(9S)-9-(3,5-difluorophenoxy)-4-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-1,6,7,8,9,9a-hexahydropyrido[1,2-d][1,2,4]oxadiazine

C24H24F2N4O3 — CID 126704165

IUPAC(9S)-9-(3,5-difluorophenoxy)-4-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-1,6,7,8,9,9a-hexahydropyrido[1,2-d][1,2,4]oxadiazine
SMILESCOc1cc(C2=NOCC3[C@@H](Oc4cc(F)cc(F)c4)CCCN23)ccc1-n1cnc(C)c1
InChIInChI=1S/C24H24F2N4O3/c1-15-12-29(14-27-15)20-6-5-16(8-23(20)31-2)24-28-32-13-21-22(4-3-7-30(21)24)33-19-10-17(25)9-18(26)11-19/h5-6,8-12,14,21-22H,3-4,7,13H2,1-2H3/t21?,22-/m0/s1
InChIKeyHHWLETTXTIXYBO-KEKNWZKVSA-N
MW454.48 g/mol
LogP4.07
Rot. Bonds5

About (9S)-9-(3,5-difluorophenoxy)-4-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-1,6,7,8,9,9a-hexahydropyrido[1,2-d][1,2,4]oxadiazine

(9S)-9-(3,5-difluorophenoxy)-4-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-1,6,7,8,9,9a-hexahydropyrido[1,2-d][1,2,4]oxadiazine (PubChem CID 126704165) has the molecular formula C24H24F2N4O3 and a molecular weight of 454.48 g/mol. Its IUPAC name is (9S)-9-(3,5-difluorophenoxy)-4-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-1,6,7,8,9,9a-hexahydropyrido[1,2-d][1,2,4]oxadiazine.

Molecular Properties

Compound Name(9S)-9-(3,5-difluorophenoxy)-4-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-1,6,7,8,9,9a-hexahydropyrido[1,2-d][1,2,4]oxadiazine
PubChem CID126704165
Molecular FormulaC24H24F2N4O3
Molecular Weight454.48 g/mol
Exact Mass454.18
IUPAC Name(9S)-9-(3,5-difluorophenoxy)-4-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-1,6,7,8,9,9a-hexahydropyrido[1,2-d][1,2,4]oxadiazine
SMILESCOc1cc(C2=NOCC3[C@@H](Oc4cc(F)cc(F)c4)CCCN23)ccc1-n1cnc(C)c1
InChIInChI=1S/C24H24F2N4O3/c1-15-12-29(14-27-15)20-6-5-16(8-23(20)31-2)24-28-32-13-21-22(4-3-7-30(21)24)33-19-10-17(25)9-18(26)11-19/h5-6,8-12,14,21-22H,3-4,7,13H2,1-2H3/t21?,22-/m0/s1
InChIKeyHHWLETTXTIXYBO-KEKNWZKVSA-N
XLogP4.07
TPSA61.11 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.48
LogP ≤ 54.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

9-(3,5-difluorophenoxy)-4-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-1,6,7,8,9,9a-hexahydropyrido[1,2-d][1,2,4]oxadiazine;ethane
CID 144857638
9-(3,5-difluorophenyl)sulfanyl-4-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-1,6,7,8,9,9a-hexahydropyrido[1,2-d][1,2,4]oxadiazine;ethane
CID 144857634
(9aR)-9-(3,5-difluorophenyl)-4-[3-methyl-4-(4-methylimidazol-1-yl)phenyl]-1,6,7,8,9,9a-hexahydropyrido[1,2-d][1,2,4]oxadiazine
CID 122634959
(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
(4S)-4-[(4-fluorophenoxy)methyl]-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 123859186
(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
(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,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
3-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-6-(2-methylpyrrolidin-1-yl)pyridazine;hydrochloride
CID 69028039
(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
(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
(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

Frequently Asked Questions

What is the IUPAC name of (9S)-9-(3,5-difluorophenoxy)-4-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-1,6,7,8,9,9a-hexahydropyrido[1,2-d][1,2,4]oxadiazine?
The IUPAC name of (9S)-9-(3,5-difluorophenoxy)-4-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-1,6,7,8,9,9a-hexahydropyrido[1,2-d][1,2,4]oxadiazine (CID 126704165) is (9S)-9-(3,5-difluorophenoxy)-4-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-1,6,7,8,9,9a-hexahydropyrido[1,2-d][1,2,4]oxadiazine.
What is the SMILES notation for (9S)-9-(3,5-difluorophenoxy)-4-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-1,6,7,8,9,9a-hexahydropyrido[1,2-d][1,2,4]oxadiazine?
The canonical SMILES for (9S)-9-(3,5-difluorophenoxy)-4-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-1,6,7,8,9,9a-hexahydropyrido[1,2-d][1,2,4]oxadiazine is COc1cc(C2=NOCC3[C@@H](Oc4cc(F)cc(F)c4)CCCN23)ccc1-n1cnc(C)c1.
What is the InChIKey of (9S)-9-(3,5-difluorophenoxy)-4-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-1,6,7,8,9,9a-hexahydropyrido[1,2-d][1,2,4]oxadiazine?
The InChIKey is HHWLETTXTIXYBO-KEKNWZKVSA-N. The full InChI is InChI=1S/C24H24F2N4O3/c1-15-12-29(14-27-15)20-6-5-16(8-23(20)31-2)24-28-32-13-21-22(4-3-7-30(21)24)33-19-10-17(25)9-18(26)11-19/h5-6,8-12,14,21-22H,3-4,7,13H2,1-2H3/t21?,22-/m0/s1.
What are the key properties of (9S)-9-(3,5-difluorophenoxy)-4-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-1,6,7,8,9,9a-hexahydropyrido[1,2-d][1,2,4]oxadiazine?
(9S)-9-(3,5-difluorophenoxy)-4-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-1,6,7,8,9,9a-hexahydropyrido[1,2-d][1,2,4]oxadiazine has a molecular weight of 454.48 g/mol, XLogP of 4.07, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (9S)-9-(3,5-difluorophenoxy)-4-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-1,6,7,8,9,9a-hexahydropyrido[1,2-d][1,2,4]oxadiazine is sourced from PubChem (CID 126704165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).