5-[2-(1,3-benzodioxol-5-yl)-2-oxoethyl]-7-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]-[1,3]dioxolo[4,5-g]quinazoline-6,8-dione

C27H18N4O8 — CID 20918643

IUPAC5-[2-(1,3-benzodioxol-5-yl)-2-oxoethyl]-7-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]-[1,3]dioxolo[4,5-g]quinazoline-6,8-dione
SMILESO=C(Cn1c(=O)n(Cc2nc(-c3ccccc3)no2)c(=O)c2cc3c(cc21)OCO3)c1ccc2c(c1)OCO2
InChIInChI=1S/C27H18N4O8/c32-19(16-6-7-20-21(8-16)36-13-35-20)11-30-18-10-23-22(37-14-38-23)9-17(18)26(33)31(27(30)34)12-24-28-25(29-39-24)15-4-2-1-3-5-15/h1-10H,11-14H2
InChIKeyKFYYHKIYZOAQQT-UHFFFAOYSA-N
MW526.46 g/mol
LogP2.60
Rot. Bonds6

About 5-[2-(1,3-benzodioxol-5-yl)-2-oxoethyl]-7-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]-[1,3]dioxolo[4,5-g]quinazoline-6,8-dione

5-[2-(1,3-benzodioxol-5-yl)-2-oxoethyl]-7-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]-[1,3]dioxolo[4,5-g]quinazoline-6,8-dione (PubChem CID 20918643) has the molecular formula C27H18N4O8 and a molecular weight of 526.46 g/mol. Its IUPAC name is 5-[2-(1,3-benzodioxol-5-yl)-2-oxoethyl]-7-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]-[1,3]dioxolo[4,5-g]quinazoline-6,8-dione.

Molecular Properties

Compound Name5-[2-(1,3-benzodioxol-5-yl)-2-oxoethyl]-7-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]-[1,3]dioxolo[4,5-g]quinazoline-6,8-dione
PubChem CID20918643
Molecular FormulaC27H18N4O8
Molecular Weight526.46 g/mol
Exact Mass526.11
IUPAC Name5-[2-(1,3-benzodioxol-5-yl)-2-oxoethyl]-7-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]-[1,3]dioxolo[4,5-g]quinazoline-6,8-dione
SMILESO=C(Cn1c(=O)n(Cc2nc(-c3ccccc3)no2)c(=O)c2cc3c(cc21)OCO3)c1ccc2c(c1)OCO2
InChIInChI=1S/C27H18N4O8/c32-19(16-6-7-20-21(8-16)36-13-35-20)11-30-18-10-23-22(37-14-38-23)9-17(18)26(33)31(27(30)34)12-24-28-25(29-39-24)15-4-2-1-3-5-15/h1-10H,11-14H2
InChIKeyKFYYHKIYZOAQQT-UHFFFAOYSA-N
XLogP2.60
TPSA136.91 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500526.46
LogP ≤ 52.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Analyze 5-[2-(1,3-benzodioxol-5-yl)-2-oxoethyl]-7-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]-[1,3]dioxolo[4,5-g]quinazoline-6,8-dione with MolForge

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Related Compounds

7-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]-5H-[1,3]dioxolo[4,5-g]quinazoline-6,8-dione
CID 27373586
N-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]-1,3-benzodioxole-5-carboxamide
CID 2231244
N-(2-ethoxyphenyl)-2-[7-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]-6,8-dioxo-[1,3]dioxolo[4,5-g]quinazolin-5-yl]acetamide
CID 52910820
5-[2-(4-chlorophenyl)-2-oxoethyl]-7-[3-(3-methyl-1,2,4-oxadiazol-5-yl)propyl]-[1,3]dioxolo[4,5-g]quinazoline-6,8-dione
CID 52910850
N-tert-butyl-N-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]-1,3-benzodioxole-5-carboxamide
CID 6485271
3-(1,3-benzodioxol-5-yl)-N-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]propanamide
CID 53277941
2-[2,4-dioxo-3-[2-(3-phenyl-1,2,4-oxadiazol-5-yl)ethyl]quinazolin-1-yl]acetamide
CID 45106636
1-[2-(1,3-benzodioxol-5-yl)-2-oxoethyl]-3-(thiophen-2-ylmethyl)pyrido[3,2-d]pyrimidine-2,4-dione
CID 16842022
N-(2,3-dimethylphenyl)-2-[7-[2-(3-methyl-1,2,4-oxadiazol-5-yl)ethyl]-6,8-dioxo-[1,3]dioxolo[4,5-g]quinazolin-5-yl]acetamide
CID 52910827
[(3R)-1-[[3-(1,3-benzodioxol-5-yl)-1,2,4-oxadiazol-5-yl]methyl]piperidin-3-yl]-phenylmethanone
CID 26316620
3-[2-(1,3-benzodioxol-5-yl)-2-oxoethyl]-6-methyl-5-phenylthieno[2,3-d]pyrimidin-4-one
CID 8635039
3-[(2R)-butan-2-yl]-1-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]quinazoline-2,4-dione
CID 30850022

Frequently Asked Questions

What is the IUPAC name of 5-[2-(1,3-benzodioxol-5-yl)-2-oxoethyl]-7-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]-[1,3]dioxolo[4,5-g]quinazoline-6,8-dione?
The IUPAC name of 5-[2-(1,3-benzodioxol-5-yl)-2-oxoethyl]-7-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]-[1,3]dioxolo[4,5-g]quinazoline-6,8-dione (CID 20918643) is 5-[2-(1,3-benzodioxol-5-yl)-2-oxoethyl]-7-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]-[1,3]dioxolo[4,5-g]quinazoline-6,8-dione.
What is the SMILES notation for 5-[2-(1,3-benzodioxol-5-yl)-2-oxoethyl]-7-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]-[1,3]dioxolo[4,5-g]quinazoline-6,8-dione?
The canonical SMILES for 5-[2-(1,3-benzodioxol-5-yl)-2-oxoethyl]-7-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]-[1,3]dioxolo[4,5-g]quinazoline-6,8-dione is O=C(Cn1c(=O)n(Cc2nc(-c3ccccc3)no2)c(=O)c2cc3c(cc21)OCO3)c1ccc2c(c1)OCO2.
What is the InChIKey of 5-[2-(1,3-benzodioxol-5-yl)-2-oxoethyl]-7-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]-[1,3]dioxolo[4,5-g]quinazoline-6,8-dione?
The InChIKey is KFYYHKIYZOAQQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H18N4O8/c32-19(16-6-7-20-21(8-16)36-13-35-20)11-30-18-10-23-22(37-14-38-23)9-17(18)26(33)31(27(30)34)12-24-28-25(29-39-24)15-4-2-1-3-5-15/h1-10H,11-14H2.
What are the key properties of 5-[2-(1,3-benzodioxol-5-yl)-2-oxoethyl]-7-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]-[1,3]dioxolo[4,5-g]quinazoline-6,8-dione?
5-[2-(1,3-benzodioxol-5-yl)-2-oxoethyl]-7-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]-[1,3]dioxolo[4,5-g]quinazoline-6,8-dione has a molecular weight of 526.46 g/mol, XLogP of 2.60, 6 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-(1,3-benzodioxol-5-yl)-2-oxoethyl]-7-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]-[1,3]dioxolo[4,5-g]quinazoline-6,8-dione is sourced from PubChem (CID 20918643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).