6-[5-(2-phenylmethoxyspiro[3.3]heptan-6-yl)-1,2,4-oxadiazol-3-yl]-3H-quinazolin-4-one

C24H22N4O3 — CID 155968872

IUPAC6-[5-(2-phenylmethoxyspiro[3.3]heptan-6-yl)-1,2,4-oxadiazol-3-yl]-3H-quinazolin-4-one
SMILESO=c1[nH]cnc2ccc(-c3noc(C4CC5(CC(OCc6ccccc6)C5)C4)n3)cc12
InChIInChI=1S/C24H22N4O3/c29-22-19-8-16(6-7-20(19)25-14-26-22)21-27-23(31-28-21)17-9-24(10-17)11-18(12-24)30-13-15-4-2-1-3-5-15/h1-8,14,17-18H,9-13H2,(H,25,26,29)
InChIKeyYNBANWLRNAZXOE-UHFFFAOYSA-N
MW414.47 g/mol
LogP4.22
Rot. Bonds5

About 6-[5-(2-phenylmethoxyspiro[3.3]heptan-6-yl)-1,2,4-oxadiazol-3-yl]-3H-quinazolin-4-one

6-[5-(2-phenylmethoxyspiro[3.3]heptan-6-yl)-1,2,4-oxadiazol-3-yl]-3H-quinazolin-4-one (PubChem CID 155968872) has the molecular formula C24H22N4O3 and a molecular weight of 414.47 g/mol. Its IUPAC name is 6-[5-(2-phenylmethoxyspiro[3.3]heptan-6-yl)-1,2,4-oxadiazol-3-yl]-3H-quinazolin-4-one.

Molecular Properties

Compound Name6-[5-(2-phenylmethoxyspiro[3.3]heptan-6-yl)-1,2,4-oxadiazol-3-yl]-3H-quinazolin-4-one
PubChem CID155968872
Molecular FormulaC24H22N4O3
Molecular Weight414.47 g/mol
Exact Mass414.17
IUPAC Name6-[5-(2-phenylmethoxyspiro[3.3]heptan-6-yl)-1,2,4-oxadiazol-3-yl]-3H-quinazolin-4-one
SMILESO=c1[nH]cnc2ccc(-c3noc(C4CC5(CC(OCc6ccccc6)C5)C4)n3)cc12
InChIInChI=1S/C24H22N4O3/c29-22-19-8-16(6-7-20(19)25-14-26-22)21-27-23(31-28-21)17-9-24(10-17)11-18(12-24)30-13-15-4-2-1-3-5-15/h1-8,14,17-18H,9-13H2,(H,25,26,29)
InChIKeyYNBANWLRNAZXOE-UHFFFAOYSA-N
XLogP4.22
TPSA93.90 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.47
LogP ≤ 54.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 6-[5-(2-phenylmethoxyspiro[3.3]heptan-6-yl)-1,2,4-oxadiazol-3-yl]-3H-quinazolin-4-one with MolForge

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Related Compounds

(5R)-5-[3-(3H-benzimidazol-5-yl)-1,2,4-oxadiazol-5-yl]-1-(2-phenylethyl)piperidin-2-one
CID 97115262
6-phenyl-3H-quinazolin-4-one
CID 135741302
4-[3-(3H-benzimidazol-5-yl)-1,2,4-oxadiazol-5-yl]-1-propan-2-ylpyrrolidin-2-one
CID 72911459
(5S)-5-[3-(3H-benzimidazol-5-yl)-1,2,4-oxadiazol-5-yl]-1-[(3-fluorophenyl)methyl]piperidin-2-one
CID 97143504
4-[3-(3H-benzimidazol-5-yl)-1,2,4-oxadiazol-5-yl]-1-cyclopropylpyrrolidin-2-one
CID 72879147
5-[3-(3H-benzimidazol-5-yl)-1,2,4-oxadiazol-5-yl]-1-(2-methoxyethyl)piperidin-2-one
CID 72922799
1-(3H-benzimidazol-5-yl)-1-[4-(5-cyclopropyl-1,2,4-oxadiazol-3-yl)phenyl]ethane-1,2-diamine
CID 146422703
3H-benzimidazol-5-yl-[3-(3-phenyl-1,2,4-oxadiazol-5-yl)pyrrolidin-1-yl]methanone
CID 87053044
1-[(3R)-3-[3-(3H-benzimidazol-5-yl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]-2-methoxyethanone
CID 97435593
ethane;7-phenylmethoxy-3H-quinazolin-4-one
CID 136656815
6-(3,5-dimethyl-1,2-oxazol-4-yl)-3H-quinazolin-4-one
CID 135755223
3-ethyl-6-[5-(5-oxo-1-phenylpyrrolidin-3-yl)-1,2,4-oxadiazol-3-yl]-1H-benzimidazol-2-one
CID 53065702

Frequently Asked Questions

What is the IUPAC name of 6-[5-(2-phenylmethoxyspiro[3.3]heptan-6-yl)-1,2,4-oxadiazol-3-yl]-3H-quinazolin-4-one?
The IUPAC name of 6-[5-(2-phenylmethoxyspiro[3.3]heptan-6-yl)-1,2,4-oxadiazol-3-yl]-3H-quinazolin-4-one (CID 155968872) is 6-[5-(2-phenylmethoxyspiro[3.3]heptan-6-yl)-1,2,4-oxadiazol-3-yl]-3H-quinazolin-4-one.
What is the SMILES notation for 6-[5-(2-phenylmethoxyspiro[3.3]heptan-6-yl)-1,2,4-oxadiazol-3-yl]-3H-quinazolin-4-one?
The canonical SMILES for 6-[5-(2-phenylmethoxyspiro[3.3]heptan-6-yl)-1,2,4-oxadiazol-3-yl]-3H-quinazolin-4-one is O=c1[nH]cnc2ccc(-c3noc(C4CC5(CC(OCc6ccccc6)C5)C4)n3)cc12.
What is the InChIKey of 6-[5-(2-phenylmethoxyspiro[3.3]heptan-6-yl)-1,2,4-oxadiazol-3-yl]-3H-quinazolin-4-one?
The InChIKey is YNBANWLRNAZXOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22N4O3/c29-22-19-8-16(6-7-20(19)25-14-26-22)21-27-23(31-28-21)17-9-24(10-17)11-18(12-24)30-13-15-4-2-1-3-5-15/h1-8,14,17-18H,9-13H2,(H,25,26,29).
What are the key properties of 6-[5-(2-phenylmethoxyspiro[3.3]heptan-6-yl)-1,2,4-oxadiazol-3-yl]-3H-quinazolin-4-one?
6-[5-(2-phenylmethoxyspiro[3.3]heptan-6-yl)-1,2,4-oxadiazol-3-yl]-3H-quinazolin-4-one has a molecular weight of 414.47 g/mol, XLogP of 4.22, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[5-(2-phenylmethoxyspiro[3.3]heptan-6-yl)-1,2,4-oxadiazol-3-yl]-3H-quinazolin-4-one is sourced from PubChem (CID 155968872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).