N-[(1S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-1-ethyl-2,3-dioxo-4H-quinoxaline-6-carboxamide

C21H21N3O5 — CID 40716634

IUPACN-[(1S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-1-ethyl-2,3-dioxo-4H-quinoxaline-6-carboxamide
SMILESCCn1c(=O)c(=O)[nH]c2cc(C(=O)N[C@@H](C)c3ccc4c(c3)OCCO4)ccc21
InChIInChI=1S/C21H21N3O5/c1-3-24-16-6-4-14(10-15(16)23-20(26)21(24)27)19(25)22-12(2)13-5-7-17-18(11-13)29-9-8-28-17/h4-7,10-12H,3,8-9H2,1-2H3,(H,22,25)(H,23,26)/t12-/m0/s1
InChIKeyNCMCGHAKBOLKLY-LBPRGKRZSA-N
MW395.42 g/mol
LogP1.97
Rot. Bonds4

About N-[(1S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-1-ethyl-2,3-dioxo-4H-quinoxaline-6-carboxamide

N-[(1S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-1-ethyl-2,3-dioxo-4H-quinoxaline-6-carboxamide (PubChem CID 40716634) has the molecular formula C21H21N3O5 and a molecular weight of 395.42 g/mol. Its IUPAC name is N-[(1S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-1-ethyl-2,3-dioxo-4H-quinoxaline-6-carboxamide.

Molecular Properties

Compound NameN-[(1S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-1-ethyl-2,3-dioxo-4H-quinoxaline-6-carboxamide
PubChem CID40716634
Molecular FormulaC21H21N3O5
Molecular Weight395.42 g/mol
Exact Mass395.15
IUPAC NameN-[(1S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-1-ethyl-2,3-dioxo-4H-quinoxaline-6-carboxamide
SMILESCCn1c(=O)c(=O)[nH]c2cc(C(=O)N[C@@H](C)c3ccc4c(c3)OCCO4)ccc21
InChIInChI=1S/C21H21N3O5/c1-3-24-16-6-4-14(10-15(16)23-20(26)21(24)27)19(25)22-12(2)13-5-7-17-18(11-13)29-9-8-28-17/h4-7,10-12H,3,8-9H2,1-2H3,(H,22,25)(H,23,26)/t12-/m0/s1
InChIKeyNCMCGHAKBOLKLY-LBPRGKRZSA-N
XLogP1.97
TPSA102.42 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.42
LogP ≤ 51.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}

Analyze N-[(1S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-1-ethyl-2,3-dioxo-4H-quinoxaline-6-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[(1S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropyl]-1-ethyl-2,3-dioxo-4H-quinoxaline-6-carboxamide
CID 51642632
1-ethyl-N-[(1S)-1-naphthalen-2-ylethyl]-2,3-dioxo-4H-quinoxaline-6-carboxamide
CID 40986105
N-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-1-ethyl-2,3-dioxo-4H-quinoxaline-6-carboxamide
CID 17468452
N-[(2S)-butan-2-yl]-1-ethyl-2,3-dioxo-4H-quinoxaline-6-carboxamide
CID 2557057
N-[(1S)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethyl]-2,3-dioxo-1,4-dihydroquinoxaline-6-carboxamide
CID 39496154
N-[1-(3-bromo-4-methoxyphenyl)ethyl]-1-ethyl-2,3-dioxo-4H-quinoxaline-6-carboxamide
CID 46433882
1-ethyl-2,3-dioxo-N-[2-oxo-2-(propan-2-ylamino)ethyl]-4H-quinoxaline-6-carboxamide
CID 27742876
N-[(1S)-1-phenylethyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide
CID 7534852
N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-9-oxofluorene-2-carboxamide
CID 16613066
N-[(1R)-1-(4-ethylphenyl)ethyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide
CID 27211907
3,4-dichloro-N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]benzamide
CID 55360682
N-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]-1-ethyl-2,3-dioxo-4H-quinoxaline-6-carboxamide
CID 43008996

Frequently Asked Questions

What is the IUPAC name of N-[(1S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-1-ethyl-2,3-dioxo-4H-quinoxaline-6-carboxamide?
The IUPAC name of N-[(1S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-1-ethyl-2,3-dioxo-4H-quinoxaline-6-carboxamide (CID 40716634) is N-[(1S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-1-ethyl-2,3-dioxo-4H-quinoxaline-6-carboxamide.
What is the SMILES notation for N-[(1S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-1-ethyl-2,3-dioxo-4H-quinoxaline-6-carboxamide?
The canonical SMILES for N-[(1S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-1-ethyl-2,3-dioxo-4H-quinoxaline-6-carboxamide is CCn1c(=O)c(=O)[nH]c2cc(C(=O)N[C@@H](C)c3ccc4c(c3)OCCO4)ccc21.
What is the InChIKey of N-[(1S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-1-ethyl-2,3-dioxo-4H-quinoxaline-6-carboxamide?
The InChIKey is NCMCGHAKBOLKLY-LBPRGKRZSA-N. The full InChI is InChI=1S/C21H21N3O5/c1-3-24-16-6-4-14(10-15(16)23-20(26)21(24)27)19(25)22-12(2)13-5-7-17-18(11-13)29-9-8-28-17/h4-7,10-12H,3,8-9H2,1-2H3,(H,22,25)(H,23,26)/t12-/m0/s1.
What are the key properties of N-[(1S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-1-ethyl-2,3-dioxo-4H-quinoxaline-6-carboxamide?
N-[(1S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-1-ethyl-2,3-dioxo-4H-quinoxaline-6-carboxamide has a molecular weight of 395.42 g/mol, XLogP of 1.97, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-1-ethyl-2,3-dioxo-4H-quinoxaline-6-carboxamide is sourced from PubChem (CID 40716634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).