12-[2-[(E)-1-amino-3-cyclopropyliminoprop-1-en-2-yl]oxan-4-yl]-10-(4-chloro-2-fluorophenyl)-1,8,11-triazatricyclo[7.4.0.03,7]trideca-3(7),8,10,12-tetraen-2-one

C27H27ClFN5O2 — CID 177151896

About 12-[2-[(E)-1-amino-3-cyclopropyliminoprop-1-en-2-yl]oxan-4-yl]-10-(4-chloro-2-fluorophenyl)-1,8,11-triazatricyclo[7.4.0.03,7]trideca-3(7),8,10,12-tetraen-2-one

12-[2-[(E)-1-amino-3-cyclopropyliminoprop-1-en-2-yl]oxan-4-yl]-10-(4-chloro-2-fluorophenyl)-1,8,11-triazatricyclo[7.4.0.03,7]trideca-3(7),8,10,12-tetraen-2-one (PubChem CID 177151896) has the molecular formula C27H27ClFN5O2 and a molecular weight of 508.00 g/mol. Its IUPAC name is 12-[2-[(E)-1-amino-3-cyclopropyliminoprop-1-en-2-yl]oxan-4-yl]-10-(4-chloro-2-fluorophenyl)-1,8,11-triazatricyclo[7.4.0.03,7]trideca-3(7),8,10,12-tetraen-2-one.

Molecular Properties

• Compound Name: 12-[2-[(E)-1-amino-3-cyclopropyliminoprop-1-en-2-yl]oxan-4-yl]-10-(4-chloro-2-fluorophenyl)-1,8,11-triazatricyclo[7.4.0.03,7]trideca-3(7),8,10,12-tetraen-2-one
• PubChem CID: 177151896
• Molecular Formula: C27H27ClFN5O2
• Molecular Weight: 508.00 g/mol
• Exact Mass: 507.18
• IUPAC Name: 12-[2-[(E)-1-amino-3-cyclopropyliminoprop-1-en-2-yl]oxan-4-yl]-10-(4-chloro-2-fluorophenyl)-1,8,11-triazatricyclo[7.4.0.03,7]trideca-3(7),8,10,12-tetraen-2-one
• SMILES: N/C=C(\C=N\C1CC1)C1CC(c2cn3c(=O)c4c(nc3c(-c3ccc(Cl)cc3F)n2)CCC4)CCO1
• InChI: InChI=1S/C27H27ClFN5O2/c28-17-4-7-19(21(29)11-17)25-26-33-22-3-1-2-20(22)27(35)34(26)14-23(32-25)15-8-9-36-24(10-15)16(12-30)13-31-18-5-6-18/h4,7,11-15,18,24H,1-3,5-6,8-10,30H2/b16-12+,31-13+
• InChIKey: WYPXEYRWZNAAJV-RLVAGYQQSA-N
• XLogP: 4.38
• TPSA: 94.87 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	508.00
LogP ≤ 5	4.38
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 12-[2-[(E)-1-amino-3-cyclopropyliminoprop-1-en-2-yl]oxan-4-yl]-10-(4-chloro-2-fluorophenyl)-1,8,11-triazatricyclo[7.4.0.03,7]trideca-3(7),8,10,12-tetraen-2-one?

The IUPAC name of 12-[2-[(E)-1-amino-3-cyclopropyliminoprop-1-en-2-yl]oxan-4-yl]-10-(4-chloro-2-fluorophenyl)-1,8,11-triazatricyclo[7.4.0.03,7]trideca-3(7),8,10,12-tetraen-2-one (CID 177151896) is 12-[2-[(E)-1-amino-3-cyclopropyliminoprop-1-en-2-yl]oxan-4-yl]-10-(4-chloro-2-fluorophenyl)-1,8,11-triazatricyclo[7.4.0.03,7]trideca-3(7),8,10,12-tetraen-2-one.

What is the SMILES notation for 12-[2-[(E)-1-amino-3-cyclopropyliminoprop-1-en-2-yl]oxan-4-yl]-10-(4-chloro-2-fluorophenyl)-1,8,11-triazatricyclo[7.4.0.03,7]trideca-3(7),8,10,12-tetraen-2-one?

The canonical SMILES for 12-[2-[(E)-1-amino-3-cyclopropyliminoprop-1-en-2-yl]oxan-4-yl]-10-(4-chloro-2-fluorophenyl)-1,8,11-triazatricyclo[7.4.0.03,7]trideca-3(7),8,10,12-tetraen-2-one is N/C=C(\C=N\C1CC1)C1CC(c2cn3c(=O)c4c(nc3c(-c3ccc(Cl)cc3F)n2)CCC4)CCO1.

What is the InChIKey of 12-[2-[(E)-1-amino-3-cyclopropyliminoprop-1-en-2-yl]oxan-4-yl]-10-(4-chloro-2-fluorophenyl)-1,8,11-triazatricyclo[7.4.0.03,7]trideca-3(7),8,10,12-tetraen-2-one?

The InChIKey is WYPXEYRWZNAAJV-RLVAGYQQSA-N. The full InChI is InChI=1S/C27H27ClFN5O2/c28-17-4-7-19(21(29)11-17)25-26-33-22-3-1-2-20(22)27(35)34(26)14-23(32-25)15-8-9-36-24(10-15)16(12-30)13-31-18-5-6-18/h4,7,11-15,18,24H,1-3,5-6,8-10,30H2/b16-12+,31-13+.

What are the key properties of 12-[2-[(E)-1-amino-3-cyclopropyliminoprop-1-en-2-yl]oxan-4-yl]-10-(4-chloro-2-fluorophenyl)-1,8,11-triazatricyclo[7.4.0.03,7]trideca-3(7),8,10,12-tetraen-2-one?

12-[2-[(E)-1-amino-3-cyclopropyliminoprop-1-en-2-yl]oxan-4-yl]-10-(4-chloro-2-fluorophenyl)-1,8,11-triazatricyclo[7.4.0.03,7]trideca-3(7),8,10,12-tetraen-2-one has a molecular weight of 508.00 g/mol, XLogP of 4.38, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 12-[2-[(E)-1-amino-3-cyclopropyliminoprop-1-en-2-yl]oxan-4-yl]-10-(4-chloro-2-fluorophenyl)-1,8,11-triazatricyclo[7.4.0.03,7]trideca-3(7),8,10,12-tetraen-2-one is sourced from PubChem (CID 177151896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).