(3S)-3-[(4-fluorophenyl)methylsulfanylmethyl]-7-[(3R)-3-methyl-4-(3-methylphenyl)piperazine-1-carbonyl]-3,4-dihydro-1H-quinoxalin-2-one

C29H31FN4O2S — CID 92505338

IUPAC(3S)-3-[(4-fluorophenyl)methylsulfanylmethyl]-7-[(3R)-3-methyl-4-(3-methylphenyl)piperazine-1-carbonyl]-3,4-dihydro-1H-quinoxalin-2-one
SMILESCc1cccc(N2CCN(C(=O)c3ccc4c(c3)NC(=O)[C@@H](CSCc3ccc(F)cc3)N4)C[C@H]2C)c1
InChIInChI=1S/C29H31FN4O2S/c1-19-4-3-5-24(14-19)34-13-12-33(16-20(34)2)29(36)22-8-11-25-26(15-22)32-28(35)27(31-25)18-37-17-21-6-9-23(30)10-7-21/h3-11,14-15,20,27,31H,12-13,16-18H2,1-2H3,(H,32,35)/t20-,27-/m1/s1
InChIKeyMHPYFVLZDXFALJ-NFQMXDRXSA-N
MW518.66 g/mol
LogP5.15
Rot. Bonds6

About (3S)-3-[(4-fluorophenyl)methylsulfanylmethyl]-7-[(3R)-3-methyl-4-(3-methylphenyl)piperazine-1-carbonyl]-3,4-dihydro-1H-quinoxalin-2-one

(3S)-3-[(4-fluorophenyl)methylsulfanylmethyl]-7-[(3R)-3-methyl-4-(3-methylphenyl)piperazine-1-carbonyl]-3,4-dihydro-1H-quinoxalin-2-one (PubChem CID 92505338) has the molecular formula C29H31FN4O2S and a molecular weight of 518.66 g/mol. Its IUPAC name is (3S)-3-[(4-fluorophenyl)methylsulfanylmethyl]-7-[(3R)-3-methyl-4-(3-methylphenyl)piperazine-1-carbonyl]-3,4-dihydro-1H-quinoxalin-2-one.

Molecular Properties

Compound Name(3S)-3-[(4-fluorophenyl)methylsulfanylmethyl]-7-[(3R)-3-methyl-4-(3-methylphenyl)piperazine-1-carbonyl]-3,4-dihydro-1H-quinoxalin-2-one
PubChem CID92505338
Molecular FormulaC29H31FN4O2S
Molecular Weight518.66 g/mol
Exact Mass518.22
IUPAC Name(3S)-3-[(4-fluorophenyl)methylsulfanylmethyl]-7-[(3R)-3-methyl-4-(3-methylphenyl)piperazine-1-carbonyl]-3,4-dihydro-1H-quinoxalin-2-one
SMILESCc1cccc(N2CCN(C(=O)c3ccc4c(c3)NC(=O)[C@@H](CSCc3ccc(F)cc3)N4)C[C@H]2C)c1
InChIInChI=1S/C29H31FN4O2S/c1-19-4-3-5-24(14-19)34-13-12-33(16-20(34)2)29(36)22-8-11-25-26(15-22)32-28(35)27(31-25)18-37-17-21-6-9-23(30)10-7-21/h3-11,14-15,20,27,31H,12-13,16-18H2,1-2H3,(H,32,35)/t20-,27-/m1/s1
InChIKeyMHPYFVLZDXFALJ-NFQMXDRXSA-N
XLogP5.15
TPSA64.68 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500518.66
LogP ≤ 55.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

