1-[(2S)-4-(furan-2-carbonyl)-2-methyl-6-(1-methylbenzimidazol-5-yl)-2,3-dihydroquinoxalin-1-yl]ethanone

C24H22N4O3 — CID 118079623

IUPAC1-[(2S)-4-(furan-2-carbonyl)-2-methyl-6-(1-methylbenzimidazol-5-yl)-2,3-dihydroquinoxalin-1-yl]ethanone
SMILESCC(=O)N1c2ccc(-c3ccc4c(c3)ncn4C)cc2N(C(=O)c2ccco2)C[C@@H]1C
InChIInChI=1S/C24H22N4O3/c1-15-13-27(24(30)23-5-4-10-31-23)22-12-18(7-9-21(22)28(15)16(2)29)17-6-8-20-19(11-17)25-14-26(20)3/h4-12,14-15H,13H2,1-3H3/t15-/m0/s1
InChIKeyNNCYQRWVTBEPPP-HNNXBMFYSA-N
MW414.47 g/mol
LogP4.24
Rot. Bonds2

About 1-[(2S)-4-(furan-2-carbonyl)-2-methyl-6-(1-methylbenzimidazol-5-yl)-2,3-dihydroquinoxalin-1-yl]ethanone

1-[(2S)-4-(furan-2-carbonyl)-2-methyl-6-(1-methylbenzimidazol-5-yl)-2,3-dihydroquinoxalin-1-yl]ethanone (PubChem CID 118079623) has the molecular formula C24H22N4O3 and a molecular weight of 414.47 g/mol. Its IUPAC name is 1-[(2S)-4-(furan-2-carbonyl)-2-methyl-6-(1-methylbenzimidazol-5-yl)-2,3-dihydroquinoxalin-1-yl]ethanone.

Molecular Properties

Compound Name1-[(2S)-4-(furan-2-carbonyl)-2-methyl-6-(1-methylbenzimidazol-5-yl)-2,3-dihydroquinoxalin-1-yl]ethanone
PubChem CID118079623
Molecular FormulaC24H22N4O3
Molecular Weight414.47 g/mol
Exact Mass414.17
IUPAC Name1-[(2S)-4-(furan-2-carbonyl)-2-methyl-6-(1-methylbenzimidazol-5-yl)-2,3-dihydroquinoxalin-1-yl]ethanone
SMILESCC(=O)N1c2ccc(-c3ccc4c(c3)ncn4C)cc2N(C(=O)c2ccco2)C[C@@H]1C
InChIInChI=1S/C24H22N4O3/c1-15-13-27(24(30)23-5-4-10-31-23)22-12-18(7-9-21(22)28(15)16(2)29)17-6-8-20-19(11-17)25-14-26(20)3/h4-12,14-15H,13H2,1-3H3/t15-/m0/s1
InChIKeyNNCYQRWVTBEPPP-HNNXBMFYSA-N
XLogP4.24
TPSA71.58 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.47
LogP ≤ 54.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

