(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

C24H24F2N4O — CID 122634959

IUPAC(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
SMILESCc1cn(-c2ccc(C3=NOC[C@H]4C(c5cc(F)cc(F)c5)CCCN34)cc2C)cn1
InChIInChI=1S/C24H24F2N4O/c1-15-8-17(5-6-22(15)29-12-16(2)27-14-29)24-28-31-13-23-21(4-3-7-30(23)24)18-9-19(25)11-20(26)10-18/h5-6,8-12,14,21,23H,3-4,7,13H2,1-2H3/t21?,23-/m0/s1
InChIKeyHOTNCWIADNCMHF-YANBTOMASA-N
MW422.48 g/mol
LogP4.71
Rot. Bonds3

About (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

(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 (PubChem CID 122634959) has the molecular formula C24H24F2N4O and a molecular weight of 422.48 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID122634959
Molecular FormulaC24H24F2N4O
Molecular Weight422.48 g/mol
Exact Mass422.19
IUPAC Name(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
SMILESCc1cn(-c2ccc(C3=NOC[C@H]4C(c5cc(F)cc(F)c5)CCCN34)cc2C)cn1
InChIInChI=1S/C24H24F2N4O/c1-15-8-17(5-6-22(15)29-12-16(2)27-14-29)24-28-31-13-23-21(4-3-7-30(23)24)18-9-19(25)11-20(26)10-18/h5-6,8-12,14,21,23H,3-4,7,13H2,1-2H3/t21?,23-/m0/s1
InChIKeyHOTNCWIADNCMHF-YANBTOMASA-N
XLogP4.71
TPSA42.65 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.48
LogP ≤ 54.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

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
(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
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
(9aS)-4-[3-methyl-4-(4-methylimidazol-1-yl)phenyl]-6,7,8,9a-tetrahydro-1H-pyrido[1,2-d][1,2,4]oxadiazin-9-one
CID 122634957
(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
(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,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-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-[(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
(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
(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

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is Cc1cn(-c2ccc(C3=NOC[C@H]4C(c5cc(F)cc(F)c5)CCCN34)cc2C)cn1.
What is the InChIKey of (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?
The InChIKey is HOTNCWIADNCMHF-YANBTOMASA-N. The full InChI is InChI=1S/C24H24F2N4O/c1-15-8-17(5-6-22(15)29-12-16(2)27-14-29)24-28-31-13-23-21(4-3-7-30(23)24)18-9-19(25)11-20(26)10-18/h5-6,8-12,14,21,23H,3-4,7,13H2,1-2H3/t21?,23-/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 422.48 g/mol, XLogP of 4.71, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 122634959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).