sodium (E)-7-[5-(4-fluorophenyl)-1-methyl-2-oxo-7-propan-2-yl-4H-pyrido[2,3-d][1,3]oxazin-6-yl]-3,5-dihydroxyhept-6-enoate

C24H26FN2NaO6 — CID 23663593

IUPACsodium (E)-7-[5-(4-fluorophenyl)-1-methyl-2-oxo-7-propan-2-yl-4H-pyrido[2,3-d][1,3]oxazin-6-yl]-3,5-dihydroxyhept-6-enoate
SMILESCC(C)c1nc2c(c(-c3ccc(F)cc3)c1/C=C/C(O)CC(O)CC(=O)[O-])COC(=O)N2C.[Na+]
InChIInChI=1S/C24H27FN2O6.Na/c1-13(2)22-18(9-8-16(28)10-17(29)11-20(30)31)21(14-4-6-15(25)7-5-14)19-12-33-24(32)27(3)23(19)26-22;/h4-9,13,16-17,28-29H,10-12H2,1-3H3,(H,30,31);/q;+1/p-1/b9-8+;
InChIKeyQQZJGSRPEUOBAW-HRNDJLQDSA-M
MW480.47 g/mol
LogP-0.63
Rot. Bonds8

About sodium (E)-7-[5-(4-fluorophenyl)-1-methyl-2-oxo-7-propan-2-yl-4H-pyrido[2,3-d][1,3]oxazin-6-yl]-3,5-dihydroxyhept-6-enoate

sodium (E)-7-[5-(4-fluorophenyl)-1-methyl-2-oxo-7-propan-2-yl-4H-pyrido[2,3-d][1,3]oxazin-6-yl]-3,5-dihydroxyhept-6-enoate (PubChem CID 23663593) has the molecular formula C24H26FN2NaO6 and a molecular weight of 480.47 g/mol. Its IUPAC name is sodium (E)-7-[5-(4-fluorophenyl)-1-methyl-2-oxo-7-propan-2-yl-4H-pyrido[2,3-d][1,3]oxazin-6-yl]-3,5-dihydroxyhept-6-enoate.

Molecular Properties

Compound Namesodium (E)-7-[5-(4-fluorophenyl)-1-methyl-2-oxo-7-propan-2-yl-4H-pyrido[2,3-d][1,3]oxazin-6-yl]-3,5-dihydroxyhept-6-enoate
PubChem CID23663593
Molecular FormulaC24H26FN2NaO6
Molecular Weight480.47 g/mol
Exact Mass480.17
IUPAC Namesodium (E)-7-[5-(4-fluorophenyl)-1-methyl-2-oxo-7-propan-2-yl-4H-pyrido[2,3-d][1,3]oxazin-6-yl]-3,5-dihydroxyhept-6-enoate
SMILESCC(C)c1nc2c(c(-c3ccc(F)cc3)c1/C=C/C(O)CC(O)CC(=O)[O-])COC(=O)N2C.[Na+]
InChIInChI=1S/C24H27FN2O6.Na/c1-13(2)22-18(9-8-16(28)10-17(29)11-20(30)31)21(14-4-6-15(25)7-5-14)19-12-33-24(32)27(3)23(19)26-22;/h4-9,13,16-17,28-29H,10-12H2,1-3H3,(H,30,31);/q;+1/p-1/b9-8+;
InChIKeyQQZJGSRPEUOBAW-HRNDJLQDSA-M
XLogP-0.63
TPSA123.02 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.47
LogP ≤ 5-0.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze sodium (E)-7-[5-(4-fluorophenyl)-1-methyl-2-oxo-7-propan-2-yl-4H-pyrido[2,3-d][1,3]oxazin-6-yl]-3,5-dihydroxyhept-6-enoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of sodium (E)-7-[5-(4-fluorophenyl)-1-methyl-2-oxo-7-propan-2-yl-4H-pyrido[2,3-d][1,3]oxazin-6-yl]-3,5-dihydroxyhept-6-enoate?
The IUPAC name of sodium (E)-7-[5-(4-fluorophenyl)-1-methyl-2-oxo-7-propan-2-yl-4H-pyrido[2,3-d][1,3]oxazin-6-yl]-3,5-dihydroxyhept-6-enoate (CID 23663593) is sodium (E)-7-[5-(4-fluorophenyl)-1-methyl-2-oxo-7-propan-2-yl-4H-pyrido[2,3-d][1,3]oxazin-6-yl]-3,5-dihydroxyhept-6-enoate.
What is the SMILES notation for sodium (E)-7-[5-(4-fluorophenyl)-1-methyl-2-oxo-7-propan-2-yl-4H-pyrido[2,3-d][1,3]oxazin-6-yl]-3,5-dihydroxyhept-6-enoate?
The canonical SMILES for sodium (E)-7-[5-(4-fluorophenyl)-1-methyl-2-oxo-7-propan-2-yl-4H-pyrido[2,3-d][1,3]oxazin-6-yl]-3,5-dihydroxyhept-6-enoate is CC(C)c1nc2c(c(-c3ccc(F)cc3)c1/C=C/C(O)CC(O)CC(=O)[O-])COC(=O)N2C.[Na+].
What is the InChIKey of sodium (E)-7-[5-(4-fluorophenyl)-1-methyl-2-oxo-7-propan-2-yl-4H-pyrido[2,3-d][1,3]oxazin-6-yl]-3,5-dihydroxyhept-6-enoate?
The InChIKey is QQZJGSRPEUOBAW-HRNDJLQDSA-M. The full InChI is InChI=1S/C24H27FN2O6.Na/c1-13(2)22-18(9-8-16(28)10-17(29)11-20(30)31)21(14-4-6-15(25)7-5-14)19-12-33-24(32)27(3)23(19)26-22;/h4-9,13,16-17,28-29H,10-12H2,1-3H3,(H,30,31);/q;+1/p-1/b9-8+;.
What are the key properties of sodium (E)-7-[5-(4-fluorophenyl)-1-methyl-2-oxo-7-propan-2-yl-4H-pyrido[2,3-d][1,3]oxazin-6-yl]-3,5-dihydroxyhept-6-enoate?
sodium (E)-7-[5-(4-fluorophenyl)-1-methyl-2-oxo-7-propan-2-yl-4H-pyrido[2,3-d][1,3]oxazin-6-yl]-3,5-dihydroxyhept-6-enoate has a molecular weight of 480.47 g/mol, XLogP of -0.63, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for sodium (E)-7-[5-(4-fluorophenyl)-1-methyl-2-oxo-7-propan-2-yl-4H-pyrido[2,3-d][1,3]oxazin-6-yl]-3,5-dihydroxyhept-6-enoate is sourced from PubChem (CID 23663593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).