(3R,5S)-7-[5-(4-fluorophenyl)-1-methylsulfonyl-7-propan-2-yl-2,4-dihydropyrido[2,3-d][1,3]oxazin-6-yl]-3,5-dihydroxyhept-6-enoic acid

C24H29FN2O7S — CID 69310225

About (3R,5S)-7-[5-(4-fluorophenyl)-1-methylsulfonyl-7-propan-2-yl-2,4-dihydropyrido[2,3-d][1,3]oxazin-6-yl]-3,5-dihydroxyhept-6-enoic acid

(3R,5S)-7-[5-(4-fluorophenyl)-1-methylsulfonyl-7-propan-2-yl-2,4-dihydropyrido[2,3-d][1,3]oxazin-6-yl]-3,5-dihydroxyhept-6-enoic acid (PubChem CID 69310225) has the molecular formula C24H29FN2O7S and a molecular weight of 508.57 g/mol. Its IUPAC name is (3R,5S)-7-[5-(4-fluorophenyl)-1-methylsulfonyl-7-propan-2-yl-2,4-dihydropyrido[2,3-d][1,3]oxazin-6-yl]-3,5-dihydroxyhept-6-enoic acid.

Molecular Properties

• Compound Name: (3R,5S)-7-[5-(4-fluorophenyl)-1-methylsulfonyl-7-propan-2-yl-2,4-dihydropyrido[2,3-d][1,3]oxazin-6-yl]-3,5-dihydroxyhept-6-enoic acid
• PubChem CID: 69310225
• Molecular Formula: C24H29FN2O7S
• Molecular Weight: 508.57 g/mol
• Exact Mass: 508.17
• IUPAC Name: (3R,5S)-7-[5-(4-fluorophenyl)-1-methylsulfonyl-7-propan-2-yl-2,4-dihydropyrido[2,3-d][1,3]oxazin-6-yl]-3,5-dihydroxyhept-6-enoic acid
• SMILES: CC(C)c1nc2c(c(-c3ccc(F)cc3)c1C=C[C@@H](O)C[C@@H](O)CC(=O)O)COCN2S(C)(=O)=O
• InChI: InChI=1S/C24H29FN2O7S/c1-14(2)23-19(9-8-17(28)10-18(29)11-21(30)31)22(15-4-6-16(25)7-5-15)20-12-34-13-27(24(20)26-23)35(3,32)33/h4-9,14,17-18,28-29H,10-13H2,1-3H3,(H,30,31)/t17-,18-/m1/s1
• InChIKey: QURKJRYZUHYGPT-QZTJIDSGSA-N
• XLogP: 2.86
• TPSA: 137.26 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	508.57
LogP ≤ 5	2.86
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of (3R,5S)-7-[5-(4-fluorophenyl)-1-methylsulfonyl-7-propan-2-yl-2,4-dihydropyrido[2,3-d][1,3]oxazin-6-yl]-3,5-dihydroxyhept-6-enoic acid?

The IUPAC name of (3R,5S)-7-[5-(4-fluorophenyl)-1-methylsulfonyl-7-propan-2-yl-2,4-dihydropyrido[2,3-d][1,3]oxazin-6-yl]-3,5-dihydroxyhept-6-enoic acid (CID 69310225) is (3R,5S)-7-[5-(4-fluorophenyl)-1-methylsulfonyl-7-propan-2-yl-2,4-dihydropyrido[2,3-d][1,3]oxazin-6-yl]-3,5-dihydroxyhept-6-enoic acid.

What is the SMILES notation for (3R,5S)-7-[5-(4-fluorophenyl)-1-methylsulfonyl-7-propan-2-yl-2,4-dihydropyrido[2,3-d][1,3]oxazin-6-yl]-3,5-dihydroxyhept-6-enoic acid?

The canonical SMILES for (3R,5S)-7-[5-(4-fluorophenyl)-1-methylsulfonyl-7-propan-2-yl-2,4-dihydropyrido[2,3-d][1,3]oxazin-6-yl]-3,5-dihydroxyhept-6-enoic acid is CC(C)c1nc2c(c(-c3ccc(F)cc3)c1C=C[C@@H](O)C[C@@H](O)CC(=O)O)COCN2S(C)(=O)=O.

What is the InChIKey of (3R,5S)-7-[5-(4-fluorophenyl)-1-methylsulfonyl-7-propan-2-yl-2,4-dihydropyrido[2,3-d][1,3]oxazin-6-yl]-3,5-dihydroxyhept-6-enoic acid?

The InChIKey is QURKJRYZUHYGPT-QZTJIDSGSA-N. The full InChI is InChI=1S/C24H29FN2O7S/c1-14(2)23-19(9-8-17(28)10-18(29)11-21(30)31)22(15-4-6-16(25)7-5-15)20-12-34-13-27(24(20)26-23)35(3,32)33/h4-9,14,17-18,28-29H,10-13H2,1-3H3,(H,30,31)/t17-,18-/m1/s1.

What are the key properties of (3R,5S)-7-[5-(4-fluorophenyl)-1-methylsulfonyl-7-propan-2-yl-2,4-dihydropyrido[2,3-d][1,3]oxazin-6-yl]-3,5-dihydroxyhept-6-enoic acid?

(3R,5S)-7-[5-(4-fluorophenyl)-1-methylsulfonyl-7-propan-2-yl-2,4-dihydropyrido[2,3-d][1,3]oxazin-6-yl]-3,5-dihydroxyhept-6-enoic acid has a molecular weight of 508.57 g/mol, XLogP of 2.86, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (3R,5S)-7-[5-(4-fluorophenyl)-1-methylsulfonyl-7-propan-2-yl-2,4-dihydropyrido[2,3-d][1,3]oxazin-6-yl]-3,5-dihydroxyhept-6-enoic acid is sourced from PubChem (CID 69310225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).