(4S,9E)-3-(3,5-difluorophenyl)-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

C28H30F2N4O2 — CID 58528708

IUPAC(4S,9E)-3-(3,5-difluorophenyl)-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
SMILESCOc1cc(/C=C2\CCCN3C2=NOC(c2cc(F)cc(F)c2)[C@@H]3C(C)C)ccc1-n1cnc(C)c1
InChIInChI=1S/C28H30F2N4O2/c1-17(2)26-27(21-12-22(29)14-23(30)13-21)36-32-28-20(6-5-9-34(26)28)10-19-7-8-24(25(11-19)35-4)33-15-18(3)31-16-33/h7-8,10-17,26-27H,5-6,9H2,1-4H3/b20-10+/t26-,27?/m0/s1
InChIKeyMVZXEPQFNQOZSR-GXADPXKFSA-N
MW492.57 g/mol
LogP6.06
Rot. Bonds5

About (4S,9E)-3-(3,5-difluorophenyl)-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

(4S,9E)-3-(3,5-difluorophenyl)-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 (PubChem CID 58528708) has the molecular formula C28H30F2N4O2 and a molecular weight of 492.57 g/mol. Its IUPAC name is (4S,9E)-3-(3,5-difluorophenyl)-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.

Molecular Properties

Compound Name(4S,9E)-3-(3,5-difluorophenyl)-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
PubChem CID58528708
Molecular FormulaC28H30F2N4O2
Molecular Weight492.57 g/mol
Exact Mass492.23
IUPAC Name(4S,9E)-3-(3,5-difluorophenyl)-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
SMILESCOc1cc(/C=C2\CCCN3C2=NOC(c2cc(F)cc(F)c2)[C@@H]3C(C)C)ccc1-n1cnc(C)c1
InChIInChI=1S/C28H30F2N4O2/c1-17(2)26-27(21-12-22(29)14-23(30)13-21)36-32-28-20(6-5-9-34(26)28)10-19-7-8-24(25(11-19)35-4)33-15-18(3)31-16-33/h7-8,10-17,26-27H,5-6,9H2,1-4H3/b20-10+/t26-,27?/m0/s1
InChIKeyMVZXEPQFNQOZSR-GXADPXKFSA-N
XLogP6.06
TPSA51.88 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500492.57
LogP ≤ 56.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze (4S,9E)-3-(3,5-difluorophenyl)-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 with MolForge

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Related Compounds

(4S,9E)-3-(3,5-difluorophenyl)-9-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-4-methyl-4,6,7,8-tetrahydro-3H-pyrido[2,1-c][1,2,4]oxadiazine
CID 46204275
(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
(3R,10E)-3-(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;ethane
CID 143996286
(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
[4-(4-fluorophenyl)-9-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-4,6,7,8-tetrahydro-3H-pyrido[2,1-c][1,2,4]oxadiazin-3-yl]methanol
CID 74395391
(3R,4S,9E)-4-cyclopropyl-9-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-3-(4-methylphenyl)-4,6,7,8-tetrahydro-3H-pyrido[2,1-c][1,2,4]oxadiazine
CID 90045740
(3R,10E)-3-(4-fluorophenyl)-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 46216528
(5R,10E)-5-(3-chloro-5-fluorophenyl)-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 46215326
(3S,8E)-3-(2-bromo-4-fluorophenyl)-8-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-3,5,6,7-tetrahydro-[1,2,4]oxadiazolo[4,3-a]pyridine;methanamine
CID 143987998
(4S,9E)-3-cyclopropyl-9-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-4-(3,4,5-trifluorophenyl)-4,6,7,8-tetrahydro-3H-pyrido[2,1-c][1,2,4]oxadiazine
CID 46205552
(4S,5S,10E)-5-(3,5-difluorophenyl)-10-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-4-propoxy-3,4,5,7,8,9-hexahydropyrido[2,1-c][1,2,4]oxadiazepine
CID 46214505
(4S)-3-(5-fluorothiophen-2-yl)-9-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-4-(3,4,5-trifluorophenyl)-4,6,7,8-tetrahydro-3H-pyrido[2,1-c][1,2,4]oxadiazine
CID 123546398

Frequently Asked Questions

What is the IUPAC name of (4S,9E)-3-(3,5-difluorophenyl)-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?
The IUPAC name of (4S,9E)-3-(3,5-difluorophenyl)-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 58528708) is (4S,9E)-3-(3,5-difluorophenyl)-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.
What is the SMILES notation for (4S,9E)-3-(3,5-difluorophenyl)-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?
The canonical SMILES for (4S,9E)-3-(3,5-difluorophenyl)-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 is COc1cc(/C=C2\CCCN3C2=NOC(c2cc(F)cc(F)c2)[C@@H]3C(C)C)ccc1-n1cnc(C)c1.
What is the InChIKey of (4S,9E)-3-(3,5-difluorophenyl)-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?
The InChIKey is MVZXEPQFNQOZSR-GXADPXKFSA-N. The full InChI is InChI=1S/C28H30F2N4O2/c1-17(2)26-27(21-12-22(29)14-23(30)13-21)36-32-28-20(6-5-9-34(26)28)10-19-7-8-24(25(11-19)35-4)33-15-18(3)31-16-33/h7-8,10-17,26-27H,5-6,9H2,1-4H3/b20-10+/t26-,27?/m0/s1.
What are the key properties of (4S,9E)-3-(3,5-difluorophenyl)-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?
(4S,9E)-3-(3,5-difluorophenyl)-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 has a molecular weight of 492.57 g/mol, XLogP of 6.06, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,9E)-3-(3,5-difluorophenyl)-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 is sourced from PubChem (CID 58528708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).