7-(1,4-dioxa-8-azaspiro[4.5]decane-8-carbonyl)-3-[(4-methylphenyl)methylsulfanylmethyl]-3,4-dihydro-1H-quinoxalin-2-one

C25H29N3O4S — CID 23882486

IUPAC7-(1,4-dioxa-8-azaspiro[4.5]decane-8-carbonyl)-3-[(4-methylphenyl)methylsulfanylmethyl]-3,4-dihydro-1H-quinoxalin-2-one
SMILESCc1ccc(CSCC2Nc3ccc(C(=O)N4CCC5(CC4)OCCO5)cc3NC2=O)cc1
InChIInChI=1S/C25H29N3O4S/c1-17-2-4-18(5-3-17)15-33-16-22-23(29)27-21-14-19(6-7-20(21)26-22)24(30)28-10-8-25(9-11-28)31-12-13-32-25/h2-7,14,22,26H,8-13,15-16H2,1H3,(H,27,29)
InChIKeySDWSAOAPDGZARF-UHFFFAOYSA-N
MW467.59 g/mol
LogP3.64
Rot. Bonds5

About 7-(1,4-dioxa-8-azaspiro[4.5]decane-8-carbonyl)-3-[(4-methylphenyl)methylsulfanylmethyl]-3,4-dihydro-1H-quinoxalin-2-one

7-(1,4-dioxa-8-azaspiro[4.5]decane-8-carbonyl)-3-[(4-methylphenyl)methylsulfanylmethyl]-3,4-dihydro-1H-quinoxalin-2-one (PubChem CID 23882486) has the molecular formula C25H29N3O4S and a molecular weight of 467.59 g/mol. Its IUPAC name is 7-(1,4-dioxa-8-azaspiro[4.5]decane-8-carbonyl)-3-[(4-methylphenyl)methylsulfanylmethyl]-3,4-dihydro-1H-quinoxalin-2-one.

Molecular Properties

Compound Name7-(1,4-dioxa-8-azaspiro[4.5]decane-8-carbonyl)-3-[(4-methylphenyl)methylsulfanylmethyl]-3,4-dihydro-1H-quinoxalin-2-one
PubChem CID23882486
Molecular FormulaC25H29N3O4S
Molecular Weight467.59 g/mol
Exact Mass467.19
IUPAC Name7-(1,4-dioxa-8-azaspiro[4.5]decane-8-carbonyl)-3-[(4-methylphenyl)methylsulfanylmethyl]-3,4-dihydro-1H-quinoxalin-2-one
SMILESCc1ccc(CSCC2Nc3ccc(C(=O)N4CCC5(CC4)OCCO5)cc3NC2=O)cc1
InChIInChI=1S/C25H29N3O4S/c1-17-2-4-18(5-3-17)15-33-16-22-23(29)27-21-14-19(6-7-20(21)26-22)24(30)28-10-8-25(9-11-28)31-12-13-32-25/h2-7,14,22,26H,8-13,15-16H2,1H3,(H,27,29)
InChIKeySDWSAOAPDGZARF-UHFFFAOYSA-N
XLogP3.64
TPSA79.90 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.59
LogP ≤ 53.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 7-(1,4-dioxa-8-azaspiro[4.5]decane-8-carbonyl)-3-[(4-methylphenyl)methylsulfanylmethyl]-3,4-dihydro-1H-quinoxalin-2-one with MolForge

