(4S,9E)-9-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-3-(oxan-4-yl)-4-(3,4,5-trifluorophenyl)-4,6,7,8-tetrahydro-3H-pyrido[2,1-c][1,2,4]oxadiazine

C30H31F3N4O3 — CID 46205230

IUPAC(4S,9E)-9-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-3-(oxan-4-yl)-4-(3,4,5-trifluorophenyl)-4,6,7,8-tetrahydro-3H-pyrido[2,1-c][1,2,4]oxadiazine
SMILESCOc1cc(/C=C2\CCCN3C2=NOC(C2CCOCC2)[C@@H]3c2cc(F)c(F)c(F)c2)ccc1-n1cnc(C)c1
InChIInChI=1S/C30H31F3N4O3/c1-18-16-36(17-34-18)25-6-5-19(13-26(25)38-2)12-21-4-3-9-37-28(22-14-23(31)27(33)24(32)15-22)29(40-35-30(21)37)20-7-10-39-11-8-20/h5-6,12-17,20,28-29H,3-4,7-11H2,1-2H3/b21-12+/t28-,29?/m0/s1
InChIKeyYDFCTEPEGWAUMQ-BRJRXRJYSA-N
MW552.60 g/mol
LogP5.97
Rot. Bonds5

About (4S,9E)-9-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-3-(oxan-4-yl)-4-(3,4,5-trifluorophenyl)-4,6,7,8-tetrahydro-3H-pyrido[2,1-c][1,2,4]oxadiazine

(4S,9E)-9-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-3-(oxan-4-yl)-4-(3,4,5-trifluorophenyl)-4,6,7,8-tetrahydro-3H-pyrido[2,1-c][1,2,4]oxadiazine (PubChem CID 46205230) has the molecular formula C30H31F3N4O3 and a molecular weight of 552.60 g/mol. Its IUPAC name is (4S,9E)-9-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-3-(oxan-4-yl)-4-(3,4,5-trifluorophenyl)-4,6,7,8-tetrahydro-3H-pyrido[2,1-c][1,2,4]oxadiazine.

Molecular Properties

Compound Name(4S,9E)-9-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-3-(oxan-4-yl)-4-(3,4,5-trifluorophenyl)-4,6,7,8-tetrahydro-3H-pyrido[2,1-c][1,2,4]oxadiazine
PubChem CID46205230
Molecular FormulaC30H31F3N4O3
Molecular Weight552.60 g/mol
Exact Mass552.23
IUPAC Name(4S,9E)-9-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-3-(oxan-4-yl)-4-(3,4,5-trifluorophenyl)-4,6,7,8-tetrahydro-3H-pyrido[2,1-c][1,2,4]oxadiazine
SMILESCOc1cc(/C=C2\CCCN3C2=NOC(C2CCOCC2)[C@@H]3c2cc(F)c(F)c(F)c2)ccc1-n1cnc(C)c1
InChIInChI=1S/C30H31F3N4O3/c1-18-16-36(17-34-18)25-6-5-19(13-26(25)38-2)12-21-4-3-9-37-28(22-14-23(31)27(33)24(32)15-22)29(40-35-30(21)37)20-7-10-39-11-8-20/h5-6,12-17,20,28-29H,3-4,7-11H2,1-2H3/b21-12+/t28-,29?/m0/s1
InChIKeyYDFCTEPEGWAUMQ-BRJRXRJYSA-N
XLogP5.97
TPSA61.11 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500552.60
LogP ≤ 55.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

Analyze (4S,9E)-9-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-3-(oxan-4-yl)-4-(3,4,5-trifluorophenyl)-4,6,7,8-tetrahydro-3H-pyrido[2,1-c][1,2,4]oxadiazine with MolForge

