(5S)-3-[(E)-2-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]ethenyl]-6-phenyl-4-propyl-5-(3,4,5-trifluorophenyl)-5,6-dihydro-1,2,4-oxadiazine

C31H29F3N4O2 — CID 46216031

IUPAC(5S)-3-[(E)-2-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]ethenyl]-6-phenyl-4-propyl-5-(3,4,5-trifluorophenyl)-5,6-dihydro-1,2,4-oxadiazine
SMILESCCCN1C(/C=C/c2ccc(-n3cnc(C)c3)c(OC)c2)=NOC(c2ccccc2)[C@@H]1c1cc(F)c(F)c(F)c1
InChIInChI=1S/C31H29F3N4O2/c1-4-14-38-28(13-11-21-10-12-26(27(15-21)39-3)37-18-20(2)35-19-37)36-40-31(22-8-6-5-7-9-22)30(38)23-16-24(32)29(34)25(33)17-23/h5-13,15-19,30-31H,4,14H2,1-3H3/b13-11+/t30-,31?/m0/s1
InChIKeyTXBYVOFDVMDNPB-MKLJBCMHSA-N
MW546.59 g/mol
LogP7.16
Rot. Bonds8

About (5S)-3-[(E)-2-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]ethenyl]-6-phenyl-4-propyl-5-(3,4,5-trifluorophenyl)-5,6-dihydro-1,2,4-oxadiazine

(5S)-3-[(E)-2-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]ethenyl]-6-phenyl-4-propyl-5-(3,4,5-trifluorophenyl)-5,6-dihydro-1,2,4-oxadiazine (PubChem CID 46216031) has the molecular formula C31H29F3N4O2 and a molecular weight of 546.59 g/mol. Its IUPAC name is (5S)-3-[(E)-2-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]ethenyl]-6-phenyl-4-propyl-5-(3,4,5-trifluorophenyl)-5,6-dihydro-1,2,4-oxadiazine.

Molecular Properties

Compound Name(5S)-3-[(E)-2-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]ethenyl]-6-phenyl-4-propyl-5-(3,4,5-trifluorophenyl)-5,6-dihydro-1,2,4-oxadiazine
PubChem CID46216031
Molecular FormulaC31H29F3N4O2
Molecular Weight546.59 g/mol
Exact Mass546.22
IUPAC Name(5S)-3-[(E)-2-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]ethenyl]-6-phenyl-4-propyl-5-(3,4,5-trifluorophenyl)-5,6-dihydro-1,2,4-oxadiazine
SMILESCCCN1C(/C=C/c2ccc(-n3cnc(C)c3)c(OC)c2)=NOC(c2ccccc2)[C@@H]1c1cc(F)c(F)c(F)c1
InChIInChI=1S/C31H29F3N4O2/c1-4-14-38-28(13-11-21-10-12-26(27(15-21)39-3)37-18-20(2)35-19-37)36-40-31(22-8-6-5-7-9-22)30(38)23-16-24(32)29(34)25(33)17-23/h5-13,15-19,30-31H,4,14H2,1-3H3/b13-11+/t30-,31?/m0/s1
InChIKeyTXBYVOFDVMDNPB-MKLJBCMHSA-N
XLogP7.16
TPSA51.88 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500546.59
LogP ≤ 57.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (5S)-3-[(E)-2-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]ethenyl]-6-phenyl-4-propyl-5-(3,4,5-trifluorophenyl)-5,6-dihydro-1,2,4-oxadiazine?
The IUPAC name of (5S)-3-[(E)-2-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]ethenyl]-6-phenyl-4-propyl-5-(3,4,5-trifluorophenyl)-5,6-dihydro-1,2,4-oxadiazine (CID 46216031) is (5S)-3-[(E)-2-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]ethenyl]-6-phenyl-4-propyl-5-(3,4,5-trifluorophenyl)-5,6-dihydro-1,2,4-oxadiazine.
What is the SMILES notation for (5S)-3-[(E)-2-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]ethenyl]-6-phenyl-4-propyl-5-(3,4,5-trifluorophenyl)-5,6-dihydro-1,2,4-oxadiazine?
The canonical SMILES for (5S)-3-[(E)-2-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]ethenyl]-6-phenyl-4-propyl-5-(3,4,5-trifluorophenyl)-5,6-dihydro-1,2,4-oxadiazine is CCCN1C(/C=C/c2ccc(-n3cnc(C)c3)c(OC)c2)=NOC(c2ccccc2)[C@@H]1c1cc(F)c(F)c(F)c1.
What is the InChIKey of (5S)-3-[(E)-2-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]ethenyl]-6-phenyl-4-propyl-5-(3,4,5-trifluorophenyl)-5,6-dihydro-1,2,4-oxadiazine?
The InChIKey is TXBYVOFDVMDNPB-MKLJBCMHSA-N. The full InChI is InChI=1S/C31H29F3N4O2/c1-4-14-38-28(13-11-21-10-12-26(27(15-21)39-3)37-18-20(2)35-19-37)36-40-31(22-8-6-5-7-9-22)30(38)23-16-24(32)29(34)25(33)17-23/h5-13,15-19,30-31H,4,14H2,1-3H3/b13-11+/t30-,31?/m0/s1.
What are the key properties of (5S)-3-[(E)-2-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]ethenyl]-6-phenyl-4-propyl-5-(3,4,5-trifluorophenyl)-5,6-dihydro-1,2,4-oxadiazine?
(5S)-3-[(E)-2-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]ethenyl]-6-phenyl-4-propyl-5-(3,4,5-trifluorophenyl)-5,6-dihydro-1,2,4-oxadiazine has a molecular weight of 546.59 g/mol, XLogP of 7.16, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-3-[(E)-2-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]ethenyl]-6-phenyl-4-propyl-5-(3,4,5-trifluorophenyl)-5,6-dihydro-1,2,4-oxadiazine is sourced from PubChem (CID 46216031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).