N-[3-[(6R)-6-(4-fluorophenyl)-3-[(1S)-1-[4-(6-methoxy-3-pyridinyl)phenyl]ethyl]-2-oxo-1,3-oxazinan-6-yl]propyl]methanesulfonamide

C28H32FN3O5S — CID 58109457

IUPACN-[3-[(6R)-6-(4-fluorophenyl)-3-[(1S)-1-[4-(6-methoxy-3-pyridinyl)phenyl]ethyl]-2-oxo-1,3-oxazinan-6-yl]propyl]methanesulfonamide
SMILESCOc1ccc(-c2ccc([C@H](C)N3CC[C@](CCCNS(C)(=O)=O)(c4ccc(F)cc4)OC3=O)cc2)cn1
InChIInChI=1S/C28H32FN3O5S/c1-20(21-5-7-22(8-6-21)23-9-14-26(36-2)30-19-23)32-18-16-28(37-27(32)33,15-4-17-31-38(3,34)35)24-10-12-25(29)13-11-24/h5-14,19-20,31H,4,15-18H2,1-3H3/t20-,28+/m0/s1
InChIKeyJOOMSWDBNQVCGG-WTYVLRPYSA-N
MW541.65 g/mol
LogP5.02
Rot. Bonds10

About N-[3-[(6R)-6-(4-fluorophenyl)-3-[(1S)-1-[4-(6-methoxy-3-pyridinyl)phenyl]ethyl]-2-oxo-1,3-oxazinan-6-yl]propyl]methanesulfonamide

N-[3-[(6R)-6-(4-fluorophenyl)-3-[(1S)-1-[4-(6-methoxy-3-pyridinyl)phenyl]ethyl]-2-oxo-1,3-oxazinan-6-yl]propyl]methanesulfonamide (PubChem CID 58109457) has the molecular formula C28H32FN3O5S and a molecular weight of 541.65 g/mol. Its IUPAC name is N-[3-[(6R)-6-(4-fluorophenyl)-3-[(1S)-1-[4-(6-methoxy-3-pyridinyl)phenyl]ethyl]-2-oxo-1,3-oxazinan-6-yl]propyl]methanesulfonamide.

Molecular Properties

Compound NameN-[3-[(6R)-6-(4-fluorophenyl)-3-[(1S)-1-[4-(6-methoxy-3-pyridinyl)phenyl]ethyl]-2-oxo-1,3-oxazinan-6-yl]propyl]methanesulfonamide
PubChem CID58109457
Molecular FormulaC28H32FN3O5S
Molecular Weight541.65 g/mol
Exact Mass541.20
IUPAC NameN-[3-[(6R)-6-(4-fluorophenyl)-3-[(1S)-1-[4-(6-methoxy-3-pyridinyl)phenyl]ethyl]-2-oxo-1,3-oxazinan-6-yl]propyl]methanesulfonamide
SMILESCOc1ccc(-c2ccc([C@H](C)N3CC[C@](CCCNS(C)(=O)=O)(c4ccc(F)cc4)OC3=O)cc2)cn1
InChIInChI=1S/C28H32FN3O5S/c1-20(21-5-7-22(8-6-21)23-9-14-26(36-2)30-19-23)32-18-16-28(37-27(32)33,15-4-17-31-38(3,34)35)24-10-12-25(29)13-11-24/h5-14,19-20,31H,4,15-18H2,1-3H3/t20-,28+/m0/s1
InChIKeyJOOMSWDBNQVCGG-WTYVLRPYSA-N
XLogP5.02
TPSA97.83 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500541.65
LogP ≤ 55.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[3-[(6R)-6-(4-fluorophenyl)-3-[(1S)-1-[4-(6-methoxy-3-pyridinyl)phenyl]ethyl]-2-oxo-1,3-oxazinan-6-yl]propyl]methanesulfonamide?
The IUPAC name of N-[3-[(6R)-6-(4-fluorophenyl)-3-[(1S)-1-[4-(6-methoxy-3-pyridinyl)phenyl]ethyl]-2-oxo-1,3-oxazinan-6-yl]propyl]methanesulfonamide (CID 58109457) is N-[3-[(6R)-6-(4-fluorophenyl)-3-[(1S)-1-[4-(6-methoxy-3-pyridinyl)phenyl]ethyl]-2-oxo-1,3-oxazinan-6-yl]propyl]methanesulfonamide.
What is the SMILES notation for N-[3-[(6R)-6-(4-fluorophenyl)-3-[(1S)-1-[4-(6-methoxy-3-pyridinyl)phenyl]ethyl]-2-oxo-1,3-oxazinan-6-yl]propyl]methanesulfonamide?
The canonical SMILES for N-[3-[(6R)-6-(4-fluorophenyl)-3-[(1S)-1-[4-(6-methoxy-3-pyridinyl)phenyl]ethyl]-2-oxo-1,3-oxazinan-6-yl]propyl]methanesulfonamide is COc1ccc(-c2ccc([C@H](C)N3CC[C@](CCCNS(C)(=O)=O)(c4ccc(F)cc4)OC3=O)cc2)cn1.
What is the InChIKey of N-[3-[(6R)-6-(4-fluorophenyl)-3-[(1S)-1-[4-(6-methoxy-3-pyridinyl)phenyl]ethyl]-2-oxo-1,3-oxazinan-6-yl]propyl]methanesulfonamide?
The InChIKey is JOOMSWDBNQVCGG-WTYVLRPYSA-N. The full InChI is InChI=1S/C28H32FN3O5S/c1-20(21-5-7-22(8-6-21)23-9-14-26(36-2)30-19-23)32-18-16-28(37-27(32)33,15-4-17-31-38(3,34)35)24-10-12-25(29)13-11-24/h5-14,19-20,31H,4,15-18H2,1-3H3/t20-,28+/m0/s1.
What are the key properties of N-[3-[(6R)-6-(4-fluorophenyl)-3-[(1S)-1-[4-(6-methoxy-3-pyridinyl)phenyl]ethyl]-2-oxo-1,3-oxazinan-6-yl]propyl]methanesulfonamide?
N-[3-[(6R)-6-(4-fluorophenyl)-3-[(1S)-1-[4-(6-methoxy-3-pyridinyl)phenyl]ethyl]-2-oxo-1,3-oxazinan-6-yl]propyl]methanesulfonamide has a molecular weight of 541.65 g/mol, XLogP of 5.02, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[(6R)-6-(4-fluorophenyl)-3-[(1S)-1-[4-(6-methoxy-3-pyridinyl)phenyl]ethyl]-2-oxo-1,3-oxazinan-6-yl]propyl]methanesulfonamide is sourced from PubChem (CID 58109457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).