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

C23H30N4O2 — CID 46206875

IUPAC(4S,9E)-4-tert-butyl-9-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-4,6,7,8-tetrahydro-3H-pyrido[2,1-c][1,2,4]oxadiazine
SMILESCOc1cc(/C=C2\CCCN3C2=NOC[C@@H]3C(C)(C)C)ccc1-n1cnc(C)c1
InChIInChI=1S/C23H30N4O2/c1-16-13-26(15-24-16)19-9-8-17(12-20(19)28-5)11-18-7-6-10-27-21(23(2,3)4)14-29-25-22(18)27/h8-9,11-13,15,21H,6-7,10,14H2,1-5H3/b18-11+/t21-/m1/s1
InChIKeyNZIUOHIPZKVYDE-LAINMTBBSA-N
MW394.52 g/mol
LogP4.43
Rot. Bonds3

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

(4S,9E)-4-tert-butyl-9-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-4,6,7,8-tetrahydro-3H-pyrido[2,1-c][1,2,4]oxadiazine (PubChem CID 46206875) has the molecular formula C23H30N4O2 and a molecular weight of 394.52 g/mol. Its IUPAC name is (4S,9E)-4-tert-butyl-9-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-4,6,7,8-tetrahydro-3H-pyrido[2,1-c][1,2,4]oxadiazine.

Molecular Properties

Compound Name(4S,9E)-4-tert-butyl-9-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-4,6,7,8-tetrahydro-3H-pyrido[2,1-c][1,2,4]oxadiazine
PubChem CID46206875
Molecular FormulaC23H30N4O2
Molecular Weight394.52 g/mol
Exact Mass394.24
IUPAC Name(4S,9E)-4-tert-butyl-9-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-4,6,7,8-tetrahydro-3H-pyrido[2,1-c][1,2,4]oxadiazine
SMILESCOc1cc(/C=C2\CCCN3C2=NOC[C@@H]3C(C)(C)C)ccc1-n1cnc(C)c1
InChIInChI=1S/C23H30N4O2/c1-16-13-26(15-24-16)19-9-8-17(12-20(19)28-5)11-18-7-6-10-27-21(23(2,3)4)14-29-25-22(18)27/h8-9,11-13,15,21H,6-7,10,14H2,1-5H3/b18-11+/t21-/m1/s1
InChIKeyNZIUOHIPZKVYDE-LAINMTBBSA-N
XLogP4.43
TPSA51.88 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.52
LogP ≤ 54.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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

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Frequently Asked Questions

What is the IUPAC name of (4S,9E)-4-tert-butyl-9-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-4,6,7,8-tetrahydro-3H-pyrido[2,1-c][1,2,4]oxadiazine?
The IUPAC name of (4S,9E)-4-tert-butyl-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 46206875) is (4S,9E)-4-tert-butyl-9-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-4,6,7,8-tetrahydro-3H-pyrido[2,1-c][1,2,4]oxadiazine.
What is the SMILES notation for (4S,9E)-4-tert-butyl-9-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-4,6,7,8-tetrahydro-3H-pyrido[2,1-c][1,2,4]oxadiazine?
The canonical SMILES for (4S,9E)-4-tert-butyl-9-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-4,6,7,8-tetrahydro-3H-pyrido[2,1-c][1,2,4]oxadiazine is COc1cc(/C=C2\CCCN3C2=NOC[C@@H]3C(C)(C)C)ccc1-n1cnc(C)c1.
What is the InChIKey of (4S,9E)-4-tert-butyl-9-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-4,6,7,8-tetrahydro-3H-pyrido[2,1-c][1,2,4]oxadiazine?
The InChIKey is NZIUOHIPZKVYDE-LAINMTBBSA-N. The full InChI is InChI=1S/C23H30N4O2/c1-16-13-26(15-24-16)19-9-8-17(12-20(19)28-5)11-18-7-6-10-27-21(23(2,3)4)14-29-25-22(18)27/h8-9,11-13,15,21H,6-7,10,14H2,1-5H3/b18-11+/t21-/m1/s1.
What are the key properties of (4S,9E)-4-tert-butyl-9-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-4,6,7,8-tetrahydro-3H-pyrido[2,1-c][1,2,4]oxadiazine?
(4S,9E)-4-tert-butyl-9-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-4,6,7,8-tetrahydro-3H-pyrido[2,1-c][1,2,4]oxadiazine has a molecular weight of 394.52 g/mol, XLogP of 4.43, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,9E)-4-tert-butyl-9-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-4,6,7,8-tetrahydro-3H-pyrido[2,1-c][1,2,4]oxadiazine is sourced from PubChem (CID 46206875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).