(10Z)-5-[(4-fluorophenyl)methyl]-10-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-2,3,7,8-tetrahydro-[1,4]oxazino[4,3-b][1,2,4]triazepin-4-one

C26H26FN5O3 — CID 143987623

About (10Z)-5-[(4-fluorophenyl)methyl]-10-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-2,3,7,8-tetrahydro-[1,4]oxazino[4,3-b][1,2,4]triazepin-4-one

(10Z)-5-[(4-fluorophenyl)methyl]-10-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-2,3,7,8-tetrahydro-[1,4]oxazino[4,3-b][1,2,4]triazepin-4-one (PubChem CID 143987623) has the molecular formula C26H26FN5O3 and a molecular weight of 475.52 g/mol. Its IUPAC name is (10Z)-5-[(4-fluorophenyl)methyl]-10-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-2,3,7,8-tetrahydro-[1,4]oxazino[4,3-b][1,2,4]triazepin-4-one.

Molecular Properties

• Compound Name: (10Z)-5-[(4-fluorophenyl)methyl]-10-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-2,3,7,8-tetrahydro-[1,4]oxazino[4,3-b][1,2,4]triazepin-4-one
• PubChem CID: 143987623
• Molecular Formula: C26H26FN5O3
• Molecular Weight: 475.52 g/mol
• Exact Mass: 475.20
• IUPAC Name: (10Z)-5-[(4-fluorophenyl)methyl]-10-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-2,3,7,8-tetrahydro-[1,4]oxazino[4,3-b][1,2,4]triazepin-4-one
• SMILES: COc1cc(/C=C2\OCCN3C2=NCCC(=O)N3Cc2ccc(F)cc2)ccc1-n1cnc(C)c1
• InChI: InChI=1S/C26H26FN5O3/c1-18-15-30(17-29-18)22-8-5-20(13-23(22)34-2)14-24-26-28-10-9-25(33)32(31(26)11-12-35-24)16-19-3-6-21(27)7-4-19/h3-8,13-15,17H,9-12,16H2,1-2H3/b24-14-
• InChIKey: DKDJJWDVXUHFPH-OYKKKHCWSA-N
• XLogP: 3.75
• TPSA: 72.19 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	475.52
LogP ≤ 5	3.75
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of (10Z)-5-[(4-fluorophenyl)methyl]-10-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-2,3,7,8-tetrahydro-[1,4]oxazino[4,3-b][1,2,4]triazepin-4-one?

The IUPAC name of (10Z)-5-[(4-fluorophenyl)methyl]-10-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-2,3,7,8-tetrahydro-[1,4]oxazino[4,3-b][1,2,4]triazepin-4-one (CID 143987623) is (10Z)-5-[(4-fluorophenyl)methyl]-10-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-2,3,7,8-tetrahydro-[1,4]oxazino[4,3-b][1,2,4]triazepin-4-one.

What is the SMILES notation for (10Z)-5-[(4-fluorophenyl)methyl]-10-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-2,3,7,8-tetrahydro-[1,4]oxazino[4,3-b][1,2,4]triazepin-4-one?

The canonical SMILES for (10Z)-5-[(4-fluorophenyl)methyl]-10-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-2,3,7,8-tetrahydro-[1,4]oxazino[4,3-b][1,2,4]triazepin-4-one is COc1cc(/C=C2\OCCN3C2=NCCC(=O)N3Cc2ccc(F)cc2)ccc1-n1cnc(C)c1.

What is the InChIKey of (10Z)-5-[(4-fluorophenyl)methyl]-10-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-2,3,7,8-tetrahydro-[1,4]oxazino[4,3-b][1,2,4]triazepin-4-one?

The InChIKey is DKDJJWDVXUHFPH-OYKKKHCWSA-N. The full InChI is InChI=1S/C26H26FN5O3/c1-18-15-30(17-29-18)22-8-5-20(13-23(22)34-2)14-24-26-28-10-9-25(33)32(31(26)11-12-35-24)16-19-3-6-21(27)7-4-19/h3-8,13-15,17H,9-12,16H2,1-2H3/b24-14-.

What are the key properties of (10Z)-5-[(4-fluorophenyl)methyl]-10-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-2,3,7,8-tetrahydro-[1,4]oxazino[4,3-b][1,2,4]triazepin-4-one?

(10Z)-5-[(4-fluorophenyl)methyl]-10-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-2,3,7,8-tetrahydro-[1,4]oxazino[4,3-b][1,2,4]triazepin-4-one has a molecular weight of 475.52 g/mol, XLogP of 3.75, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (10Z)-5-[(4-fluorophenyl)methyl]-10-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-2,3,7,8-tetrahydro-[1,4]oxazino[4,3-b][1,2,4]triazepin-4-one is sourced from PubChem (CID 143987623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).