(2R)-2-[(3-fluorophenyl)methylsulfanylmethyl]-N-octyl-3-oxo-2,4-dihydro-1H-quinoxaline-6-carboxamide

C25H32FN3O2S — CID 98363710

IUPAC(2R)-2-[(3-fluorophenyl)methylsulfanylmethyl]-N-octyl-3-oxo-2,4-dihydro-1H-quinoxaline-6-carboxamide
SMILESCCCCCCCCNC(=O)c1ccc2c(c1)NC(=O)[C@H](CSCc1cccc(F)c1)N2
InChIInChI=1S/C25H32FN3O2S/c1-2-3-4-5-6-7-13-27-24(30)19-11-12-21-22(15-19)29-25(31)23(28-21)17-32-16-18-9-8-10-20(26)14-18/h8-12,14-15,23,28H,2-7,13,16-17H2,1H3,(H,27,30)(H,29,31)/t23-/m0/s1
InChIKeyHMVRJFDPIMNQPM-QHCPKHFHSA-N
MW457.62 g/mol
LogP5.58
Rot. Bonds12

About (2R)-2-[(3-fluorophenyl)methylsulfanylmethyl]-N-octyl-3-oxo-2,4-dihydro-1H-quinoxaline-6-carboxamide

(2R)-2-[(3-fluorophenyl)methylsulfanylmethyl]-N-octyl-3-oxo-2,4-dihydro-1H-quinoxaline-6-carboxamide (PubChem CID 98363710) has the molecular formula C25H32FN3O2S and a molecular weight of 457.62 g/mol. Its IUPAC name is (2R)-2-[(3-fluorophenyl)methylsulfanylmethyl]-N-octyl-3-oxo-2,4-dihydro-1H-quinoxaline-6-carboxamide.

Molecular Properties

Compound Name(2R)-2-[(3-fluorophenyl)methylsulfanylmethyl]-N-octyl-3-oxo-2,4-dihydro-1H-quinoxaline-6-carboxamide
PubChem CID98363710
Molecular FormulaC25H32FN3O2S
Molecular Weight457.62 g/mol
Exact Mass457.22
IUPAC Name(2R)-2-[(3-fluorophenyl)methylsulfanylmethyl]-N-octyl-3-oxo-2,4-dihydro-1H-quinoxaline-6-carboxamide
SMILESCCCCCCCCNC(=O)c1ccc2c(c1)NC(=O)[C@H](CSCc1cccc(F)c1)N2
InChIInChI=1S/C25H32FN3O2S/c1-2-3-4-5-6-7-13-27-24(30)19-11-12-21-22(15-19)29-25(31)23(28-21)17-32-16-18-9-8-10-20(26)14-18/h8-12,14-15,23,28H,2-7,13,16-17H2,1H3,(H,27,30)(H,29,31)/t23-/m0/s1
InChIKeyHMVRJFDPIMNQPM-QHCPKHFHSA-N
XLogP5.58
TPSA70.23 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500457.62
LogP ≤ 55.58
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze (2R)-2-[(3-fluorophenyl)methylsulfanylmethyl]-N-octyl-3-oxo-2,4-dihydro-1H-quinoxaline-6-carboxamide with MolForge

