6,6-dimethyl-8-(3-methylbutyl)-5H-[1,3]dioxolo[4,5-g]quinoxalin-7-one

C16H22N2O3 — CID 82157901

IUPAC6,6-dimethyl-8-(3-methylbutyl)-5H-[1,3]dioxolo[4,5-g]quinoxalin-7-one
SMILESCC(C)CCN1C(=O)C(C)(C)Nc2cc3c(cc21)OCO3
InChIInChI=1S/C16H22N2O3/c1-10(2)5-6-18-12-8-14-13(20-9-21-14)7-11(12)17-16(3,4)15(18)19/h7-8,10,17H,5-6,9H2,1-4H3
InChIKeyKGRGEJGNFVPAEO-UHFFFAOYSA-N
MW290.36 g/mol
LogP3.00
Rot. Bonds3

About 6,6-dimethyl-8-(3-methylbutyl)-5H-[1,3]dioxolo[4,5-g]quinoxalin-7-one

6,6-dimethyl-8-(3-methylbutyl)-5H-[1,3]dioxolo[4,5-g]quinoxalin-7-one (PubChem CID 82157901) has the molecular formula C16H22N2O3 and a molecular weight of 290.36 g/mol. Its IUPAC name is 6,6-dimethyl-8-(3-methylbutyl)-5H-[1,3]dioxolo[4,5-g]quinoxalin-7-one.

Molecular Properties

Compound Name6,6-dimethyl-8-(3-methylbutyl)-5H-[1,3]dioxolo[4,5-g]quinoxalin-7-one
PubChem CID82157901
Molecular FormulaC16H22N2O3
Molecular Weight290.36 g/mol
Exact Mass290.16
IUPAC Name6,6-dimethyl-8-(3-methylbutyl)-5H-[1,3]dioxolo[4,5-g]quinoxalin-7-one
SMILESCC(C)CCN1C(=O)C(C)(C)Nc2cc3c(cc21)OCO3
InChIInChI=1S/C16H22N2O3/c1-10(2)5-6-18-12-8-14-13(20-9-21-14)7-11(12)17-16(3,4)15(18)19/h7-8,10,17H,5-6,9H2,1-4H3
InChIKeyKGRGEJGNFVPAEO-UHFFFAOYSA-N
XLogP3.00
TPSA50.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.36
LogP ≤ 53.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Related Compounds

6,7-difluoro-3,3-dimethyl-1-(3-methylbutyl)-4H-quinoxalin-2-one
CID 82157550
3-(7,7-dimethyl-8-oxo-3,6-dihydro-2H-[1,4]dioxino[2,3-g]quinoxalin-9-yl)propanoic acid
CID 94765802
6,7-dichloro-3,3-dimethyl-1-(2-methylpropyl)-4H-quinoxalin-2-one
CID 82157688
6,7-dichloro-3,3-dimethyl-1-propyl-4H-quinoxalin-2-one
CID 82157682
5-[2-(dimethylamino)ethyl]-7-propan-2-yl-7,8-dihydro-[1,3]dioxolo[4,5-g]quinoxalin-6-one
CID 82157951
5-[2-(dimethylamino)ethyl]-7,8-dihydro-[1,3]dioxolo[4,5-g]quinoxalin-6-one
CID 82157854
7-ethyl-5-propyl-7,8-dihydro-[1,3]dioxolo[4,5-g]quinoxalin-6-one
CID 82157916
3,3-dimethyl-5-(3-methylbutyl)-1,2-dihydro-1,5-benzodiazepin-4-one
CID 117015913
1-ethyl-6,7-difluoro-3,3-dimethyl-4H-quinoxalin-2-one
CID 82157548
[(2R)-1-(1,3-benzodioxol-5-ylmethylamino)-1-oxopropan-2-yl] 3-(4,4-dimethyl-2,5-dioxoimidazolidin-1-yl)propanoate
CID 8657661
5-methyl-7-propan-2-yl-7,8-dihydro-[1,3]dioxolo[4,5-g]quinoxalin-6-one
CID 82157944
7-methyl-5-prop-2-enyl-7,8-dihydro-[1,3]dioxolo[4,5-g]quinoxalin-6-one
CID 82157863

Frequently Asked Questions

What is the IUPAC name of 6,6-dimethyl-8-(3-methylbutyl)-5H-[1,3]dioxolo[4,5-g]quinoxalin-7-one?
The IUPAC name of 6,6-dimethyl-8-(3-methylbutyl)-5H-[1,3]dioxolo[4,5-g]quinoxalin-7-one (CID 82157901) is 6,6-dimethyl-8-(3-methylbutyl)-5H-[1,3]dioxolo[4,5-g]quinoxalin-7-one.
What is the SMILES notation for 6,6-dimethyl-8-(3-methylbutyl)-5H-[1,3]dioxolo[4,5-g]quinoxalin-7-one?
The canonical SMILES for 6,6-dimethyl-8-(3-methylbutyl)-5H-[1,3]dioxolo[4,5-g]quinoxalin-7-one is CC(C)CCN1C(=O)C(C)(C)Nc2cc3c(cc21)OCO3.
What is the InChIKey of 6,6-dimethyl-8-(3-methylbutyl)-5H-[1,3]dioxolo[4,5-g]quinoxalin-7-one?
The InChIKey is KGRGEJGNFVPAEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N2O3/c1-10(2)5-6-18-12-8-14-13(20-9-21-14)7-11(12)17-16(3,4)15(18)19/h7-8,10,17H,5-6,9H2,1-4H3.
What are the key properties of 6,6-dimethyl-8-(3-methylbutyl)-5H-[1,3]dioxolo[4,5-g]quinoxalin-7-one?
6,6-dimethyl-8-(3-methylbutyl)-5H-[1,3]dioxolo[4,5-g]quinoxalin-7-one has a molecular weight of 290.36 g/mol, XLogP of 3.00, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6,6-dimethyl-8-(3-methylbutyl)-5H-[1,3]dioxolo[4,5-g]quinoxalin-7-one is sourced from PubChem (CID 82157901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).