5-[(2S)-1-acetyl-4-(furan-2-carbonyl)-2-methyl-2,3-dihydroquinoxalin-6-yl]-1,3-dimethylbenzimidazol-2-one
CID 118079335
1-[(2S)-4-(furan-2-carbonyl)-2-methyl-6-phenyl-2,3-dihydroquinoxalin-1-yl]ethanone
CID 118079690
1-[(2S)-4-(furan-2-carbonyl)-2-methyl-6-(1,3-oxazol-2-yl)-2,3-dihydroquinoxalin-1-yl]ethanone
CID 118078994
1-[(2S)-4-(furan-2-carbonyl)-2-methyl-6-(2-methyltriazol-4-yl)-2,3-dihydroquinoxalin-1-yl]ethanone
CID 118079754
1-[(2S)-4-(furan-2-carbonyl)-2-methyl-6-[2-(trifluoromethyl)-4-pyridinyl]-2,3-dihydroquinoxalin-1-yl]ethanone
CID 118079424
1-[(2S)-6-(4-fluorophenyl)-4-(furan-2-carbonyl)-2-methyl-2,3-dihydroquinoxalin-1-yl]ethanone
CID 118080057
1-[(2S)-4-(furan-2-carbonyl)-2-methyl-6-[4-(1,3,4-oxadiazol-2-yl)phenyl]-2,3-dihydroquinoxalin-1-yl]ethanone
CID 118079116
1-[(2S)-6-[3-(dimethylamino)phenyl]-4-(furan-2-carbonyl)-2-methyl-2,3-dihydroquinoxalin-1-yl]ethanone
CID 118079242
4-[(2S)-1-acetyl-4-(furan-2-carbonyl)-2-methyl-2,3-dihydroquinoxalin-6-yl]-N-methylbenzenesulfonamide
CID 118080365
1-[4-(furan-2-carbonyl)-6-[1-(2-methoxyethyl)pyrazol-4-yl]-2-methyl-2,3-dihydroquinoxalin-1-yl]ethanone
CID 118079769
1-[(2S)-4-(furan-2-carbonyl)-2-methyl-6-([1,2,4]triazolo[4,3-b]pyridazin-6-yl)-2,3-dihydroquinoxalin-1-yl]ethanone
CID 118079902
1-[6-benzoyl-4-(furan-2-carbonyl)-2-methyl-2,3-dihydroquinoxalin-1-yl]ethanone
CID 146340626

Frequently Asked Questions

What is the IUPAC name of 1-[(2S)-4-(furan-2-carbonyl)-2-methyl-6-(1-methylbenzimidazol-5-yl)-2,3-dihydroquinoxalin-1-yl]ethanone?
The IUPAC name of 1-[(2S)-4-(furan-2-carbonyl)-2-methyl-6-(1-methylbenzimidazol-5-yl)-2,3-dihydroquinoxalin-1-yl]ethanone (CID 118079623) is 1-[(2S)-4-(furan-2-carbonyl)-2-methyl-6-(1-methylbenzimidazol-5-yl)-2,3-dihydroquinoxalin-1-yl]ethanone.
What is the SMILES notation for 1-[(2S)-4-(furan-2-carbonyl)-2-methyl-6-(1-methylbenzimidazol-5-yl)-2,3-dihydroquinoxalin-1-yl]ethanone?
The canonical SMILES for 1-[(2S)-4-(furan-2-carbonyl)-2-methyl-6-(1-methylbenzimidazol-5-yl)-2,3-dihydroquinoxalin-1-yl]ethanone is CC(=O)N1c2ccc(-c3ccc4c(c3)ncn4C)cc2N(C(=O)c2ccco2)C[C@@H]1C.
What is the InChIKey of 1-[(2S)-4-(furan-2-carbonyl)-2-methyl-6-(1-methylbenzimidazol-5-yl)-2,3-dihydroquinoxalin-1-yl]ethanone?
The InChIKey is NNCYQRWVTBEPPP-HNNXBMFYSA-N. The full InChI is InChI=1S/C24H22N4O3/c1-15-13-27(24(30)23-5-4-10-31-23)22-12-18(7-9-21(22)28(15)16(2)29)17-6-8-20-19(11-17)25-14-26(20)3/h4-12,14-15H,13H2,1-3H3/t15-/m0/s1.
What are the key properties of 1-[(2S)-4-(furan-2-carbonyl)-2-methyl-6-(1-methylbenzimidazol-5-yl)-2,3-dihydroquinoxalin-1-yl]ethanone?
1-[(2S)-4-(furan-2-carbonyl)-2-methyl-6-(1-methylbenzimidazol-5-yl)-2,3-dihydroquinoxalin-1-yl]ethanone has a molecular weight of 414.47 g/mol, XLogP of 4.24, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S)-4-(furan-2-carbonyl)-2-methyl-6-(1-methylbenzimidazol-5-yl)-2,3-dihydroquinoxalin-1-yl]ethanone is sourced from PubChem (CID 118079623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).