(4S)-9-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-4-phenyl-4,6,7,8-tetrahydro-3H-pyrido[2,1-c][1,2,4]oxadiazine

C25H26N4O2 — CID 123814568

IUPAC(4S)-9-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-4-phenyl-4,6,7,8-tetrahydro-3H-pyrido[2,1-c][1,2,4]oxadiazine
SMILESCOc1cc(C=C2CCCN3C2=NOC[C@@H]3c2ccccc2)ccc1-n1cnc(C)c1
InChIInChI=1S/C25H26N4O2/c1-18-15-28(17-26-18)22-11-10-19(14-24(22)30-2)13-21-9-6-12-29-23(16-31-27-25(21)29)20-7-4-3-5-8-20/h3-5,7-8,10-11,13-15,17,23H,6,9,12,16H2,1-2H3/t23-/m1/s1
InChIKeySDOYMBSOCUJCJG-HSZRJFAPSA-N
MW414.51 g/mol
LogP4.75
Rot. Bonds4

About (4S)-9-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-4-phenyl-4,6,7,8-tetrahydro-3H-pyrido[2,1-c][1,2,4]oxadiazine

(4S)-9-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-4-phenyl-4,6,7,8-tetrahydro-3H-pyrido[2,1-c][1,2,4]oxadiazine (PubChem CID 123814568) has the molecular formula C25H26N4O2 and a molecular weight of 414.51 g/mol. Its IUPAC name is (4S)-9-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-4-phenyl-4,6,7,8-tetrahydro-3H-pyrido[2,1-c][1,2,4]oxadiazine.

Molecular Properties

Compound Name(4S)-9-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-4-phenyl-4,6,7,8-tetrahydro-3H-pyrido[2,1-c][1,2,4]oxadiazine
PubChem CID123814568
Molecular FormulaC25H26N4O2
Molecular Weight414.51 g/mol
Exact Mass414.21
IUPAC Name(4S)-9-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-4-phenyl-4,6,7,8-tetrahydro-3H-pyrido[2,1-c][1,2,4]oxadiazine
SMILESCOc1cc(C=C2CCCN3C2=NOC[C@@H]3c2ccccc2)ccc1-n1cnc(C)c1
InChIInChI=1S/C25H26N4O2/c1-18-15-28(17-26-18)22-11-10-19(14-24(22)30-2)13-21-9-6-12-29-23(16-31-27-25(21)29)20-7-4-3-5-8-20/h3-5,7-8,10-11,13-15,17,23H,6,9,12,16H2,1-2H3/t23-/m1/s1
InChIKeySDOYMBSOCUJCJG-HSZRJFAPSA-N
XLogP4.75
TPSA51.88 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.51
LogP ≤ 54.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze (4S)-9-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-4-phenyl-4,6,7,8-tetrahydro-3H-pyrido[2,1-c][1,2,4]oxadiazine with MolForge

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Related Compounds

(4S,9E)-4-(3,5-dichlorophenyl)-9-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-4,6,7,8-tetrahydro-3H-pyrido[2,1-c][1,2,4]oxadiazine
CID 58528761
4-(3,5-dichlorophenyl)-9-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-4,6,7,8-tetrahydro-3H-pyrido[2,1-c][1,2,4]oxadiazine
CID 75147536
(4R,9E)-4-(3,5-difluoro-4-methylphenyl)-9-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-4,6,7,8-tetrahydro-3H-pyrido[2,1-c][1,2,4]oxadiazine
CID 90045709
(4S)-4-(3,5-difluoro-4-methoxyphenyl)-9-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-4,6,7,8-tetrahydro-3H-pyrido[2,1-c][1,2,4]oxadiazine
CID 123681106
(4R)-10-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-4-(3,4,5-trifluorophenyl)-3,4,6,7,8,9-hexahydro-[1,2,4]oxadiazino[4,3-a]azepine
CID 123460254
(4S)-4-benzyl-9-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-4,6,7,8-tetrahydro-3H-pyrido[2,1-c][1,2,4]oxadiazine
CID 123346936
(4S,9E)-9-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-4-propan-2-yl-4,6,7,8-tetrahydro-3H-pyrido[2,1-c][1,2,4]oxadiazine
CID 46206542
(4S,9E)-4-(2,2-dimethylpropyl)-9-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-4,6,7,8-tetrahydro-3H-pyrido[2,1-c][1,2,4]oxadiazine
CID 90045748
(5R,10E)-5-(3,5-difluorophenyl)-10-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-3,4,5,7,8,9-hexahydropyrido[2,1-c][1,2,4]oxadiazepine
CID 46214506
(10E)-10-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-5-(3,4,5-trifluorophenyl)-3,4,5,7,8,9-hexahydropyrido[2,1-c][1,2,4]oxadiazepine
CID 46215153
(9E)-9-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-4-(oxan-4-yl)-4,6,7,8-tetrahydro-3H-pyrido[2,1-c][1,2,4]oxadiazine
CID 46205875
1-[(9E)-9-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-4,6,7,8-tetrahydro-3H-pyrido[2,1-c][1,2,4]oxadiazin-4-yl]-2-methylpropan-2-ol
CID 46203931

Frequently Asked Questions

What is the IUPAC name of (4S)-9-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-4-phenyl-4,6,7,8-tetrahydro-3H-pyrido[2,1-c][1,2,4]oxadiazine?
The IUPAC name of (4S)-9-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-4-phenyl-4,6,7,8-tetrahydro-3H-pyrido[2,1-c][1,2,4]oxadiazine (CID 123814568) is (4S)-9-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-4-phenyl-4,6,7,8-tetrahydro-3H-pyrido[2,1-c][1,2,4]oxadiazine.
What is the SMILES notation for (4S)-9-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-4-phenyl-4,6,7,8-tetrahydro-3H-pyrido[2,1-c][1,2,4]oxadiazine?
The canonical SMILES for (4S)-9-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-4-phenyl-4,6,7,8-tetrahydro-3H-pyrido[2,1-c][1,2,4]oxadiazine is COc1cc(C=C2CCCN3C2=NOC[C@@H]3c2ccccc2)ccc1-n1cnc(C)c1.
What is the InChIKey of (4S)-9-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-4-phenyl-4,6,7,8-tetrahydro-3H-pyrido[2,1-c][1,2,4]oxadiazine?
The InChIKey is SDOYMBSOCUJCJG-HSZRJFAPSA-N. The full InChI is InChI=1S/C25H26N4O2/c1-18-15-28(17-26-18)22-11-10-19(14-24(22)30-2)13-21-9-6-12-29-23(16-31-27-25(21)29)20-7-4-3-5-8-20/h3-5,7-8,10-11,13-15,17,23H,6,9,12,16H2,1-2H3/t23-/m1/s1.
What are the key properties of (4S)-9-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-4-phenyl-4,6,7,8-tetrahydro-3H-pyrido[2,1-c][1,2,4]oxadiazine?
(4S)-9-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-4-phenyl-4,6,7,8-tetrahydro-3H-pyrido[2,1-c][1,2,4]oxadiazine has a molecular weight of 414.51 g/mol, XLogP of 4.75, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-9-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-4-phenyl-4,6,7,8-tetrahydro-3H-pyrido[2,1-c][1,2,4]oxadiazine is sourced from PubChem (CID 123814568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).