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

C27H27FN4O2S — CID 20967295

IUPAC3-[(2-fluorophenyl)methylsulfanylmethyl]-7-(4-phenylpiperazine-1-carbonyl)-3,4-dihydro-1H-quinoxalin-2-one
SMILESO=C1Nc2cc(C(=O)N3CCN(c4ccccc4)CC3)ccc2NC1CSCc1ccccc1F
InChIInChI=1S/C27H27FN4O2S/c28-22-9-5-4-6-20(22)17-35-18-25-26(33)30-24-16-19(10-11-23(24)29-25)27(34)32-14-12-31(13-15-32)21-7-2-1-3-8-21/h1-11,16,25,29H,12-15,17-18H2,(H,30,33)
InChIKeyDRPWUJDKQLKVFW-UHFFFAOYSA-N
MW490.60 g/mol
LogP4.45
Rot. Bonds6

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

3-[(2-fluorophenyl)methylsulfanylmethyl]-7-(4-phenylpiperazine-1-carbonyl)-3,4-dihydro-1H-quinoxalin-2-one (PubChem CID 20967295) has the molecular formula C27H27FN4O2S and a molecular weight of 490.60 g/mol. Its IUPAC name is 3-[(2-fluorophenyl)methylsulfanylmethyl]-7-(4-phenylpiperazine-1-carbonyl)-3,4-dihydro-1H-quinoxalin-2-one.

Molecular Properties

Compound Name3-[(2-fluorophenyl)methylsulfanylmethyl]-7-(4-phenylpiperazine-1-carbonyl)-3,4-dihydro-1H-quinoxalin-2-one
PubChem CID20967295
Molecular FormulaC27H27FN4O2S
Molecular Weight490.60 g/mol
Exact Mass490.18
IUPAC Name3-[(2-fluorophenyl)methylsulfanylmethyl]-7-(4-phenylpiperazine-1-carbonyl)-3,4-dihydro-1H-quinoxalin-2-one
SMILESO=C1Nc2cc(C(=O)N3CCN(c4ccccc4)CC3)ccc2NC1CSCc1ccccc1F
InChIInChI=1S/C27H27FN4O2S/c28-22-9-5-4-6-20(22)17-35-18-25-26(33)30-24-16-19(10-11-23(24)29-25)27(34)32-14-12-31(13-15-32)21-7-2-1-3-8-21/h1-11,16,25,29H,12-15,17-18H2,(H,30,33)
InChIKeyDRPWUJDKQLKVFW-UHFFFAOYSA-N
XLogP4.45
TPSA64.68 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.60
LogP ≤ 54.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 3-[(2-fluorophenyl)methylsulfanylmethyl]-7-(4-phenylpiperazine-1-carbonyl)-3,4-dihydro-1H-quinoxalin-2-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-[(2-fluorophenyl)methylsulfanylmethyl]-7-[4-(2-fluorophenyl)piperazine-1-carbonyl]-3,4-dihydro-1H-quinoxalin-2-one
CID 20967299
3-[(2-chloro-4-fluorophenyl)methylsulfanylmethyl]-7-(4-pyridin-2-ylpiperazine-1-carbonyl)-3,4-dihydro-1H-quinoxalin-2-one
CID 23767461
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
(3S)-3-[(4-fluorophenyl)methylsulfanylmethyl]-7-[(3R)-3-methyl-4-(3-methylphenyl)piperazine-1-carbonyl]-3,4-dihydro-1H-quinoxalin-2-one
CID 92505338
3-[(2-chloro-6-fluorophenyl)methylsulfonylmethyl]-7-[4-[3-(trifluoromethyl)phenyl]piperazine-1-carbonyl]-3,4-dihydro-1H-quinoxalin-2-one
CID 46374973
7-(1,4-dioxa-8-azaspiro[4.5]decane-8-carbonyl)-3-[(4-methylphenyl)methylsulfanylmethyl]-3,4-dihydro-1H-quinoxalin-2-one
CID 23882486
6-(4-phenylpiperazine-1-carbonyl)-2-pyrrolidin-1-yl-4H-1,4-benzothiazin-3-one
CID 3451185
N-butan-2-yl-2-[(2-chloro-6-fluorophenyl)methylsulfanylmethyl]-3-oxo-2,4-dihydro-1H-quinoxaline-6-carboxamide
CID 23850373
[2-[(2-fluorophenyl)methylamino]pyrimidin-5-yl]-(4-phenylpiperazin-1-yl)methanone
CID 109257022
1-[(2-fluorophenyl)methyl]-3-[4-(4-phenylpiperazine-1-carbonyl)phenyl]-1,3-diazinan-2-one
CID 50814106
(3,5-difluorophenyl)-(4-phenylpiperazin-1-yl)methanone
CID 4806675
N-butyl-2-[(4-fluorophenyl)methylsulfanylmethyl]-3-oxo-2,4-dihydro-1H-quinoxaline-6-carboxamide
CID 126479997

Frequently Asked Questions

What is the IUPAC name of 3-[(2-fluorophenyl)methylsulfanylmethyl]-7-(4-phenylpiperazine-1-carbonyl)-3,4-dihydro-1H-quinoxalin-2-one?
The IUPAC name of 3-[(2-fluorophenyl)methylsulfanylmethyl]-7-(4-phenylpiperazine-1-carbonyl)-3,4-dihydro-1H-quinoxalin-2-one (CID 20967295) is 3-[(2-fluorophenyl)methylsulfanylmethyl]-7-(4-phenylpiperazine-1-carbonyl)-3,4-dihydro-1H-quinoxalin-2-one.
What is the SMILES notation for 3-[(2-fluorophenyl)methylsulfanylmethyl]-7-(4-phenylpiperazine-1-carbonyl)-3,4-dihydro-1H-quinoxalin-2-one?
The canonical SMILES for 3-[(2-fluorophenyl)methylsulfanylmethyl]-7-(4-phenylpiperazine-1-carbonyl)-3,4-dihydro-1H-quinoxalin-2-one is O=C1Nc2cc(C(=O)N3CCN(c4ccccc4)CC3)ccc2NC1CSCc1ccccc1F.
What is the InChIKey of 3-[(2-fluorophenyl)methylsulfanylmethyl]-7-(4-phenylpiperazine-1-carbonyl)-3,4-dihydro-1H-quinoxalin-2-one?
The InChIKey is DRPWUJDKQLKVFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27FN4O2S/c28-22-9-5-4-6-20(22)17-35-18-25-26(33)30-24-16-19(10-11-23(24)29-25)27(34)32-14-12-31(13-15-32)21-7-2-1-3-8-21/h1-11,16,25,29H,12-15,17-18H2,(H,30,33).
What are the key properties of 3-[(2-fluorophenyl)methylsulfanylmethyl]-7-(4-phenylpiperazine-1-carbonyl)-3,4-dihydro-1H-quinoxalin-2-one?
3-[(2-fluorophenyl)methylsulfanylmethyl]-7-(4-phenylpiperazine-1-carbonyl)-3,4-dihydro-1H-quinoxalin-2-one has a molecular weight of 490.60 g/mol, XLogP of 4.45, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-fluorophenyl)methylsulfanylmethyl]-7-(4-phenylpiperazine-1-carbonyl)-3,4-dihydro-1H-quinoxalin-2-one is sourced from PubChem (CID 20967295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).