4-[(2S)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanyl)propanoyl]-3,3-dimethyl-1H-quinoxalin-2-one

C22H24N2O4S — CID 8988667

IUPAC4-[(2S)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanyl)propanoyl]-3,3-dimethyl-1H-quinoxalin-2-one
SMILESC[C@H](Sc1ccc2c(c1)OCCCO2)C(=O)N1c2ccccc2NC(=O)C1(C)C
InChIInChI=1S/C22H24N2O4S/c1-14(29-15-9-10-18-19(13-15)28-12-6-11-27-18)20(25)24-17-8-5-4-7-16(17)23-21(26)22(24,2)3/h4-5,7-10,13-14H,6,11-12H2,1-3H3,(H,23,26)/t14-/m0/s1
InChIKeyUJHIWUXMGGNCLA-AWEZNQCLSA-N
MW412.51 g/mol
LogP4.09
Rot. Bonds3

About 4-[(2S)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanyl)propanoyl]-3,3-dimethyl-1H-quinoxalin-2-one

4-[(2S)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanyl)propanoyl]-3,3-dimethyl-1H-quinoxalin-2-one (PubChem CID 8988667) has the molecular formula C22H24N2O4S and a molecular weight of 412.51 g/mol. Its IUPAC name is 4-[(2S)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanyl)propanoyl]-3,3-dimethyl-1H-quinoxalin-2-one.

Molecular Properties

Compound Name4-[(2S)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanyl)propanoyl]-3,3-dimethyl-1H-quinoxalin-2-one
PubChem CID8988667
Molecular FormulaC22H24N2O4S
Molecular Weight412.51 g/mol
Exact Mass412.15
IUPAC Name4-[(2S)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanyl)propanoyl]-3,3-dimethyl-1H-quinoxalin-2-one
SMILESC[C@H](Sc1ccc2c(c1)OCCCO2)C(=O)N1c2ccccc2NC(=O)C1(C)C
InChIInChI=1S/C22H24N2O4S/c1-14(29-15-9-10-18-19(13-15)28-12-6-11-27-18)20(25)24-17-8-5-4-7-16(17)23-21(26)22(24,2)3/h4-5,7-10,13-14H,6,11-12H2,1-3H3,(H,23,26)/t14-/m0/s1
InChIKeyUJHIWUXMGGNCLA-AWEZNQCLSA-N
XLogP4.09
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.51
LogP ≤ 54.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 4-[(2S)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanyl)propanoyl]-3,3-dimethyl-1H-quinoxalin-2-one with MolForge

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Launch Full Analysis

Related Compounds

4-[(2S)-2-[(2S)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]propanoyl]-3,3-dimethyl-1H-quinoxalin-2-one
CID 124730257
3,3-dimethyl-4-[2-(2-methylphenyl)sulfanylpropanoyl]-1H-quinoxalin-2-one
CID 60561671
4-[(2R)-2-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methylsulfanyl]propanoyl]-3,3-dimethyl-1H-quinoxalin-2-one
CID 32965233
2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanyl)propanoic acid
CID 16775944
4-[(2S)-2-(1-cyclopropylimidazol-2-yl)sulfanylpropanoyl]-3,3-dimethyl-1H-quinoxalin-2-one
CID 51491481
3,3-dimethyl-4-[(2R)-2-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanyl]propanoyl]-1H-quinoxalin-2-one
CID 8738947
4-[(2R)-2-[[5-(furan-2-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]propanoyl]-3,3-dimethyl-1H-quinoxalin-2-one
CID 8889349
3,3-dimethyl-4-[(2R)-2-[[4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]propanoyl]-1H-quinoxalin-2-one
CID 8937794
3,3-dimethyl-4-[(2S)-2-(4-methylpiperazin-1-yl)propanoyl]-1H-quinoxalin-2-one
CID 9250092
4-[2-[1-(3,4-dimethylphenyl)tetrazol-5-yl]sulfanylpropanoyl]-3,3-dimethyl-1H-quinoxalin-2-one
CID 24500649
3,3-dimethyl-4-[(2S)-2-[methyl-[(2-pyrrolidin-1-ylphenyl)methyl]amino]propanoyl]-1H-quinoxalin-2-one
CID 40821509
[(2S)-1-(2,2-dimethyl-3-oxo-4H-quinoxalin-1-yl)-1-oxopropan-2-yl] (2R)-oxolane-2-carboxylate
CID 8730048

Frequently Asked Questions

What is the IUPAC name of 4-[(2S)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanyl)propanoyl]-3,3-dimethyl-1H-quinoxalin-2-one?
The IUPAC name of 4-[(2S)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanyl)propanoyl]-3,3-dimethyl-1H-quinoxalin-2-one (CID 8988667) is 4-[(2S)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanyl)propanoyl]-3,3-dimethyl-1H-quinoxalin-2-one.
What is the SMILES notation for 4-[(2S)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanyl)propanoyl]-3,3-dimethyl-1H-quinoxalin-2-one?
The canonical SMILES for 4-[(2S)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanyl)propanoyl]-3,3-dimethyl-1H-quinoxalin-2-one is C[C@H](Sc1ccc2c(c1)OCCCO2)C(=O)N1c2ccccc2NC(=O)C1(C)C.
What is the InChIKey of 4-[(2S)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanyl)propanoyl]-3,3-dimethyl-1H-quinoxalin-2-one?
The InChIKey is UJHIWUXMGGNCLA-AWEZNQCLSA-N. The full InChI is InChI=1S/C22H24N2O4S/c1-14(29-15-9-10-18-19(13-15)28-12-6-11-27-18)20(25)24-17-8-5-4-7-16(17)23-21(26)22(24,2)3/h4-5,7-10,13-14H,6,11-12H2,1-3H3,(H,23,26)/t14-/m0/s1.
What are the key properties of 4-[(2S)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanyl)propanoyl]-3,3-dimethyl-1H-quinoxalin-2-one?
4-[(2S)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanyl)propanoyl]-3,3-dimethyl-1H-quinoxalin-2-one has a molecular weight of 412.51 g/mol, XLogP of 4.09, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2S)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanyl)propanoyl]-3,3-dimethyl-1H-quinoxalin-2-one is sourced from PubChem (CID 8988667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).