3-benzoyl-1-[(3S,5S)-3-diethoxyphosphoryl-2-methyl-1,2-oxazolidin-5-yl]quinazoline-2,4-dione

C23H26N3O7P — CID 86279464

IUPAC3-benzoyl-1-[(3S,5S)-3-diethoxyphosphoryl-2-methyl-1,2-oxazolidin-5-yl]quinazoline-2,4-dione
SMILESCCOP(=O)(OCC)[C@H]1C[C@@H](n2c(=O)n(C(=O)c3ccccc3)c(=O)c3ccccc32)ON1C
InChIInChI=1S/C23H26N3O7P/c1-4-31-34(30,32-5-2)20-15-19(33-24(20)3)25-18-14-10-9-13-17(18)22(28)26(23(25)29)21(27)16-11-7-6-8-12-16/h6-14,19-20H,4-5,15H2,1-3H3/t19-,20-/m0/s1
InChIKeyCQEVETXPUOBSTE-PMACEKPBSA-N
MW487.45 g/mol
LogP3.21
Rot. Bonds7

About 3-benzoyl-1-[(3S,5S)-3-diethoxyphosphoryl-2-methyl-1,2-oxazolidin-5-yl]quinazoline-2,4-dione

3-benzoyl-1-[(3S,5S)-3-diethoxyphosphoryl-2-methyl-1,2-oxazolidin-5-yl]quinazoline-2,4-dione (PubChem CID 86279464) has the molecular formula C23H26N3O7P and a molecular weight of 487.45 g/mol. Its IUPAC name is 3-benzoyl-1-[(3S,5S)-3-diethoxyphosphoryl-2-methyl-1,2-oxazolidin-5-yl]quinazoline-2,4-dione.

Molecular Properties

Compound Name3-benzoyl-1-[(3S,5S)-3-diethoxyphosphoryl-2-methyl-1,2-oxazolidin-5-yl]quinazoline-2,4-dione
PubChem CID86279464
Molecular FormulaC23H26N3O7P
Molecular Weight487.45 g/mol
Exact Mass487.15
IUPAC Name3-benzoyl-1-[(3S,5S)-3-diethoxyphosphoryl-2-methyl-1,2-oxazolidin-5-yl]quinazoline-2,4-dione
SMILESCCOP(=O)(OCC)[C@H]1C[C@@H](n2c(=O)n(C(=O)c3ccccc3)c(=O)c3ccccc32)ON1C
InChIInChI=1S/C23H26N3O7P/c1-4-31-34(30,32-5-2)20-15-19(33-24(20)3)25-18-14-10-9-13-17(18)22(28)26(23(25)29)21(27)16-11-7-6-8-12-16/h6-14,19-20H,4-5,15H2,1-3H3/t19-,20-/m0/s1
InChIKeyCQEVETXPUOBSTE-PMACEKPBSA-N
XLogP3.21
TPSA109.07 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.45
LogP ≤ 53.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-benzoyl-1-[(3S,5S)-3-diethoxyphosphoryl-2-methyl-1,2-oxazolidin-5-yl]quinazoline-2,4-dione?
The IUPAC name of 3-benzoyl-1-[(3S,5S)-3-diethoxyphosphoryl-2-methyl-1,2-oxazolidin-5-yl]quinazoline-2,4-dione (CID 86279464) is 3-benzoyl-1-[(3S,5S)-3-diethoxyphosphoryl-2-methyl-1,2-oxazolidin-5-yl]quinazoline-2,4-dione.
What is the SMILES notation for 3-benzoyl-1-[(3S,5S)-3-diethoxyphosphoryl-2-methyl-1,2-oxazolidin-5-yl]quinazoline-2,4-dione?
The canonical SMILES for 3-benzoyl-1-[(3S,5S)-3-diethoxyphosphoryl-2-methyl-1,2-oxazolidin-5-yl]quinazoline-2,4-dione is CCOP(=O)(OCC)[C@H]1C[C@@H](n2c(=O)n(C(=O)c3ccccc3)c(=O)c3ccccc32)ON1C.
What is the InChIKey of 3-benzoyl-1-[(3S,5S)-3-diethoxyphosphoryl-2-methyl-1,2-oxazolidin-5-yl]quinazoline-2,4-dione?
The InChIKey is CQEVETXPUOBSTE-PMACEKPBSA-N. The full InChI is InChI=1S/C23H26N3O7P/c1-4-31-34(30,32-5-2)20-15-19(33-24(20)3)25-18-14-10-9-13-17(18)22(28)26(23(25)29)21(27)16-11-7-6-8-12-16/h6-14,19-20H,4-5,15H2,1-3H3/t19-,20-/m0/s1.
What are the key properties of 3-benzoyl-1-[(3S,5S)-3-diethoxyphosphoryl-2-methyl-1,2-oxazolidin-5-yl]quinazoline-2,4-dione?
3-benzoyl-1-[(3S,5S)-3-diethoxyphosphoryl-2-methyl-1,2-oxazolidin-5-yl]quinazoline-2,4-dione has a molecular weight of 487.45 g/mol, XLogP of 3.21, 7 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 3-benzoyl-1-[(3S,5S)-3-diethoxyphosphoryl-2-methyl-1,2-oxazolidin-5-yl]quinazoline-2,4-dione is sourced from PubChem (CID 86279464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).