3-[(2-chloro-6-fluorophenyl)methylsulfanylmethyl]-7-(1,4-dioxa-8-azaspiro[4.5]decane-8-carbonyl)-3,4-dihydro-1H-quinoxalin-2-one

C24H25ClFN3O4S — CID 20967540

IUPAC3-[(2-chloro-6-fluorophenyl)methylsulfanylmethyl]-7-(1,4-dioxa-8-azaspiro[4.5]decane-8-carbonyl)-3,4-dihydro-1H-quinoxalin-2-one
SMILESO=C1Nc2cc(C(=O)N3CCC4(CC3)OCCO4)ccc2NC1CSCc1c(F)cccc1Cl
InChIInChI=1S/C24H25ClFN3O4S/c25-17-2-1-3-18(26)16(17)13-34-14-21-22(30)28-20-12-15(4-5-19(20)27-21)23(31)29-8-6-24(7-9-29)32-10-11-33-24/h1-5,12,21,27H,6-11,13-14H2,(H,28,30)
InChIKeyXUGMDOQBMCXLDD-UHFFFAOYSA-N
MW506.00 g/mol
LogP4.12
Rot. Bonds5

About 3-[(2-chloro-6-fluorophenyl)methylsulfanylmethyl]-7-(1,4-dioxa-8-azaspiro[4.5]decane-8-carbonyl)-3,4-dihydro-1H-quinoxalin-2-one

3-[(2-chloro-6-fluorophenyl)methylsulfanylmethyl]-7-(1,4-dioxa-8-azaspiro[4.5]decane-8-carbonyl)-3,4-dihydro-1H-quinoxalin-2-one (PubChem CID 20967540) has the molecular formula C24H25ClFN3O4S and a molecular weight of 506.00 g/mol. Its IUPAC name is 3-[(2-chloro-6-fluorophenyl)methylsulfanylmethyl]-7-(1,4-dioxa-8-azaspiro[4.5]decane-8-carbonyl)-3,4-dihydro-1H-quinoxalin-2-one.

Molecular Properties

Compound Name3-[(2-chloro-6-fluorophenyl)methylsulfanylmethyl]-7-(1,4-dioxa-8-azaspiro[4.5]decane-8-carbonyl)-3,4-dihydro-1H-quinoxalin-2-one
PubChem CID20967540
Molecular FormulaC24H25ClFN3O4S
Molecular Weight506.00 g/mol
Exact Mass505.12
IUPAC Name3-[(2-chloro-6-fluorophenyl)methylsulfanylmethyl]-7-(1,4-dioxa-8-azaspiro[4.5]decane-8-carbonyl)-3,4-dihydro-1H-quinoxalin-2-one
SMILESO=C1Nc2cc(C(=O)N3CCC4(CC3)OCCO4)ccc2NC1CSCc1c(F)cccc1Cl
InChIInChI=1S/C24H25ClFN3O4S/c25-17-2-1-3-18(26)16(17)13-34-14-21-22(30)28-20-12-15(4-5-19(20)27-21)23(31)29-8-6-24(7-9-29)32-10-11-33-24/h1-5,12,21,27H,6-11,13-14H2,(H,28,30)
InChIKeyXUGMDOQBMCXLDD-UHFFFAOYSA-N
XLogP4.12
TPSA79.90 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500506.00
LogP ≤ 54.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 3-[(2-chloro-6-fluorophenyl)methylsulfanylmethyl]-7-(1,4-dioxa-8-azaspiro[4.5]decane-8-carbonyl)-3,4-dihydro-1H-quinoxalin-2-one with MolForge

