6-butyl-6-(4-fluorophenyl)-3-[1-[4-(6-oxo-1H-pyridin-3-yl)phenyl]ethyl]-1,3-oxazinan-2-one

C27H29FN2O3 — CID 91576367

About 6-butyl-6-(4-fluorophenyl)-3-[1-[4-(6-oxo-1H-pyridin-3-yl)phenyl]ethyl]-1,3-oxazinan-2-one

6-butyl-6-(4-fluorophenyl)-3-[1-[4-(6-oxo-1H-pyridin-3-yl)phenyl]ethyl]-1,3-oxazinan-2-one (PubChem CID 91576367) has the molecular formula C27H29FN2O3 and a molecular weight of 448.54 g/mol. Its IUPAC name is 6-butyl-6-(4-fluorophenyl)-3-[1-[4-(6-oxo-1H-pyridin-3-yl)phenyl]ethyl]-1,3-oxazinan-2-one.

Molecular Properties

• Compound Name: 6-butyl-6-(4-fluorophenyl)-3-[1-[4-(6-oxo-1H-pyridin-3-yl)phenyl]ethyl]-1,3-oxazinan-2-one
• PubChem CID: 91576367
• Molecular Formula: C27H29FN2O3
• Molecular Weight: 448.54 g/mol
• Exact Mass: 448.22
• IUPAC Name: 6-butyl-6-(4-fluorophenyl)-3-[1-[4-(6-oxo-1H-pyridin-3-yl)phenyl]ethyl]-1,3-oxazinan-2-one
• SMILES: CCCCC1(c2ccc(F)cc2)CCN(C(C)c2ccc(-c3ccc(=O)[nH]c3)cc2)C(=O)O1
• InChI: InChI=1S/C27H29FN2O3/c1-3-4-15-27(23-10-12-24(28)13-11-23)16-17-30(26(32)33-27)19(2)20-5-7-21(8-6-20)22-9-14-25(31)29-18-22/h5-14,18-19H,3-4,15-17H2,1-2H3,(H,29,31)
• InChIKey: KREHOYOSZZAVDK-UHFFFAOYSA-N
• XLogP: 6.17
• TPSA: 62.40 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 7
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	448.54
LogP ≤ 5	6.17
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of 6-butyl-6-(4-fluorophenyl)-3-[1-[4-(6-oxo-1H-pyridin-3-yl)phenyl]ethyl]-1,3-oxazinan-2-one?

The IUPAC name of 6-butyl-6-(4-fluorophenyl)-3-[1-[4-(6-oxo-1H-pyridin-3-yl)phenyl]ethyl]-1,3-oxazinan-2-one (CID 91576367) is 6-butyl-6-(4-fluorophenyl)-3-[1-[4-(6-oxo-1H-pyridin-3-yl)phenyl]ethyl]-1,3-oxazinan-2-one.

What is the SMILES notation for 6-butyl-6-(4-fluorophenyl)-3-[1-[4-(6-oxo-1H-pyridin-3-yl)phenyl]ethyl]-1,3-oxazinan-2-one?

The canonical SMILES for 6-butyl-6-(4-fluorophenyl)-3-[1-[4-(6-oxo-1H-pyridin-3-yl)phenyl]ethyl]-1,3-oxazinan-2-one is CCCCC1(c2ccc(F)cc2)CCN(C(C)c2ccc(-c3ccc(=O)[nH]c3)cc2)C(=O)O1.

What is the InChIKey of 6-butyl-6-(4-fluorophenyl)-3-[1-[4-(6-oxo-1H-pyridin-3-yl)phenyl]ethyl]-1,3-oxazinan-2-one?

The InChIKey is KREHOYOSZZAVDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29FN2O3/c1-3-4-15-27(23-10-12-24(28)13-11-23)16-17-30(26(32)33-27)19(2)20-5-7-21(8-6-20)22-9-14-25(31)29-18-22/h5-14,18-19H,3-4,15-17H2,1-2H3,(H,29,31).

What are the key properties of 6-butyl-6-(4-fluorophenyl)-3-[1-[4-(6-oxo-1H-pyridin-3-yl)phenyl]ethyl]-1,3-oxazinan-2-one?

6-butyl-6-(4-fluorophenyl)-3-[1-[4-(6-oxo-1H-pyridin-3-yl)phenyl]ethyl]-1,3-oxazinan-2-one has a molecular weight of 448.54 g/mol, XLogP of 6.17, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 6-butyl-6-(4-fluorophenyl)-3-[1-[4-(6-oxo-1H-pyridin-3-yl)phenyl]ethyl]-1,3-oxazinan-2-one is sourced from PubChem (CID 91576367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).