[5-fluoro-2-[[(3-hydroxy-4-oxospiro[7,8-dihydro-6H-pyrimido[2,1-c][1,4]oxazepine-10,4'-oxane]-2-carbonyl)amino]methyl]phenyl]phosphonic acid

C20H23FN3O8P — CID 69206755

IUPAC[5-fluoro-2-[[(3-hydroxy-4-oxospiro[7,8-dihydro-6H-pyrimido[2,1-c][1,4]oxazepine-10,4'-oxane]-2-carbonyl)amino]methyl]phenyl]phosphonic acid
SMILESO=C(NCc1ccc(F)cc1P(=O)(O)O)c1nc2n(c(=O)c1O)CCCOC21CCOCC1
InChIInChI=1S/C20H23FN3O8P/c21-13-3-2-12(14(10-13)33(28,29)30)11-22-17(26)15-16(25)18(27)24-6-1-7-32-20(19(24)23-15)4-8-31-9-5-20/h2-3,10,25H,1,4-9,11H2,(H,22,26)(H2,28,29,30)
InChIKeyCWKJIWIJDIHWGP-UHFFFAOYSA-N
MW483.39 g/mol
LogP0.25
Rot. Bonds4

About [5-fluoro-2-[[(3-hydroxy-4-oxospiro[7,8-dihydro-6H-pyrimido[2,1-c][1,4]oxazepine-10,4'-oxane]-2-carbonyl)amino]methyl]phenyl]phosphonic acid

[5-fluoro-2-[[(3-hydroxy-4-oxospiro[7,8-dihydro-6H-pyrimido[2,1-c][1,4]oxazepine-10,4'-oxane]-2-carbonyl)amino]methyl]phenyl]phosphonic acid (PubChem CID 69206755) has the molecular formula C20H23FN3O8P and a molecular weight of 483.39 g/mol. Its IUPAC name is [5-fluoro-2-[[(3-hydroxy-4-oxospiro[7,8-dihydro-6H-pyrimido[2,1-c][1,4]oxazepine-10,4'-oxane]-2-carbonyl)amino]methyl]phenyl]phosphonic acid.

Molecular Properties

Compound Name[5-fluoro-2-[[(3-hydroxy-4-oxospiro[7,8-dihydro-6H-pyrimido[2,1-c][1,4]oxazepine-10,4'-oxane]-2-carbonyl)amino]methyl]phenyl]phosphonic acid
PubChem CID69206755
Molecular FormulaC20H23FN3O8P
Molecular Weight483.39 g/mol
Exact Mass483.12
IUPAC Name[5-fluoro-2-[[(3-hydroxy-4-oxospiro[7,8-dihydro-6H-pyrimido[2,1-c][1,4]oxazepine-10,4'-oxane]-2-carbonyl)amino]methyl]phenyl]phosphonic acid
SMILESO=C(NCc1ccc(F)cc1P(=O)(O)O)c1nc2n(c(=O)c1O)CCCOC21CCOCC1
InChIInChI=1S/C20H23FN3O8P/c21-13-3-2-12(14(10-13)33(28,29)30)11-22-17(26)15-16(25)18(27)24-6-1-7-32-20(19(24)23-15)4-8-31-9-5-20/h2-3,10,25H,1,4-9,11H2,(H,22,26)(H2,28,29,30)
InChIKeyCWKJIWIJDIHWGP-UHFFFAOYSA-N
XLogP0.25
TPSA160.21 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.39
LogP ≤ 50.25
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze [5-fluoro-2-[[(3-hydroxy-4-oxospiro[7,8-dihydro-6H-pyrimido[2,1-c][1,4]oxazepine-10,4'-oxane]-2-carbonyl)amino]methyl]phenyl]phosphonic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of [5-fluoro-2-[[(3-hydroxy-4-oxospiro[7,8-dihydro-6H-pyrimido[2,1-c][1,4]oxazepine-10,4'-oxane]-2-carbonyl)amino]methyl]phenyl]phosphonic acid?
The IUPAC name of [5-fluoro-2-[[(3-hydroxy-4-oxospiro[7,8-dihydro-6H-pyrimido[2,1-c][1,4]oxazepine-10,4'-oxane]-2-carbonyl)amino]methyl]phenyl]phosphonic acid (CID 69206755) is [5-fluoro-2-[[(3-hydroxy-4-oxospiro[7,8-dihydro-6H-pyrimido[2,1-c][1,4]oxazepine-10,4'-oxane]-2-carbonyl)amino]methyl]phenyl]phosphonic acid.
What is the SMILES notation for [5-fluoro-2-[[(3-hydroxy-4-oxospiro[7,8-dihydro-6H-pyrimido[2,1-c][1,4]oxazepine-10,4'-oxane]-2-carbonyl)amino]methyl]phenyl]phosphonic acid?
The canonical SMILES for [5-fluoro-2-[[(3-hydroxy-4-oxospiro[7,8-dihydro-6H-pyrimido[2,1-c][1,4]oxazepine-10,4'-oxane]-2-carbonyl)amino]methyl]phenyl]phosphonic acid is O=C(NCc1ccc(F)cc1P(=O)(O)O)c1nc2n(c(=O)c1O)CCCOC21CCOCC1.
What is the InChIKey of [5-fluoro-2-[[(3-hydroxy-4-oxospiro[7,8-dihydro-6H-pyrimido[2,1-c][1,4]oxazepine-10,4'-oxane]-2-carbonyl)amino]methyl]phenyl]phosphonic acid?
The InChIKey is CWKJIWIJDIHWGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23FN3O8P/c21-13-3-2-12(14(10-13)33(28,29)30)11-22-17(26)15-16(25)18(27)24-6-1-7-32-20(19(24)23-15)4-8-31-9-5-20/h2-3,10,25H,1,4-9,11H2,(H,22,26)(H2,28,29,30).
What are the key properties of [5-fluoro-2-[[(3-hydroxy-4-oxospiro[7,8-dihydro-6H-pyrimido[2,1-c][1,4]oxazepine-10,4'-oxane]-2-carbonyl)amino]methyl]phenyl]phosphonic acid?
[5-fluoro-2-[[(3-hydroxy-4-oxospiro[7,8-dihydro-6H-pyrimido[2,1-c][1,4]oxazepine-10,4'-oxane]-2-carbonyl)amino]methyl]phenyl]phosphonic acid has a molecular weight of 483.39 g/mol, XLogP of 0.25, 4 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [5-fluoro-2-[[(3-hydroxy-4-oxospiro[7,8-dihydro-6H-pyrimido[2,1-c][1,4]oxazepine-10,4'-oxane]-2-carbonyl)amino]methyl]phenyl]phosphonic acid is sourced from PubChem (CID 69206755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).