dihydro-1H-quinoxalin-2-one

3-[(4-fluorophenyl)methylsulfonylmethyl]-7-(4-pyridin-2-ylpiperazine-1-carbonyl)-3,4-dihydro-1H-quinoxalin-2-one (PubChem CID 20970700) has the molecular formula C26H26FN5O4S and a molecular weight of 523.59 g/mol. Its IUPAC name is 3-[(4-fluorophenyl)methylsulfonylmethyl]-7-(4-pyridin-2-ylpiperazine-1-carbonyl)-3,4-dihydro-1H-quinoxalin-2-one.

Molecular Properties

Compound Name3-[(4-fluorophenyl)methylsulfonylmethyl]-7-(4-pyridin-2-ylpiperazine-1-carbonyl)-3,4-dihydro-1H-quinoxalin-2-one
PubChem CID20970700
Molecular FormulaC26H26FN5O4S
Molecular Weight523.59 g/mol
Exact Mass523.17
IUPAC Name3-[(4-fluorophenyl)methylsulfonylmethyl]-7-(4-pyridin-2-ylpiperazine-1-carbonyl)-3,4-dihydro-1H-quinoxalin-2-one
SMILESO=C1Nc2cc(C(=O)N3CCN(c4ccccn4)CC3)ccc2NC1CS(=O)(=O)Cc1ccc(F)cc1
InChIInChI=1S/C26H26FN5O4S/c27-20-7-4-18(5-8-20)16-37(35,36)17-23-25(33)30-22-15-19(6-9-21(22)29-23)26(34)32-13-11-31(12-14-32)24-3-1-2-10-28-24/h1-10,15,23,29H,11-14,16-17H2,(H,30,33)
InChIKeyBKSOCHNZKCQTHH-UHFFFAOYSA-N
XLogP2.53
TPSA111.71 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500523.59
LogP ≤ 52.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-[(4-fluorophenyl)methylsulfonylmethyl]-7-(4-pyridin-2-ylpiperazine-1-carbonyl)-3,4-dihydro-1H-quinoxalin-2-one?
The IUPAC name of 3-[(4-fluorophenyl)methylsulfonylmethyl]-7-(4-pyridin-2-ylpiperazine-1-carbonyl)-3,4-dihydro-1H-quinoxalin-2-one (CID 20970700) is 3-[(4-fluorophenyl)methylsulfonylmethyl]-7-(4-pyridin-2-ylpiperazine-1-carbonyl)-3,4-dihydro-1H-quinoxalin-2-one.
What is the SMILES notation for 3-[(4-fluorophenyl)methylsulfonylmethyl]-7-(4-pyridin-2-ylpiperazine-1-carbonyl)-3,4-dihydro-1H-quinoxalin-2-one?
The canonical SMILES for 3-[(4-fluorophenyl)methylsulfonylmethyl]-7-(4-pyridin-2-ylpiperazine-1-carbonyl)-3,4-dihydro-1H-quinoxalin-2-one is O=C1Nc2cc(C(=O)N3CCN(c4ccccn4)CC3)ccc2NC1CS(=O)(=O)Cc1ccc(F)cc1.
What is the InChIKey of 3-[(4-fluorophenyl)methylsulfonylmethyl]-7-(4-pyridin-2-ylpiperazine-1-carbonyl)-3,4-dihydro-1H-quinoxalin-2-one?
The InChIKey is BKSOCHNZKCQTHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26FN5O4S/c27-20-7-4-18(5-8-20)16-37(35,36)17-23-25(33)30-22-15-19(6-9-21(22)29-23)26(34)32-13-11-31(12-14-32)24-3-1-2-10-28-24/h1-10,15,23,29H,11-14,16-17H2,(H,30,33).
What are the key properties of 3-[(4-fluorophenyl)methylsulfonylmethyl]-7-(4-pyridin-2-ylpiperazine-1-carbonyl)-3,4-dihydro-1H-quinoxalin-2-one?
3-[(4-fluorophenyl)methylsulfonylmethyl]-7-(4-pyridin-2-ylpiperazine-1-carbonyl)-3,4-dihydro-1H-quinoxalin-2-one has a molecular weight of 523.59 g/mol, XLogP of 2.53, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-fluorophenyl)methylsulfonylmethyl]-7-(4-pyridin-2-ylpiperazine-1-carbonyl)-3,4-dihydro-1H-quinoxalin-2-one is sourced from PubChem (CID 20970700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).