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

C26H25ClFN5O2S — CID 23767461

IUPAC3-[(2-chloro-4-fluorophenyl)methylsulfanylmethyl]-7-(4-pyridin-2-ylpiperazine-1-carbonyl)-3,4-dihydro-1H-quinoxalin-2-one
SMILESO=C1Nc2cc(C(=O)N3CCN(c4ccccn4)CC3)ccc2NC1CSCc1ccc(F)cc1Cl
InChIInChI=1S/C26H25ClFN5O2S/c27-20-14-19(28)6-4-18(20)15-36-16-23-25(34)31-22-13-17(5-7-21(22)30-23)26(35)33-11-9-32(10-12-33)24-3-1-2-8-29-24/h1-8,13-14,23,30H,9-12,15-16H2,(H,31,34)
InChIKeyWXRCYYKPRKRCNH-UHFFFAOYSA-N
MW526.04 g/mol
LogP4.50
Rot. Bonds6

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

3-[(2-chloro-4-fluorophenyl)methylsulfanylmethyl]-7-(4-pyridin-2-ylpiperazine-1-carbonyl)-3,4-dihydro-1H-quinoxalin-2-one (PubChem CID 23767461) has the molecular formula C26H25ClFN5O2S and a molecular weight of 526.04 g/mol. Its IUPAC name is 3-[(2-chloro-4-fluorophenyl)methylsulfanylmethyl]-7-(4-pyridin-2-ylpiperazine-1-carbonyl)-3,4-dihydro-1H-quinoxalin-2-one.

Molecular Properties

Compound Name3-[(2-chloro-4-fluorophenyl)methylsulfanylmethyl]-7-(4-pyridin-2-ylpiperazine-1-carbonyl)-3,4-dihydro-1H-quinoxalin-2-one
PubChem CID23767461
Molecular FormulaC26H25ClFN5O2S
Molecular Weight526.04 g/mol
Exact Mass525.14
IUPAC Name3-[(2-chloro-4-fluorophenyl)methylsulfanylmethyl]-7-(4-pyridin-2-ylpiperazine-1-carbonyl)-3,4-dihydro-1H-quinoxalin-2-one
SMILESO=C1Nc2cc(C(=O)N3CCN(c4ccccn4)CC3)ccc2NC1CSCc1ccc(F)cc1Cl
InChIInChI=1S/C26H25ClFN5O2S/c27-20-14-19(28)6-4-18(20)15-36-16-23-25(34)31-22-13-17(5-7-21(22)30-23)26(35)33-11-9-32(10-12-33)24-3-1-2-8-29-24/h1-8,13-14,23,30H,9-12,15-16H2,(H,31,34)
InChIKeyWXRCYYKPRKRCNH-UHFFFAOYSA-N
XLogP4.50
TPSA77.57 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500526.04
LogP ≤ 54.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

