6-(4-fluorophenyl)-6-(2-hydroxy-2-methylpropyl)-3-[(1S)-1-[4-(6-methylpyridazin-3-yl)phenyl]ethyl]-1,3-oxazinan-2-one

C27H30FN3O3 — CID 66857342

IUPAC6-(4-fluorophenyl)-6-(2-hydroxy-2-methylpropyl)-3-[(1S)-1-[4-(6-methylpyridazin-3-yl)phenyl]ethyl]-1,3-oxazinan-2-one
SMILESCc1ccc(-c2ccc([C@H](C)N3CCC(CC(C)(C)O)(c4ccc(F)cc4)OC3=O)cc2)nn1
InChIInChI=1S/C27H30FN3O3/c1-18-5-14-24(30-29-18)21-8-6-20(7-9-21)19(2)31-16-15-27(34-25(31)32,17-26(3,4)33)22-10-12-23(28)13-11-22/h5-14,19,33H,15-17H2,1-4H3/t19-,27?/m0/s1
InChIKeyOPKBRUXYVZMMSC-JDEXWRGDSA-N
MW463.55 g/mol
LogP5.55
Rot. Bonds6

About 6-(4-fluorophenyl)-6-(2-hydroxy-2-methylpropyl)-3-[(1S)-1-[4-(6-methylpyridazin-3-yl)phenyl]ethyl]-1,3-oxazinan-2-one

6-(4-fluorophenyl)-6-(2-hydroxy-2-methylpropyl)-3-[(1S)-1-[4-(6-methylpyridazin-3-yl)phenyl]ethyl]-1,3-oxazinan-2-one (PubChem CID 66857342) has the molecular formula C27H30FN3O3 and a molecular weight of 463.55 g/mol. Its IUPAC name is 6-(4-fluorophenyl)-6-(2-hydroxy-2-methylpropyl)-3-[(1S)-1-[4-(6-methylpyridazin-3-yl)phenyl]ethyl]-1,3-oxazinan-2-one.

Molecular Properties

Compound Name6-(4-fluorophenyl)-6-(2-hydroxy-2-methylpropyl)-3-[(1S)-1-[4-(6-methylpyridazin-3-yl)phenyl]ethyl]-1,3-oxazinan-2-one
PubChem CID66857342
Molecular FormulaC27H30FN3O3
Molecular Weight463.55 g/mol
Exact Mass463.23
IUPAC Name6-(4-fluorophenyl)-6-(2-hydroxy-2-methylpropyl)-3-[(1S)-1-[4-(6-methylpyridazin-3-yl)phenyl]ethyl]-1,3-oxazinan-2-one
SMILESCc1ccc(-c2ccc([C@H](C)N3CCC(CC(C)(C)O)(c4ccc(F)cc4)OC3=O)cc2)nn1
InChIInChI=1S/C27H30FN3O3/c1-18-5-14-24(30-29-18)21-8-6-20(7-9-21)19(2)31-16-15-27(34-25(31)32,17-26(3,4)33)22-10-12-23(28)13-11-22/h5-14,19,33H,15-17H2,1-4H3/t19-,27?/m0/s1
InChIKeyOPKBRUXYVZMMSC-JDEXWRGDSA-N
XLogP5.55
TPSA75.55 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500463.55
LogP ≤ 55.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 6-(4-fluorophenyl)-6-(2-hydroxy-2-methylpropyl)-3-[(1S)-1-[4-(6-methylpyridazin-3-yl)phenyl]ethyl]-1,3-oxazinan-2-one?
The IUPAC name of 6-(4-fluorophenyl)-6-(2-hydroxy-2-methylpropyl)-3-[(1S)-1-[4-(6-methylpyridazin-3-yl)phenyl]ethyl]-1,3-oxazinan-2-one (CID 66857342) is 6-(4-fluorophenyl)-6-(2-hydroxy-2-methylpropyl)-3-[(1S)-1-[4-(6-methylpyridazin-3-yl)phenyl]ethyl]-1,3-oxazinan-2-one.
What is the SMILES notation for 6-(4-fluorophenyl)-6-(2-hydroxy-2-methylpropyl)-3-[(1S)-1-[4-(6-methylpyridazin-3-yl)phenyl]ethyl]-1,3-oxazinan-2-one?
The canonical SMILES for 6-(4-fluorophenyl)-6-(2-hydroxy-2-methylpropyl)-3-[(1S)-1-[4-(6-methylpyridazin-3-yl)phenyl]ethyl]-1,3-oxazinan-2-one is Cc1ccc(-c2ccc([C@H](C)N3CCC(CC(C)(C)O)(c4ccc(F)cc4)OC3=O)cc2)nn1.
What is the InChIKey of 6-(4-fluorophenyl)-6-(2-hydroxy-2-methylpropyl)-3-[(1S)-1-[4-(6-methylpyridazin-3-yl)phenyl]ethyl]-1,3-oxazinan-2-one?
The InChIKey is OPKBRUXYVZMMSC-JDEXWRGDSA-N. The full InChI is InChI=1S/C27H30FN3O3/c1-18-5-14-24(30-29-18)21-8-6-20(7-9-21)19(2)31-16-15-27(34-25(31)32,17-26(3,4)33)22-10-12-23(28)13-11-22/h5-14,19,33H,15-17H2,1-4H3/t19-,27?/m0/s1.
What are the key properties of 6-(4-fluorophenyl)-6-(2-hydroxy-2-methylpropyl)-3-[(1S)-1-[4-(6-methylpyridazin-3-yl)phenyl]ethyl]-1,3-oxazinan-2-one?
6-(4-fluorophenyl)-6-(2-hydroxy-2-methylpropyl)-3-[(1S)-1-[4-(6-methylpyridazin-3-yl)phenyl]ethyl]-1,3-oxazinan-2-one has a molecular weight of 463.55 g/mol, XLogP of 5.55, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(4-fluorophenyl)-6-(2-hydroxy-2-methylpropyl)-3-[(1S)-1-[4-(6-methylpyridazin-3-yl)phenyl]ethyl]-1,3-oxazinan-2-one is sourced from PubChem (CID 66857342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).