4-[2-[(2R)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-ium-1-yl]acetyl]-1,3-dihydroquinoxalin-2-one

C23H26N3O4+ — CID 9440101

IUPAC4-[2-[(2R)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-ium-1-yl]acetyl]-1,3-dihydroquinoxalin-2-one
SMILESO=C1CN(C(=O)C[NH+]2CCC[C@@H]2c2ccc3c(c2)OCCCO3)c2ccccc2N1
InChIInChI=1S/C23H25N3O4/c27-22-14-26(19-6-2-1-5-17(19)24-22)23(28)15-25-10-3-7-18(25)16-8-9-20-21(13-16)30-12-4-11-29-20/h1-2,5-6,8-9,13,18H,3-4,7,10-12,14-15H2,(H,24,27)/p+1/t18-/m1/s1
InChIKeyJXYMHLXSALARBO-GOSISDBHSA-O
MW408.48 g/mol
LogP1.55
Rot. Bonds3

About 4-[2-[(2R)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-ium-1-yl]acetyl]-1,3-dihydroquinoxalin-2-one

4-[2-[(2R)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-ium-1-yl]acetyl]-1,3-dihydroquinoxalin-2-one (PubChem CID 9440101) has the molecular formula C23H26N3O4+ and a molecular weight of 408.48 g/mol. Its IUPAC name is 4-[2-[(2R)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-ium-1-yl]acetyl]-1,3-dihydroquinoxalin-2-one.

Molecular Properties

Compound Name4-[2-[(2R)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-ium-1-yl]acetyl]-1,3-dihydroquinoxalin-2-one
PubChem CID9440101
Molecular FormulaC23H26N3O4+
Molecular Weight408.48 g/mol
Exact Mass408.19
IUPAC Name4-[2-[(2R)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-ium-1-yl]acetyl]-1,3-dihydroquinoxalin-2-one
SMILESO=C1CN(C(=O)C[NH+]2CCC[C@@H]2c2ccc3c(c2)OCCCO3)c2ccccc2N1
InChIInChI=1S/C23H25N3O4/c27-22-14-26(19-6-2-1-5-17(19)24-22)23(28)15-25-10-3-7-18(25)16-8-9-20-21(13-16)30-12-4-11-29-20/h1-2,5-6,8-9,13,18H,3-4,7,10-12,14-15H2,(H,24,27)/p+1/t18-/m1/s1
InChIKeyJXYMHLXSALARBO-GOSISDBHSA-O
XLogP1.55
TPSA72.31 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.48
LogP ≤ 51.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 4-[2-[(2R)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-ium-1-yl]acetyl]-1,3-dihydroquinoxalin-2-one with MolForge

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Related Compounds

4-[2-[(2R)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-yl]acetyl]-1,3-dihydroquinoxalin-2-one
CID 9440102
4-[2-[(2S)-2-(2,4-dimethoxyphenyl)pyrrolidin-1-ium-1-yl]acetyl]-1,3-dihydroquinoxalin-2-one
CID 8854456
(5S)-5-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-5-methyl-3-[2-oxo-2-(3-oxo-2,4-dihydroquinoxalin-1-yl)ethyl]imidazolidine-2,4-dione
CID 41186973
4-(2,3-dihydro-1,4-benzodioxine-6-carbonyl)-1,3-dihydroquinoxalin-2-one
CID 16863954
N-[2-[(2S)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-ium-1-yl]acetyl]-1-methylpyrrole-2-carboxamide
CID 9392478
2-[(2R)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-ium-1-yl]-N-naphthalen-1-ylacetamide
CID 9444756
N-cyclohexyl-2-[(2R)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-ium-1-yl]acetamide
CID 9445292
2-[(2R)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-ium-1-yl]-N-prop-2-ynylacetamide
CID 8795952
N-(2-cyanophenyl)-2-[(2S)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-ium-1-yl]acetamide
CID 9434602
2-[(2R)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-ium-1-yl]-N-(2-methylphenyl)acetamide
CID 9444706
4-[1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperidine-4-carbonyl]-1,3-dihydroquinoxalin-2-one
CID 26860516
N-(2,5-dichlorophenyl)-2-[(2S)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-ium-1-yl]acetamide
CID 9434626

Frequently Asked Questions

What is the IUPAC name of 4-[2-[(2R)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-ium-1-yl]acetyl]-1,3-dihydroquinoxalin-2-one?
The IUPAC name of 4-[2-[(2R)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-ium-1-yl]acetyl]-1,3-dihydroquinoxalin-2-one (CID 9440101) is 4-[2-[(2R)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-ium-1-yl]acetyl]-1,3-dihydroquinoxalin-2-one.
What is the SMILES notation for 4-[2-[(2R)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-ium-1-yl]acetyl]-1,3-dihydroquinoxalin-2-one?
The canonical SMILES for 4-[2-[(2R)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-ium-1-yl]acetyl]-1,3-dihydroquinoxalin-2-one is O=C1CN(C(=O)C[NH+]2CCC[C@@H]2c2ccc3c(c2)OCCCO3)c2ccccc2N1.
What is the InChIKey of 4-[2-[(2R)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-ium-1-yl]acetyl]-1,3-dihydroquinoxalin-2-one?
The InChIKey is JXYMHLXSALARBO-GOSISDBHSA-O. The full InChI is InChI=1S/C23H25N3O4/c27-22-14-26(19-6-2-1-5-17(19)24-22)23(28)15-25-10-3-7-18(25)16-8-9-20-21(13-16)30-12-4-11-29-20/h1-2,5-6,8-9,13,18H,3-4,7,10-12,14-15H2,(H,24,27)/p+1/t18-/m1/s1.
What are the key properties of 4-[2-[(2R)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-ium-1-yl]acetyl]-1,3-dihydroquinoxalin-2-one?
4-[2-[(2R)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-ium-1-yl]acetyl]-1,3-dihydroquinoxalin-2-one has a molecular weight of 408.48 g/mol, XLogP of 1.55, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[(2R)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-ium-1-yl]acetyl]-1,3-dihydroquinoxalin-2-one is sourced from PubChem (CID 9440101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).