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Related Compounds

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(2Z)-4-[(1R,2R)-2-hydroxy-1-(3,4,5-trifluorophenyl)propyl]-2-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-6,6-dimethylmorpholin-3-one
CID 16070045
(2Z)-4-[(1S)-1-(4-fluorophenyl)ethyl]-2-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-6,6-dimethylmorpholin-3-one
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(3Z,6R,9aS)-6-(4-fluorophenyl)-3-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-1,6,7,8,9,9a-hexahydropyrido[2,1-c][1,4]oxazin-4-one
CID 16738888
(8E)-3-(4-fluorophenyl)-8-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-6,7-dihydro-5H-imidazo[1,2-a]pyridine
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4-[3-Methoxy-4-(4-methylimidazol-1-yl)phenyl]-1-[[3-(trifluoromethoxy)phenyl]methyl]triazole
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CID 25143875
[(8E)-8-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-3-(3,4,5-trifluorophenyl)-6,7-dihydro-5H-[1,2,4]oxadiazolo[4,3-a]pyridin-3-yl]methanol
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(8E)-3-(4-fluorophenyl)-8-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-3-methyl-6,7-dihydro-5H-[1,2,4]oxadiazolo[4,3-a]pyridine
CID 25145553
[(8E)-3-(4-fluorophenyl)-8-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-6,7-dihydro-5H-[1,2,4]oxadiazolo[4,3-a]pyridin-3-yl]methanol
CID 25145846

Frequently Asked Questions

What is the IUPAC name of (4S,9E)-9-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-3-(oxan-4-yl)-4-(3,4,5-trifluorophenyl)-4,6,7,8-tetrahydro-3H-pyrido[2,1-c][1,2,4]oxadiazine?
The IUPAC name of (4S,9E)-9-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-3-(oxan-4-yl)-4-(3,4,5-trifluorophenyl)-4,6,7,8-tetrahydro-3H-pyrido[2,1-c][1,2,4]oxadiazine (CID 46205230) is (4S,9E)-9-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-3-(oxan-4-yl)-4-(3,4,5-trifluorophenyl)-4,6,7,8-tetrahydro-3H-pyrido[2,1-c][1,2,4]oxadiazine.
What is the SMILES notation for (4S,9E)-9-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-3-(oxan-4-yl)-4-(3,4,5-trifluorophenyl)-4,6,7,8-tetrahydro-3H-pyrido[2,1-c][1,2,4]oxadiazine?
The canonical SMILES for (4S,9E)-9-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-3-(oxan-4-yl)-4-(3,4,5-trifluorophenyl)-4,6,7,8-tetrahydro-3H-pyrido[2,1-c][1,2,4]oxadiazine is COc1cc(/C=C2\CCCN3C2=NOC(C2CCOCC2)[C@@H]3c2cc(F)c(F)c(F)c2)ccc1-n1cnc(C)c1.
What is the InChIKey of (4S,9E)-9-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-3-(oxan-4-yl)-4-(3,4,5-trifluorophenyl)-4,6,7,8-tetrahydro-3H-pyrido[2,1-c][1,2,4]oxadiazine?
The InChIKey is YDFCTEPEGWAUMQ-BRJRXRJYSA-N. The full InChI is InChI=1S/C30H31F3N4O3/c1-18-16-36(17-34-18)25-6-5-19(13-26(25)38-2)12-21-4-3-9-37-28(22-14-23(31)27(33)24(32)15-22)29(40-35-30(21)37)20-7-10-39-11-8-20/h5-6,12-17,20,28-29H,3-4,7-11H2,1-2H3/b21-12+/t28-,29?/m0/s1.
What are the key properties of (4S,9E)-9-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-3-(oxan-4-yl)-4-(3,4,5-trifluorophenyl)-4,6,7,8-tetrahydro-3H-pyrido[2,1-c][1,2,4]oxadiazine?
(4S,9E)-9-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-3-(oxan-4-yl)-4-(3,4,5-trifluorophenyl)-4,6,7,8-tetrahydro-3H-pyrido[2,1-c][1,2,4]oxadiazine has a molecular weight of 552.60 g/mol, XLogP of 5.97, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,9E)-9-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-3-(oxan-4-yl)-4-(3,4,5-trifluorophenyl)-4,6,7,8-tetrahydro-3H-pyrido[2,1-c][1,2,4]oxadiazine is sourced from PubChem (CID 46205230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).