3-[(2-fluorophenyl)methylsulfanylmethyl]-7-(4-phenylpiperazine-1-carbonyl)-3,4-dihydro-1H-quinoxalin-2-one
CID 20967295
3-[(2-fluorophenyl)methylsulfanylmethyl]-7-[4-(2-fluorophenyl)piperazine-1-carbonyl]-3,4-dihydro-1H-quinoxalin-2-one
CID 20967299
3-[(2-chloro-6-fluorophenyl)methylsulfanylmethyl]-7-(1,4-dioxa-8-azaspiro[4.5]decane-8-carbonyl)-3,4-dihydro-1H-quinoxalin-2-one
CID 20967540
3-[(2-chloro-4-fluorophenyl)methylsulfonylmethyl]-7-[4-(2,5-dimethylphenyl)piperazine-1-carbonyl]-3,4-dihydro-1H-quinoxalin-2-one
CID 23821718
1-[(2-chloro-4-fluorophenyl)methyl]-4-pyridin-2-ylpiperazine
CID 17376667
(6aS)-3-(4-pyridin-2-ylpiperazine-1-carbonyl)-5,6a,7,8,9,10-hexahydropyrido[1,2-a]quinoxalin-6-one
CID 92726222
(3S)-7-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1-carbonyl]-3-[(2-chloro-4-fluorophenyl)methylsulfonylmethyl]-3,4-dihydro-1H-quinoxalin-2-one
CID 98366475
(2E)-2-[(2-chlorophenyl)methylidene]-6-(4-pyridin-2-ylpiperazine-1-carbonyl)-4H-1,4-benzothiazin-3-one
CID 6000737
(3-chloro-4-pyrrolidin-1-ylphenyl)-(4-pyridin-2-ylpiperazin-1-yl)methanone
CID 131917647
[2-[(4-fluorophenyl)methylamino]-4-pyridinyl]-(4-pyridin-2-ylpiperazin-1-yl)methanone
CID 109170652
7-(1,4-dioxa-8-azaspiro[4.5]decane-8-carbonyl)-3-[(4-methylphenyl)methylsulfanylmethyl]-3,4-dihydro-1H-quinoxalin-2-one
CID 23882486
[3-(3-fluorophenyl)-1H-pyrazol-5-yl]-(4-pyridin-2-ylpiperazin-1-yl)methanone
CID 71802804

Frequently Asked Questions

What is the IUPAC name of 3-[(2-chloro-4-fluorophenyl)methylsulfanylmethyl]-7-(4-pyridin-2-ylpiperazine-1-carbonyl)-3,4-dihydro-1H-quinoxalin-2-one?
The IUPAC name of 3-[(2-chloro-4-fluorophenyl)methylsulfanylmethyl]-7-(4-pyridin-2-ylpiperazine-1-carbonyl)-3,4-dihydro-1H-quinoxalin-2-one (CID 23767461) is 3-[(2-chloro-4-fluorophenyl)methylsulfanylmethyl]-7-(4-pyridin-2-ylpiperazine-1-carbonyl)-3,4-dihydro-1H-quinoxalin-2-one.
What is the SMILES notation for 3-[(2-chloro-4-fluorophenyl)methylsulfanylmethyl]-7-(4-pyridin-2-ylpiperazine-1-carbonyl)-3,4-dihydro-1H-quinoxalin-2-one?
The canonical SMILES for 3-[(2-chloro-4-fluorophenyl)methylsulfanylmethyl]-7-(4-pyridin-2-ylpiperazine-1-carbonyl)-3,4-dihydro-1H-quinoxalin-2-one is O=C1Nc2cc(C(=O)N3CCN(c4ccccn4)CC3)ccc2NC1CSCc1ccc(F)cc1Cl.
What is the InChIKey of 3-[(2-chloro-4-fluorophenyl)methylsulfanylmethyl]-7-(4-pyridin-2-ylpiperazine-1-carbonyl)-3,4-dihydro-1H-quinoxalin-2-one?
The InChIKey is WXRCYYKPRKRCNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25ClFN5O2S/c27-20-14-19(28)6-4-18(20)15-36-16-23-25(34)31-22-13-17(5-7-21(22)30-23)26(35)33-11-9-32(10-12-33)24-3-1-2-8-29-24/h1-8,13-14,23,30H,9-12,15-16H2,(H,31,34).
What are the key properties of 3-[(2-chloro-4-fluorophenyl)methylsulfanylmethyl]-7-(4-pyridin-2-ylpiperazine-1-carbonyl)-3,4-dihydro-1H-quinoxalin-2-one?
3-[(2-chloro-4-fluorophenyl)methylsulfanylmethyl]-7-(4-pyridin-2-ylpiperazine-1-carbonyl)-3,4-dihydro-1H-quinoxalin-2-one has a molecular weight of 526.04 g/mol, XLogP of 4.50, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-chloro-4-fluorophenyl)methylsulfanylmethyl]-7-(4-pyridin-2-ylpiperazine-1-carbonyl)-3,4-dihydro-1H-quinoxalin-2-one is sourced from PubChem (CID 23767461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).