(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

C18H20N4O2 — CID 122634957

IUPAC(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
SMILESCc1cn(-c2ccc(C3=NOC[C@H]4C(=O)CCCN34)cc2C)cn1
InChIInChI=1S/C18H20N4O2/c1-12-8-14(5-6-15(12)21-9-13(2)19-11-21)18-20-24-10-16-17(23)4-3-7-22(16)18/h5-6,8-9,11,16H,3-4,7,10H2,1-2H3/t16-/m0/s1
InChIKeyHLIJILPQCNBOQO-INIZCTEOSA-N
MW324.38 g/mol
LogP2.21
Rot. Bonds2

About (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

(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 (PubChem CID 122634957) has the molecular formula C18H20N4O2 and a molecular weight of 324.38 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID122634957
Molecular FormulaC18H20N4O2
Molecular Weight324.38 g/mol
Exact Mass324.16
IUPAC Name(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
SMILESCc1cn(-c2ccc(C3=NOC[C@H]4C(=O)CCCN34)cc2C)cn1
InChIInChI=1S/C18H20N4O2/c1-12-8-14(5-6-15(12)21-9-13(2)19-11-21)18-20-24-10-16-17(23)4-3-7-22(16)18/h5-6,8-9,11,16H,3-4,7,10H2,1-2H3/t16-/m0/s1
InChIKeyHLIJILPQCNBOQO-INIZCTEOSA-N
XLogP2.21
TPSA59.72 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.38
LogP ≤ 52.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze (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 with MolForge

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Related Compounds

(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
(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
(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
(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
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
(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,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
N-ethyl-2-[(4S,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]acetamide
CID 58528716

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is Cc1cn(-c2ccc(C3=NOC[C@H]4C(=O)CCCN34)cc2C)cn1.
What is the InChIKey of (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?
The InChIKey is HLIJILPQCNBOQO-INIZCTEOSA-N. The full InChI is InChI=1S/C18H20N4O2/c1-12-8-14(5-6-15(12)21-9-13(2)19-11-21)18-20-24-10-16-17(23)4-3-7-22(16)18/h5-6,8-9,11,16H,3-4,7,10H2,1-2H3/t16-/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 324.38 g/mol, XLogP of 2.21, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 122634957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).