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Related Compounds

N-butyl-2-[(4-fluorophenyl)methylsulfanylmethyl]-3-oxo-2,4-dihydro-1H-quinoxaline-6-carboxamide
CID 126479997
N-hexyl-2-[(4-methylphenyl)methylsulfanylmethyl]-3-oxo-2,4-dihydro-1H-quinoxaline-6-carboxamide
CID 20967543
2-[(3-chlorophenyl)methylsulfanylmethyl]-N-(3-methylbutyl)-3-oxo-2,4-dihydro-1H-quinoxaline-6-carboxamide
CID 23734718
2-[(4-fluorophenyl)methylsulfanylmethyl]-N-[(3-methoxyphenyl)methyl]-3-oxo-2,4-dihydro-1H-quinoxaline-6-carboxamide
CID 20970650
2-[(2-methylphenyl)methylsulfanylmethyl]-3-oxo-N-(2-phenylethyl)-2,4-dihydro-1H-quinoxaline-6-carboxamide
CID 20967292
3-fluoro-N-octadecylbenzamide
CID 91711883
N-butan-2-yl-2-[(2-chloro-6-fluorophenyl)methylsulfanylmethyl]-3-oxo-2,4-dihydro-1H-quinoxaline-6-carboxamide
CID 23850373
N-[(4-methoxyphenyl)methyl]-2-[(2-methylphenyl)methylsulfanylmethyl]-3-oxo-2,4-dihydro-1H-quinoxaline-6-carboxamide
CID 23768568
(2R)-N-[3-(4-ethylpiperazin-1-yl)propyl]-2-(2-methylpropyl)-3-oxo-2,4-dihydro-1H-quinoxaline-6-carboxamide
CID 92695881
(3S)-3-[(4-fluorophenyl)methylsulfanylmethyl]-7-[(3R)-3-methyl-4-(3-methylphenyl)piperazine-1-carbonyl]-3,4-dihydro-1H-quinoxalin-2-one
CID 92505338
N-butyl-2-methyl-3-oxo-4H-1,4-benzothiazine-6-carboxamide
CID 51155062
3,4-difluoro-N-heptylbenzamide
CID 91717416

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[(3-fluorophenyl)methylsulfanylmethyl]-N-octyl-3-oxo-2,4-dihydro-1H-quinoxaline-6-carboxamide?
The IUPAC name of (2R)-2-[(3-fluorophenyl)methylsulfanylmethyl]-N-octyl-3-oxo-2,4-dihydro-1H-quinoxaline-6-carboxamide (CID 98363710) is (2R)-2-[(3-fluorophenyl)methylsulfanylmethyl]-N-octyl-3-oxo-2,4-dihydro-1H-quinoxaline-6-carboxamide.
What is the SMILES notation for (2R)-2-[(3-fluorophenyl)methylsulfanylmethyl]-N-octyl-3-oxo-2,4-dihydro-1H-quinoxaline-6-carboxamide?
The canonical SMILES for (2R)-2-[(3-fluorophenyl)methylsulfanylmethyl]-N-octyl-3-oxo-2,4-dihydro-1H-quinoxaline-6-carboxamide is CCCCCCCCNC(=O)c1ccc2c(c1)NC(=O)[C@H](CSCc1cccc(F)c1)N2.
What is the InChIKey of (2R)-2-[(3-fluorophenyl)methylsulfanylmethyl]-N-octyl-3-oxo-2,4-dihydro-1H-quinoxaline-6-carboxamide?
The InChIKey is HMVRJFDPIMNQPM-QHCPKHFHSA-N. The full InChI is InChI=1S/C25H32FN3O2S/c1-2-3-4-5-6-7-13-27-24(30)19-11-12-21-22(15-19)29-25(31)23(28-21)17-32-16-18-9-8-10-20(26)14-18/h8-12,14-15,23,28H,2-7,13,16-17H2,1H3,(H,27,30)(H,29,31)/t23-/m0/s1.
What are the key properties of (2R)-2-[(3-fluorophenyl)methylsulfanylmethyl]-N-octyl-3-oxo-2,4-dihydro-1H-quinoxaline-6-carboxamide?
(2R)-2-[(3-fluorophenyl)methylsulfanylmethyl]-N-octyl-3-oxo-2,4-dihydro-1H-quinoxaline-6-carboxamide has a molecular weight of 457.62 g/mol, XLogP of 5.58, 12 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[(3-fluorophenyl)methylsulfanylmethyl]-N-octyl-3-oxo-2,4-dihydro-1H-quinoxaline-6-carboxamide is sourced from PubChem (CID 98363710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).