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

C18H11ClN4O5 — CID 74526684

IUPAC7-[[3-(2-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-8aH-[1,3]dioxolo[4,5-g]quinazoline-6,8-dione
SMILESO=C1N=C2C=C3OCOC3=CC2C(=O)N1Cc1nc(-c2ccccc2Cl)no1
InChIInChI=1S/C18H11ClN4O5/c19-11-4-2-1-3-9(11)16-21-15(28-22-16)7-23-17(24)10-5-13-14(27-8-26-13)6-12(10)20-18(23)25/h1-6,10H,7-8H2
InChIKeyDTOVZFGTQUNFPE-UHFFFAOYSA-N
MW398.76 g/mol
LogP2.70
Rot. Bonds3

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

7-[[3-(2-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-8aH-[1,3]dioxolo[4,5-g]quinazoline-6,8-dione (PubChem CID 74526684) has the molecular formula C18H11ClN4O5 and a molecular weight of 398.76 g/mol. Its IUPAC name is 7-[[3-(2-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-8aH-[1,3]dioxolo[4,5-g]quinazoline-6,8-dione.

Molecular Properties

Compound Name7-[[3-(2-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-8aH-[1,3]dioxolo[4,5-g]quinazoline-6,8-dione
PubChem CID74526684
Molecular FormulaC18H11ClN4O5
Molecular Weight398.76 g/mol
Exact Mass398.04
IUPAC Name7-[[3-(2-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-8aH-[1,3]dioxolo[4,5-g]quinazoline-6,8-dione
SMILESO=C1N=C2C=C3OCOC3=CC2C(=O)N1Cc1nc(-c2ccccc2Cl)no1
InChIInChI=1S/C18H11ClN4O5/c19-11-4-2-1-3-9(11)16-21-15(28-22-16)7-23-17(24)10-5-13-14(27-8-26-13)6-12(10)20-18(23)25/h1-6,10H,7-8H2
InChIKeyDTOVZFGTQUNFPE-UHFFFAOYSA-N
XLogP2.70
TPSA107.12 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.76
LogP ≤ 52.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

7-[[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-8aH-[1,3]dioxolo[4,5-g]quinazoline-6,8-dione
CID 74526685
1-[[3-(2-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]azetidin-3-amine
CID 65250028
2-[[3-(2-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-5-methyl-2,5,7-triazaspiro[3.4]octan-6-one
CID 154570489
3-[[3-(2-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-6-methyl-1,3-diazaspiro[4.5]decane-2,4-dione
CID 24521967
[1-[[3-(2-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]piperidin-4-yl]-pyrrolidin-1-ylmethanone
CID 42541544
2-[3-(2-chlorophenyl)-1,2,4-oxadiazol-5-yl]-1-phenylethanone
CID 63345476
(2Z)-3-[[3-(2-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-2-(3,3-dimethyl-2-oxobutylidene)-1,3-thiazolidin-4-one
CID 9353888
3-(2-chlorophenyl)-5-[(4-propan-2-ylpiperidin-1-yl)methyl]-1,2,4-oxadiazole
CID 137458185
(4S)-3'-[[3-(2-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]spiro[6,7-dihydro-5H-1-benzothiophene-4,5'-imidazolidine]-2',4'-dione
CID 41143646
[1-[[3-(2-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]piperidin-3-yl]-pyrrolidin-1-ylmethanone
CID 43933638
1-[[3-(2-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-(1-phenylpropyl)piperidine-4-carboxamide
CID 43927942
3-(2-chlorophenyl)-5-(piperidin-4-ylmethyl)-1,2,4-oxadiazole
CID 79608442

Frequently Asked Questions

What is the IUPAC name of 7-[[3-(2-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-8aH-[1,3]dioxolo[4,5-g]quinazoline-6,8-dione?
The IUPAC name of 7-[[3-(2-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-8aH-[1,3]dioxolo[4,5-g]quinazoline-6,8-dione (CID 74526684) is 7-[[3-(2-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-8aH-[1,3]dioxolo[4,5-g]quinazoline-6,8-dione.
What is the SMILES notation for 7-[[3-(2-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-8aH-[1,3]dioxolo[4,5-g]quinazoline-6,8-dione?
The canonical SMILES for 7-[[3-(2-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-8aH-[1,3]dioxolo[4,5-g]quinazoline-6,8-dione is O=C1N=C2C=C3OCOC3=CC2C(=O)N1Cc1nc(-c2ccccc2Cl)no1.
What is the InChIKey of 7-[[3-(2-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-8aH-[1,3]dioxolo[4,5-g]quinazoline-6,8-dione?
The InChIKey is DTOVZFGTQUNFPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H11ClN4O5/c19-11-4-2-1-3-9(11)16-21-15(28-22-16)7-23-17(24)10-5-13-14(27-8-26-13)6-12(10)20-18(23)25/h1-6,10H,7-8H2.
What are the key properties of 7-[[3-(2-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-8aH-[1,3]dioxolo[4,5-g]quinazoline-6,8-dione?
7-[[3-(2-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-8aH-[1,3]dioxolo[4,5-g]quinazoline-6,8-dione has a molecular weight of 398.76 g/mol, XLogP of 2.70, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[[3-(2-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-8aH-[1,3]dioxolo[4,5-g]quinazoline-6,8-dione is sourced from PubChem (CID 74526684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).