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Related Compounds

7-(1,4-dioxa-8-azaspiro[4.5]decane-8-carbonyl)-3-[(4-methylphenyl)methylsulfanylmethyl]-3,4-dihydro-1H-quinoxalin-2-one
CID 23882486
N-butan-2-yl-2-[(2-chloro-6-fluorophenyl)methylsulfanylmethyl]-3-oxo-2,4-dihydro-1H-quinoxaline-6-carboxamide
CID 23850373
3-[(2-chloro-6-fluorophenyl)methylsulfonylmethyl]-7-(piperidine-1-carbonyl)-3,4-dihydro-1H-quinoxalin-2-one
CID 23995509
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
(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
3-[(2-chloro-4-fluorophenyl)methylsulfanylmethyl]-7-(4-pyridin-2-ylpiperazine-1-carbonyl)-3,4-dihydro-1H-quinoxalin-2-one
CID 23767461
(3R)-3-[(2-chlorophenyl)methylsulfanylmethyl]-7-[(3S)-3-methyl-4-(3-methylphenyl)piperazine-1-carbonyl]-3,4-dihydro-1H-quinoxalin-2-one
CID 98367373
3-[(2-chloro-6-fluorophenyl)methylsulfonylmethyl]-7-[4-[3-(trifluoromethyl)phenyl]piperazine-1-carbonyl]-3,4-dihydro-1H-quinoxalin-2-one
CID 46374973
(3S)-3-[(4-fluorophenyl)methylsulfanylmethyl]-7-[(3R)-3-methyl-4-(3-methylphenyl)piperazine-1-carbonyl]-3,4-dihydro-1H-quinoxalin-2-one
CID 92505338
1,4-dioxa-8-azaspiro[4.5]decan-8-yl-[1-(3-fluorobenzoyl)piperidin-4-yl]methanone
CID 113005055
2-(2-chloro-6-fluorophenyl)-1-(1,5-dioxa-9-azaspiro[5.5]undecan-9-yl)ethanone
CID 71806942

Frequently Asked Questions

What is the IUPAC name of 3-[(2-chloro-6-fluorophenyl)methylsulfanylmethyl]-7-(1,4-dioxa-8-azaspiro[4.5]decane-8-carbonyl)-3,4-dihydro-1H-quinoxalin-2-one?
The IUPAC name of 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) is 3-[(2-chloro-6-fluorophenyl)methylsulfanylmethyl]-7-(1,4-dioxa-8-azaspiro[4.5]decane-8-carbonyl)-3,4-dihydro-1H-quinoxalin-2-one.
What is the SMILES notation for 3-[(2-chloro-6-fluorophenyl)methylsulfanylmethyl]-7-(1,4-dioxa-8-azaspiro[4.5]decane-8-carbonyl)-3,4-dihydro-1H-quinoxalin-2-one?
The canonical SMILES for 3-[(2-chloro-6-fluorophenyl)methylsulfanylmethyl]-7-(1,4-dioxa-8-azaspiro[4.5]decane-8-carbonyl)-3,4-dihydro-1H-quinoxalin-2-one is O=C1Nc2cc(C(=O)N3CCC4(CC3)OCCO4)ccc2NC1CSCc1c(F)cccc1Cl.
What is the InChIKey of 3-[(2-chloro-6-fluorophenyl)methylsulfanylmethyl]-7-(1,4-dioxa-8-azaspiro[4.5]decane-8-carbonyl)-3,4-dihydro-1H-quinoxalin-2-one?
The InChIKey is XUGMDOQBMCXLDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25ClFN3O4S/c25-17-2-1-3-18(26)16(17)13-34-14-21-22(30)28-20-12-15(4-5-19(20)27-21)23(31)29-8-6-24(7-9-29)32-10-11-33-24/h1-5,12,21,27H,6-11,13-14H2,(H,28,30).
What are the key properties of 3-[(2-chloro-6-fluorophenyl)methylsulfanylmethyl]-7-(1,4-dioxa-8-azaspiro[4.5]decane-8-carbonyl)-3,4-dihydro-1H-quinoxalin-2-one?
3-[(2-chloro-6-fluorophenyl)methylsulfanylmethyl]-7-(1,4-dioxa-8-azaspiro[4.5]decane-8-carbonyl)-3,4-dihydro-1H-quinoxalin-2-one has a molecular weight of 506.00 g/mol, XLogP of 4.12, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-chloro-6-fluorophenyl)methylsulfanylmethyl]-7-(1,4-dioxa-8-azaspiro[4.5]decane-8-carbonyl)-3,4-dihydro-1H-quinoxalin-2-one is sourced from PubChem (CID 20967540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).