11-[2-[(E)-1-amino-3-cyclopropyliminoprop-1-en-2-yl]-6-methylmorpholin-4-yl]-13-(4-chloro-2-fluorophenyl)-2,7,12-triazatricyclo[7.4.0.03,7]trideca-1(13),2,9,11-tetraen-8-one

C27H28ClFN6O2 — CID 177151779

About 11-[2-[(E)-1-amino-3-cyclopropyliminoprop-1-en-2-yl]-6-methylmorpholin-4-yl]-13-(4-chloro-2-fluorophenyl)-2,7,12-triazatricyclo[7.4.0.03,7]trideca-1(13),2,9,11-tetraen-8-one

11-[2-[(E)-1-amino-3-cyclopropyliminoprop-1-en-2-yl]-6-methylmorpholin-4-yl]-13-(4-chloro-2-fluorophenyl)-2,7,12-triazatricyclo[7.4.0.03,7]trideca-1(13),2,9,11-tetraen-8-one (PubChem CID 177151779) has the molecular formula C27H28ClFN6O2 and a molecular weight of 523.01 g/mol. Its IUPAC name is 11-[2-[(E)-1-amino-3-cyclopropyliminoprop-1-en-2-yl]-6-methylmorpholin-4-yl]-13-(4-chloro-2-fluorophenyl)-2,7,12-triazatricyclo[7.4.0.03,7]trideca-1(13),2,9,11-tetraen-8-one.

Molecular Properties

• Compound Name: 11-[2-[(E)-1-amino-3-cyclopropyliminoprop-1-en-2-yl]-6-methylmorpholin-4-yl]-13-(4-chloro-2-fluorophenyl)-2,7,12-triazatricyclo[7.4.0.03,7]trideca-1(13),2,9,11-tetraen-8-one
• PubChem CID: 177151779
• Molecular Formula: C27H28ClFN6O2
• Molecular Weight: 523.01 g/mol
• Exact Mass: 522.19
• IUPAC Name: 11-[2-[(E)-1-amino-3-cyclopropyliminoprop-1-en-2-yl]-6-methylmorpholin-4-yl]-13-(4-chloro-2-fluorophenyl)-2,7,12-triazatricyclo[7.4.0.03,7]trideca-1(13),2,9,11-tetraen-8-one
• SMILES: CC1CN(c2cc3c(=O)n4c(nc3c(-c3ccc(Cl)cc3F)n2)CCC4)CC(C(/C=N/C2CC2)=C/N)O1
• InChI: InChI=1S/C27H28ClFN6O2/c1-15-13-34(14-22(37-15)16(11-30)12-31-18-5-6-18)24-10-20-26(32-23-3-2-8-35(23)27(20)36)25(33-24)19-7-4-17(28)9-21(19)29/h4,7,9-12,15,18,22H,2-3,5-6,8,13-14,30H2,1H3/b16-11+,31-12+
• InChIKey: DOERMLUIEKPABL-AKTVXUOASA-N
• XLogP: 3.87
• TPSA: 98.63 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	523.01
LogP ≤ 5	3.87
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 11-[2-[(E)-1-amino-3-cyclopropyliminoprop-1-en-2-yl]-6-methylmorpholin-4-yl]-13-(4-chloro-2-fluorophenyl)-2,7,12-triazatricyclo[7.4.0.03,7]trideca-1(13),2,9,11-tetraen-8-one?

The IUPAC name of 11-[2-[(E)-1-amino-3-cyclopropyliminoprop-1-en-2-yl]-6-methylmorpholin-4-yl]-13-(4-chloro-2-fluorophenyl)-2,7,12-triazatricyclo[7.4.0.03,7]trideca-1(13),2,9,11-tetraen-8-one (CID 177151779) is 11-[2-[(E)-1-amino-3-cyclopropyliminoprop-1-en-2-yl]-6-methylmorpholin-4-yl]-13-(4-chloro-2-fluorophenyl)-2,7,12-triazatricyclo[7.4.0.03,7]trideca-1(13),2,9,11-tetraen-8-one.

What is the SMILES notation for 11-[2-[(E)-1-amino-3-cyclopropyliminoprop-1-en-2-yl]-6-methylmorpholin-4-yl]-13-(4-chloro-2-fluorophenyl)-2,7,12-triazatricyclo[7.4.0.03,7]trideca-1(13),2,9,11-tetraen-8-one?

The canonical SMILES for 11-[2-[(E)-1-amino-3-cyclopropyliminoprop-1-en-2-yl]-6-methylmorpholin-4-yl]-13-(4-chloro-2-fluorophenyl)-2,7,12-triazatricyclo[7.4.0.03,7]trideca-1(13),2,9,11-tetraen-8-one is CC1CN(c2cc3c(=O)n4c(nc3c(-c3ccc(Cl)cc3F)n2)CCC4)CC(C(/C=N/C2CC2)=C/N)O1.

What is the InChIKey of 11-[2-[(E)-1-amino-3-cyclopropyliminoprop-1-en-2-yl]-6-methylmorpholin-4-yl]-13-(4-chloro-2-fluorophenyl)-2,7,12-triazatricyclo[7.4.0.03,7]trideca-1(13),2,9,11-tetraen-8-one?

The InChIKey is DOERMLUIEKPABL-AKTVXUOASA-N. The full InChI is InChI=1S/C27H28ClFN6O2/c1-15-13-34(14-22(37-15)16(11-30)12-31-18-5-6-18)24-10-20-26(32-23-3-2-8-35(23)27(20)36)25(33-24)19-7-4-17(28)9-21(19)29/h4,7,9-12,15,18,22H,2-3,5-6,8,13-14,30H2,1H3/b16-11+,31-12+.

What are the key properties of 11-[2-[(E)-1-amino-3-cyclopropyliminoprop-1-en-2-yl]-6-methylmorpholin-4-yl]-13-(4-chloro-2-fluorophenyl)-2,7,12-triazatricyclo[7.4.0.03,7]trideca-1(13),2,9,11-tetraen-8-one?

11-[2-[(E)-1-amino-3-cyclopropyliminoprop-1-en-2-yl]-6-methylmorpholin-4-yl]-13-(4-chloro-2-fluorophenyl)-2,7,12-triazatricyclo[7.4.0.03,7]trideca-1(13),2,9,11-tetraen-8-one has a molecular weight of 523.01 g/mol, XLogP of 3.87, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 11-[2-[(E)-1-amino-3-cyclopropyliminoprop-1-en-2-yl]-6-methylmorpholin-4-yl]-13-(4-chloro-2-fluorophenyl)-2,7,12-triazatricyclo[7.4.0.03,7]trideca-1(13),2,9,11-tetraen-8-one is sourced from PubChem (CID 177151779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).