(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

C29H24F4N4O2S — CID 123546398

About (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

(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 (PubChem CID 123546398) has the molecular formula C29H24F4N4O2S and a molecular weight of 568.60 g/mol. Its IUPAC name is (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.

Molecular Properties

• Compound Name: (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
• PubChem CID: 123546398
• Molecular Formula: C29H24F4N4O2S
• Molecular Weight: 568.60 g/mol
• Exact Mass: 568.16
• IUPAC Name: (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
• SMILES: COc1cc(C=C2CCCN3C2=NOC(c2ccc(F)s2)[C@@H]3c2cc(F)c(F)c(F)c2)ccc1-n1cnc(C)c1
• InChI: InChI=1S/C29H24F4N4O2S/c1-16-14-36(15-34-16)22-6-5-17(11-23(22)38-2)10-18-4-3-9-37-27(19-12-20(30)26(33)21(31)13-19)28(39-35-29(18)37)24-7-8-25(32)40-24/h5-8,10-15,27-28H,3-4,9H2,1-2H3/t27-,28?/m0/s1
• InChIKey: IWCQPQPNENHLKD-MBMZGMDYSA-N
• XLogP: 7.11
• TPSA: 51.88 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	568.60
LogP ≤ 5	7.11
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (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?

The IUPAC name of (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) is (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.

What is the SMILES notation for (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?

The canonical SMILES for (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 is COc1cc(C=C2CCCN3C2=NOC(c2ccc(F)s2)[C@@H]3c2cc(F)c(F)c(F)c2)ccc1-n1cnc(C)c1.

What is the InChIKey of (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?

The InChIKey is IWCQPQPNENHLKD-MBMZGMDYSA-N. The full InChI is InChI=1S/C29H24F4N4O2S/c1-16-14-36(15-34-16)22-6-5-17(11-23(22)38-2)10-18-4-3-9-37-27(19-12-20(30)26(33)21(31)13-19)28(39-35-29(18)37)24-7-8-25(32)40-24/h5-8,10-15,27-28H,3-4,9H2,1-2H3/t27-,28?/m0/s1.

What are the key properties of (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?

(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 has a molecular weight of 568.60 g/mol, XLogP of 7.11, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (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 is sourced from PubChem (CID 123546398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).