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Related Compounds

(2S)-2-[(4-methylphenyl)methylsulfanylmethyl]-3-oxo-2,4-dihydro-1H-quinoxaline-6-carboxylic acid
CID 975592
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
(3S)-3-[(3-bromophenyl)methylsulfonylmethyl]-7-(1,4-dioxa-8-azaspiro[4.5]decane-8-carbonyl)-3,4-dihydro-1H-quinoxalin-2-one
CID 98361913
1,4-dioxa-8-azaspiro[4.5]decan-8-yl-[5-[(4-methylphenyl)methylsulfanylmethyl]furan-2-yl]methanone
CID 3409203
3-[(2-fluorophenyl)methylsulfanylmethyl]-7-[4-(2-fluorophenyl)piperazine-1-carbonyl]-3,4-dihydro-1H-quinoxalin-2-one
CID 20967299
(3R)-3-[(2-chlorophenyl)methylsulfanylmethyl]-7-[(3S)-3-methyl-4-(3-methylphenyl)piperazine-1-carbonyl]-3,4-dihydro-1H-quinoxalin-2-one
CID 98367373
N-butyl-2-[(4-fluorophenyl)methylsulfanylmethyl]-3-oxo-2,4-dihydro-1H-quinoxaline-6-carboxamide
CID 126479997
(3,5-dimethylphenyl)-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)methanone
CID 17250049
4-(1,4-dioxa-8-azaspiro[4.5]decane-8-carbonyl)-N-[(4-methylphenyl)methyl]pyridine-2-carboxamide
CID 109085941
(4-amino-3-methylphenyl)-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)methanone
CID 78983514
3-[(2-chloro-4-fluorophenyl)methylsulfanylmethyl]-7-(4-pyridin-2-ylpiperazine-1-carbonyl)-3,4-dihydro-1H-quinoxalin-2-one
CID 23767461

Frequently Asked Questions

What is the IUPAC name of 7-(1,4-dioxa-8-azaspiro[4.5]decane-8-carbonyl)-3-[(4-methylphenyl)methylsulfanylmethyl]-3,4-dihydro-1H-quinoxalin-2-one?
The IUPAC name of 7-(1,4-dioxa-8-azaspiro[4.5]decane-8-carbonyl)-3-[(4-methylphenyl)methylsulfanylmethyl]-3,4-dihydro-1H-quinoxalin-2-one (CID 23882486) is 7-(1,4-dioxa-8-azaspiro[4.5]decane-8-carbonyl)-3-[(4-methylphenyl)methylsulfanylmethyl]-3,4-dihydro-1H-quinoxalin-2-one.
What is the SMILES notation for 7-(1,4-dioxa-8-azaspiro[4.5]decane-8-carbonyl)-3-[(4-methylphenyl)methylsulfanylmethyl]-3,4-dihydro-1H-quinoxalin-2-one?
The canonical SMILES for 7-(1,4-dioxa-8-azaspiro[4.5]decane-8-carbonyl)-3-[(4-methylphenyl)methylsulfanylmethyl]-3,4-dihydro-1H-quinoxalin-2-one is Cc1ccc(CSCC2Nc3ccc(C(=O)N4CCC5(CC4)OCCO5)cc3NC2=O)cc1.
What is the InChIKey of 7-(1,4-dioxa-8-azaspiro[4.5]decane-8-carbonyl)-3-[(4-methylphenyl)methylsulfanylmethyl]-3,4-dihydro-1H-quinoxalin-2-one?
The InChIKey is SDWSAOAPDGZARF-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29N3O4S/c1-17-2-4-18(5-3-17)15-33-16-22-23(29)27-21-14-19(6-7-20(21)26-22)24(30)28-10-8-25(9-11-28)31-12-13-32-25/h2-7,14,22,26H,8-13,15-16H2,1H3,(H,27,29).
What are the key properties of 7-(1,4-dioxa-8-azaspiro[4.5]decane-8-carbonyl)-3-[(4-methylphenyl)methylsulfanylmethyl]-3,4-dihydro-1H-quinoxalin-2-one?
7-(1,4-dioxa-8-azaspiro[4.5]decane-8-carbonyl)-3-[(4-methylphenyl)methylsulfanylmethyl]-3,4-dihydro-1H-quinoxalin-2-one has a molecular weight of 467.59 g/mol, XLogP of 3.64, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(1,4-dioxa-8-azaspiro[4.5]decane-8-carbonyl)-3-[(4-methylphenyl)methylsulfanylmethyl]-3,4-dihydro-1H-quinoxalin-2-one is sourced from PubChem (CID 23882486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).