3-[[3-[(3R,5R)-5-(4-methylphenyl)oxolan-3-yl]-1,2,4-oxadiazol-5-yl]methyl]-8H-quinazoline-4,7-dione

C22H20N4O4 — CID 157085114

IUPAC3-[[3-[(3R,5R)-5-(4-methylphenyl)oxolan-3-yl]-1,2,4-oxadiazol-5-yl]methyl]-8H-quinazoline-4,7-dione
SMILESCc1ccc([C@H]2C[C@H](c3noc(Cn4cnc5c(c4=O)C=CC(=O)C5)n3)CO2)cc1
InChIInChI=1S/C22H20N4O4/c1-13-2-4-14(5-3-13)19-8-15(11-29-19)21-24-20(30-25-21)10-26-12-23-18-9-16(27)6-7-17(18)22(26)28/h2-7,12,15,19H,8-11H2,1H3/t15-,19+/m0/s1
InChIKeyCLDBSQNVMURLHX-HNAYVOBHSA-N
MW404.43 g/mol
LogP2.37
Rot. Bonds4

About 3-[[3-[(3R,5R)-5-(4-methylphenyl)oxolan-3-yl]-1,2,4-oxadiazol-5-yl]methyl]-8H-quinazoline-4,7-dione

3-[[3-[(3R,5R)-5-(4-methylphenyl)oxolan-3-yl]-1,2,4-oxadiazol-5-yl]methyl]-8H-quinazoline-4,7-dione (PubChem CID 157085114) has the molecular formula C22H20N4O4 and a molecular weight of 404.43 g/mol. Its IUPAC name is 3-[[3-[(3R,5R)-5-(4-methylphenyl)oxolan-3-yl]-1,2,4-oxadiazol-5-yl]methyl]-8H-quinazoline-4,7-dione.

Molecular Properties

Compound Name3-[[3-[(3R,5R)-5-(4-methylphenyl)oxolan-3-yl]-1,2,4-oxadiazol-5-yl]methyl]-8H-quinazoline-4,7-dione
PubChem CID157085114
Molecular FormulaC22H20N4O4
Molecular Weight404.43 g/mol
Exact Mass404.15
IUPAC Name3-[[3-[(3R,5R)-5-(4-methylphenyl)oxolan-3-yl]-1,2,4-oxadiazol-5-yl]methyl]-8H-quinazoline-4,7-dione
SMILESCc1ccc([C@H]2C[C@H](c3noc(Cn4cnc5c(c4=O)C=CC(=O)C5)n3)CO2)cc1
InChIInChI=1S/C22H20N4O4/c1-13-2-4-14(5-3-13)19-8-15(11-29-19)21-24-20(30-25-21)10-26-12-23-18-9-16(27)6-7-17(18)22(26)28/h2-7,12,15,19H,8-11H2,1H3/t15-,19+/m0/s1
InChIKeyCLDBSQNVMURLHX-HNAYVOBHSA-N
XLogP2.37
TPSA100.11 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.43
LogP ≤ 52.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 3-[[3-[(3R,5R)-5-(4-methylphenyl)oxolan-3-yl]-1,2,4-oxadiazol-5-yl]methyl]-8H-quinazoline-4,7-dione?
The IUPAC name of 3-[[3-[(3R,5R)-5-(4-methylphenyl)oxolan-3-yl]-1,2,4-oxadiazol-5-yl]methyl]-8H-quinazoline-4,7-dione (CID 157085114) is 3-[[3-[(3R,5R)-5-(4-methylphenyl)oxolan-3-yl]-1,2,4-oxadiazol-5-yl]methyl]-8H-quinazoline-4,7-dione.
What is the SMILES notation for 3-[[3-[(3R,5R)-5-(4-methylphenyl)oxolan-3-yl]-1,2,4-oxadiazol-5-yl]methyl]-8H-quinazoline-4,7-dione?
The canonical SMILES for 3-[[3-[(3R,5R)-5-(4-methylphenyl)oxolan-3-yl]-1,2,4-oxadiazol-5-yl]methyl]-8H-quinazoline-4,7-dione is Cc1ccc([C@H]2C[C@H](c3noc(Cn4cnc5c(c4=O)C=CC(=O)C5)n3)CO2)cc1.
What is the InChIKey of 3-[[3-[(3R,5R)-5-(4-methylphenyl)oxolan-3-yl]-1,2,4-oxadiazol-5-yl]methyl]-8H-quinazoline-4,7-dione?
The InChIKey is CLDBSQNVMURLHX-HNAYVOBHSA-N. The full InChI is InChI=1S/C22H20N4O4/c1-13-2-4-14(5-3-13)19-8-15(11-29-19)21-24-20(30-25-21)10-26-12-23-18-9-16(27)6-7-17(18)22(26)28/h2-7,12,15,19H,8-11H2,1H3/t15-,19+/m0/s1.
What are the key properties of 3-[[3-[(3R,5R)-5-(4-methylphenyl)oxolan-3-yl]-1,2,4-oxadiazol-5-yl]methyl]-8H-quinazoline-4,7-dione?
3-[[3-[(3R,5R)-5-(4-methylphenyl)oxolan-3-yl]-1,2,4-oxadiazol-5-yl]methyl]-8H-quinazoline-4,7-dione has a molecular weight of 404.43 g/mol, XLogP of 2.37, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[3-[(3R,5R)-5-(4-methylphenyl)oxolan-3-yl]-1,2,4-oxadiazol-5-yl]methyl]-8H-quinazoline-4,7-dione is sourced from PubChem (CID 157085114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).