(3R)-3-[(2-chlorophenyl)methylsulfanylmethyl]-7-[(3S)-3-methyl-4-(3-methylphenyl)piperazine-1-carbonyl]-3,4-dihydro-1H-quinoxalin-2-one
CID 98367373
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-[(2-fluorophenyl)methylsulfanylmethyl]-7-[4-(2-fluorophenyl)piperazine-1-carbonyl]-3,4-dihydro-1H-quinoxalin-2-one
CID 20967299
N-butyl-2-[(4-fluorophenyl)methylsulfanylmethyl]-3-oxo-2,4-dihydro-1H-quinoxaline-6-carboxamide
CID 126479997
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-bromophenyl)-[(3S)-3-methyl-4-(3-methylphenyl)piperazin-1-yl]methanone
CID 2579914
3-[(2-chloro-4-fluorophenyl)methylsulfanylmethyl]-7-(4-pyridin-2-ylpiperazine-1-carbonyl)-3,4-dihydro-1H-quinoxalin-2-one
CID 23767461
(3-methoxyphenyl)-[(3R)-3-methyl-4-(3-methylphenyl)piperazin-1-yl]methanone
CID 2465576
2-(4-fluorophenyl)-4-methyl-6-[(3R)-3-methyl-4-(3-methylphenyl)piperazine-1-carbonyl]-1,2,4-triazine-3,5-dione
CID 95074830
3-[(3S)-3-methyl-4-(3-methylphenyl)piperazine-1-carbonyl]benzonitrile
CID 2470279
3-[3-methyl-4-(3-methylphenyl)piperazine-1-carbonyl]-1H-pyridazin-6-one
CID 3796874
N-(3-fluorophenyl)-3-methyl-4-(3-methylphenyl)piperazine-1-carboxamide
CID 4521952

Frequently Asked Questions

What is the IUPAC name of (3S)-3-[(4-fluorophenyl)methylsulfanylmethyl]-7-[(3R)-3-methyl-4-(3-methylphenyl)piperazine-1-carbonyl]-3,4-dihydro-1H-quinoxalin-2-one?
The IUPAC name of (3S)-3-[(4-fluorophenyl)methylsulfanylmethyl]-7-[(3R)-3-methyl-4-(3-methylphenyl)piperazine-1-carbonyl]-3,4-dihydro-1H-quinoxalin-2-one (CID 92505338) is (3S)-3-[(4-fluorophenyl)methylsulfanylmethyl]-7-[(3R)-3-methyl-4-(3-methylphenyl)piperazine-1-carbonyl]-3,4-dihydro-1H-quinoxalin-2-one.
What is the SMILES notation for (3S)-3-[(4-fluorophenyl)methylsulfanylmethyl]-7-[(3R)-3-methyl-4-(3-methylphenyl)piperazine-1-carbonyl]-3,4-dihydro-1H-quinoxalin-2-one?
The canonical SMILES for (3S)-3-[(4-fluorophenyl)methylsulfanylmethyl]-7-[(3R)-3-methyl-4-(3-methylphenyl)piperazine-1-carbonyl]-3,4-dihydro-1H-quinoxalin-2-one is Cc1cccc(N2CCN(C(=O)c3ccc4c(c3)NC(=O)[C@@H](CSCc3ccc(F)cc3)N4)C[C@H]2C)c1.
What is the InChIKey of (3S)-3-[(4-fluorophenyl)methylsulfanylmethyl]-7-[(3R)-3-methyl-4-(3-methylphenyl)piperazine-1-carbonyl]-3,4-dihydro-1H-quinoxalin-2-one?
The InChIKey is MHPYFVLZDXFALJ-NFQMXDRXSA-N. The full InChI is InChI=1S/C29H31FN4O2S/c1-19-4-3-5-24(14-19)34-13-12-33(16-20(34)2)29(36)22-8-11-25-26(15-22)32-28(35)27(31-25)18-37-17-21-6-9-23(30)10-7-21/h3-11,14-15,20,27,31H,12-13,16-18H2,1-2H3,(H,32,35)/t20-,27-/m1/s1.
What are the key properties of (3S)-3-[(4-fluorophenyl)methylsulfanylmethyl]-7-[(3R)-3-methyl-4-(3-methylphenyl)piperazine-1-carbonyl]-3,4-dihydro-1H-quinoxalin-2-one?
(3S)-3-[(4-fluorophenyl)methylsulfanylmethyl]-7-[(3R)-3-methyl-4-(3-methylphenyl)piperazine-1-carbonyl]-3,4-dihydro-1H-quinoxalin-2-one has a molecular weight of 518.66 g/mol, XLogP of 5.15, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[(4-fluorophenyl)methylsulfanylmethyl]-7-[(3R)-3-methyl-4-(3-methylphenyl)piperazine-1-carbonyl]-3,4-dihydro-1H-quinoxalin-2-one is sourced from PubChem (CID 92505338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).