4-[(4-methoxyphenyl)methyl]-6-[2-oxo-5-(3-phenylmethoxypropyl)-1,3,4-oxadiazol-3-yl]pyrido[3,2-b][1,4]oxazin-3-one

C27H26N4O6 — CID 118556717

IUPAC4-[(4-methoxyphenyl)methyl]-6-[2-oxo-5-(3-phenylmethoxypropyl)-1,3,4-oxadiazol-3-yl]pyrido[3,2-b][1,4]oxazin-3-one
SMILESCOc1ccc(CN2C(=O)COc3ccc(-n4nc(CCCOCc5ccccc5)oc4=O)nc32)cc1
InChIInChI=1S/C27H26N4O6/c1-34-21-11-9-19(10-12-21)16-30-25(32)18-36-22-13-14-23(28-26(22)30)31-27(33)37-24(29-31)8-5-15-35-17-20-6-3-2-4-7-20/h2-4,6-7,9-14H,5,8,15-18H2,1H3
InChIKeyDTBAQGNDDXWAQF-UHFFFAOYSA-N
MW502.53 g/mol
LogP3.30
Rot. Bonds10

About 4-[(4-methoxyphenyl)methyl]-6-[2-oxo-5-(3-phenylmethoxypropyl)-1,3,4-oxadiazol-3-yl]pyrido[3,2-b][1,4]oxazin-3-one

4-[(4-methoxyphenyl)methyl]-6-[2-oxo-5-(3-phenylmethoxypropyl)-1,3,4-oxadiazol-3-yl]pyrido[3,2-b][1,4]oxazin-3-one (PubChem CID 118556717) has the molecular formula C27H26N4O6 and a molecular weight of 502.53 g/mol. Its IUPAC name is 4-[(4-methoxyphenyl)methyl]-6-[2-oxo-5-(3-phenylmethoxypropyl)-1,3,4-oxadiazol-3-yl]pyrido[3,2-b][1,4]oxazin-3-one.

Molecular Properties

Compound Name4-[(4-methoxyphenyl)methyl]-6-[2-oxo-5-(3-phenylmethoxypropyl)-1,3,4-oxadiazol-3-yl]pyrido[3,2-b][1,4]oxazin-3-one
PubChem CID118556717
Molecular FormulaC27H26N4O6
Molecular Weight502.53 g/mol
Exact Mass502.19
IUPAC Name4-[(4-methoxyphenyl)methyl]-6-[2-oxo-5-(3-phenylmethoxypropyl)-1,3,4-oxadiazol-3-yl]pyrido[3,2-b][1,4]oxazin-3-one
SMILESCOc1ccc(CN2C(=O)COc3ccc(-n4nc(CCCOCc5ccccc5)oc4=O)nc32)cc1
InChIInChI=1S/C27H26N4O6/c1-34-21-11-9-19(10-12-21)16-30-25(32)18-36-22-13-14-23(28-26(22)30)31-27(33)37-24(29-31)8-5-15-35-17-20-6-3-2-4-7-20/h2-4,6-7,9-14H,5,8,15-18H2,1H3
InChIKeyDTBAQGNDDXWAQF-UHFFFAOYSA-N
XLogP3.30
TPSA108.92 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500502.53
LogP ≤ 53.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[(4-methoxyphenyl)methyl]-6-[2-oxo-5-(3-phenylmethoxypropyl)-1,3,4-oxadiazol-3-yl]pyrido[3,2-b][1,4]oxazin-3-one?
The IUPAC name of 4-[(4-methoxyphenyl)methyl]-6-[2-oxo-5-(3-phenylmethoxypropyl)-1,3,4-oxadiazol-3-yl]pyrido[3,2-b][1,4]oxazin-3-one (CID 118556717) is 4-[(4-methoxyphenyl)methyl]-6-[2-oxo-5-(3-phenylmethoxypropyl)-1,3,4-oxadiazol-3-yl]pyrido[3,2-b][1,4]oxazin-3-one.
What is the SMILES notation for 4-[(4-methoxyphenyl)methyl]-6-[2-oxo-5-(3-phenylmethoxypropyl)-1,3,4-oxadiazol-3-yl]pyrido[3,2-b][1,4]oxazin-3-one?
The canonical SMILES for 4-[(4-methoxyphenyl)methyl]-6-[2-oxo-5-(3-phenylmethoxypropyl)-1,3,4-oxadiazol-3-yl]pyrido[3,2-b][1,4]oxazin-3-one is COc1ccc(CN2C(=O)COc3ccc(-n4nc(CCCOCc5ccccc5)oc4=O)nc32)cc1.
What is the InChIKey of 4-[(4-methoxyphenyl)methyl]-6-[2-oxo-5-(3-phenylmethoxypropyl)-1,3,4-oxadiazol-3-yl]pyrido[3,2-b][1,4]oxazin-3-one?
The InChIKey is DTBAQGNDDXWAQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26N4O6/c1-34-21-11-9-19(10-12-21)16-30-25(32)18-36-22-13-14-23(28-26(22)30)31-27(33)37-24(29-31)8-5-15-35-17-20-6-3-2-4-7-20/h2-4,6-7,9-14H,5,8,15-18H2,1H3.
What are the key properties of 4-[(4-methoxyphenyl)methyl]-6-[2-oxo-5-(3-phenylmethoxypropyl)-1,3,4-oxadiazol-3-yl]pyrido[3,2-b][1,4]oxazin-3-one?
4-[(4-methoxyphenyl)methyl]-6-[2-oxo-5-(3-phenylmethoxypropyl)-1,3,4-oxadiazol-3-yl]pyrido[3,2-b][1,4]oxazin-3-one has a molecular weight of 502.53 g/mol, XLogP of 3.30, 10 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-methoxyphenyl)methyl]-6-[2-oxo-5-(3-phenylmethoxypropyl)-1,3,4-oxadiazol-3-yl]pyrido[3,2-b][1,4]oxazin-3-one is sourced from PubChem (CID 118556717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).