(6R)-6-(4-fluorophenyl)-6-(3-hydroxypropyl)-3-[(1S)-1-[4-(6-methyl-2-pyridinyl)phenyl]ethyl]-1,3-oxazinan-2-one

C27H29FN2O3 — CID 58109134

IUPAC(6R)-6-(4-fluorophenyl)-6-(3-hydroxypropyl)-3-[(1S)-1-[4-(6-methyl-2-pyridinyl)phenyl]ethyl]-1,3-oxazinan-2-one
SMILESCc1cccc(-c2ccc([C@H](C)N3CC[C@](CCCO)(c4ccc(F)cc4)OC3=O)cc2)n1
InChIInChI=1S/C27H29FN2O3/c1-19-5-3-6-25(29-19)22-9-7-21(8-10-22)20(2)30-17-16-27(15-4-18-31,33-26(30)32)23-11-13-24(28)14-12-23/h3,5-14,20,31H,4,15-18H2,1-2H3/t20-,27+/m0/s1
InChIKeyAZIINXWXTMKZHK-CCLHPLFOSA-N
MW448.54 g/mol
LogP5.77
Rot. Bonds7

About (6R)-6-(4-fluorophenyl)-6-(3-hydroxypropyl)-3-[(1S)-1-[4-(6-methyl-2-pyridinyl)phenyl]ethyl]-1,3-oxazinan-2-one

(6R)-6-(4-fluorophenyl)-6-(3-hydroxypropyl)-3-[(1S)-1-[4-(6-methyl-2-pyridinyl)phenyl]ethyl]-1,3-oxazinan-2-one (PubChem CID 58109134) has the molecular formula C27H29FN2O3 and a molecular weight of 448.54 g/mol. Its IUPAC name is (6R)-6-(4-fluorophenyl)-6-(3-hydroxypropyl)-3-[(1S)-1-[4-(6-methyl-2-pyridinyl)phenyl]ethyl]-1,3-oxazinan-2-one.

Molecular Properties

Compound Name(6R)-6-(4-fluorophenyl)-6-(3-hydroxypropyl)-3-[(1S)-1-[4-(6-methyl-2-pyridinyl)phenyl]ethyl]-1,3-oxazinan-2-one
PubChem CID58109134
Molecular FormulaC27H29FN2O3
Molecular Weight448.54 g/mol
Exact Mass448.22
IUPAC Name(6R)-6-(4-fluorophenyl)-6-(3-hydroxypropyl)-3-[(1S)-1-[4-(6-methyl-2-pyridinyl)phenyl]ethyl]-1,3-oxazinan-2-one
SMILESCc1cccc(-c2ccc([C@H](C)N3CC[C@](CCCO)(c4ccc(F)cc4)OC3=O)cc2)n1
InChIInChI=1S/C27H29FN2O3/c1-19-5-3-6-25(29-19)22-9-7-21(8-10-22)20(2)30-17-16-27(15-4-18-31,33-26(30)32)23-11-13-24(28)14-12-23/h3,5-14,20,31H,4,15-18H2,1-2H3/t20-,27+/m0/s1
InChIKeyAZIINXWXTMKZHK-CCLHPLFOSA-N
XLogP5.77
TPSA62.66 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500448.54
LogP ≤ 55.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (6R)-6-(4-fluorophenyl)-6-(3-hydroxypropyl)-3-[(1S)-1-[4-(6-methyl-2-pyridinyl)phenyl]ethyl]-1,3-oxazinan-2-one?
The IUPAC name of (6R)-6-(4-fluorophenyl)-6-(3-hydroxypropyl)-3-[(1S)-1-[4-(6-methyl-2-pyridinyl)phenyl]ethyl]-1,3-oxazinan-2-one (CID 58109134) is (6R)-6-(4-fluorophenyl)-6-(3-hydroxypropyl)-3-[(1S)-1-[4-(6-methyl-2-pyridinyl)phenyl]ethyl]-1,3-oxazinan-2-one.
What is the SMILES notation for (6R)-6-(4-fluorophenyl)-6-(3-hydroxypropyl)-3-[(1S)-1-[4-(6-methyl-2-pyridinyl)phenyl]ethyl]-1,3-oxazinan-2-one?
The canonical SMILES for (6R)-6-(4-fluorophenyl)-6-(3-hydroxypropyl)-3-[(1S)-1-[4-(6-methyl-2-pyridinyl)phenyl]ethyl]-1,3-oxazinan-2-one is Cc1cccc(-c2ccc([C@H](C)N3CC[C@](CCCO)(c4ccc(F)cc4)OC3=O)cc2)n1.
What is the InChIKey of (6R)-6-(4-fluorophenyl)-6-(3-hydroxypropyl)-3-[(1S)-1-[4-(6-methyl-2-pyridinyl)phenyl]ethyl]-1,3-oxazinan-2-one?
The InChIKey is AZIINXWXTMKZHK-CCLHPLFOSA-N. The full InChI is InChI=1S/C27H29FN2O3/c1-19-5-3-6-25(29-19)22-9-7-21(8-10-22)20(2)30-17-16-27(15-4-18-31,33-26(30)32)23-11-13-24(28)14-12-23/h3,5-14,20,31H,4,15-18H2,1-2H3/t20-,27+/m0/s1.
What are the key properties of (6R)-6-(4-fluorophenyl)-6-(3-hydroxypropyl)-3-[(1S)-1-[4-(6-methyl-2-pyridinyl)phenyl]ethyl]-1,3-oxazinan-2-one?
(6R)-6-(4-fluorophenyl)-6-(3-hydroxypropyl)-3-[(1S)-1-[4-(6-methyl-2-pyridinyl)phenyl]ethyl]-1,3-oxazinan-2-one has a molecular weight of 448.54 g/mol, XLogP of 5.77, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (6R)-6-(4-fluorophenyl)-6-(3-hydroxypropyl)-3-[(1S)-1-[4-(6-methyl-2-pyridinyl)phenyl]ethyl]-1,3-oxazinan-2-one is sourced from PubChem (CID 58109134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).