13-(4-chloro-2-fluorophenyl)-4,4-difluoro-11-[2-(1-methylpyrazol-4-yl)morpholin-4-yl]-2,7,12-triazatricyclo[7.4.0.03,7]trideca-1(13),2,9,11-tetraen-8-one

C24H20ClF3N6O2 — CID 177151814

About 13-(4-chloro-2-fluorophenyl)-4,4-difluoro-11-[2-(1-methylpyrazol-4-yl)morpholin-4-yl]-2,7,12-triazatricyclo[7.4.0.03,7]trideca-1(13),2,9,11-tetraen-8-one

13-(4-chloro-2-fluorophenyl)-4,4-difluoro-11-[2-(1-methylpyrazol-4-yl)morpholin-4-yl]-2,7,12-triazatricyclo[7.4.0.03,7]trideca-1(13),2,9,11-tetraen-8-one (PubChem CID 177151814) has the molecular formula C24H20ClF3N6O2 and a molecular weight of 516.91 g/mol. Its IUPAC name is 13-(4-chloro-2-fluorophenyl)-4,4-difluoro-11-[2-(1-methylpyrazol-4-yl)morpholin-4-yl]-2,7,12-triazatricyclo[7.4.0.03,7]trideca-1(13),2,9,11-tetraen-8-one.

Molecular Properties

• Compound Name: 13-(4-chloro-2-fluorophenyl)-4,4-difluoro-11-[2-(1-methylpyrazol-4-yl)morpholin-4-yl]-2,7,12-triazatricyclo[7.4.0.03,7]trideca-1(13),2,9,11-tetraen-8-one
• PubChem CID: 177151814
• Molecular Formula: C24H20ClF3N6O2
• Molecular Weight: 516.91 g/mol
• Exact Mass: 516.13
• IUPAC Name: 13-(4-chloro-2-fluorophenyl)-4,4-difluoro-11-[2-(1-methylpyrazol-4-yl)morpholin-4-yl]-2,7,12-triazatricyclo[7.4.0.03,7]trideca-1(13),2,9,11-tetraen-8-one
• SMILES: Cn1cc(C2CN(c3cc4c(=O)n5c(nc4c(-c4ccc(Cl)cc4F)n3)C(F)(F)CC5)CCO2)cn1
• InChI: InChI=1S/C24H20ClF3N6O2/c1-32-11-13(10-29-32)18-12-33(6-7-36-18)19-9-16-21(20(30-19)15-3-2-14(25)8-17(15)26)31-23-24(27,28)4-5-34(23)22(16)35/h2-3,8-11,18H,4-7,12H2,1H3
• InChIKey: VEVQXTLAZDLHMQ-UHFFFAOYSA-N
• XLogP: 4.06
• TPSA: 78.07 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 3
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	516.91
LogP ≤ 5	4.06
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 13-(4-chloro-2-fluorophenyl)-4,4-difluoro-11-[2-(1-methylpyrazol-4-yl)morpholin-4-yl]-2,7,12-triazatricyclo[7.4.0.03,7]trideca-1(13),2,9,11-tetraen-8-one?

The IUPAC name of 13-(4-chloro-2-fluorophenyl)-4,4-difluoro-11-[2-(1-methylpyrazol-4-yl)morpholin-4-yl]-2,7,12-triazatricyclo[7.4.0.03,7]trideca-1(13),2,9,11-tetraen-8-one (CID 177151814) is 13-(4-chloro-2-fluorophenyl)-4,4-difluoro-11-[2-(1-methylpyrazol-4-yl)morpholin-4-yl]-2,7,12-triazatricyclo[7.4.0.03,7]trideca-1(13),2,9,11-tetraen-8-one.

What is the SMILES notation for 13-(4-chloro-2-fluorophenyl)-4,4-difluoro-11-[2-(1-methylpyrazol-4-yl)morpholin-4-yl]-2,7,12-triazatricyclo[7.4.0.03,7]trideca-1(13),2,9,11-tetraen-8-one?

The canonical SMILES for 13-(4-chloro-2-fluorophenyl)-4,4-difluoro-11-[2-(1-methylpyrazol-4-yl)morpholin-4-yl]-2,7,12-triazatricyclo[7.4.0.03,7]trideca-1(13),2,9,11-tetraen-8-one is Cn1cc(C2CN(c3cc4c(=O)n5c(nc4c(-c4ccc(Cl)cc4F)n3)C(F)(F)CC5)CCO2)cn1.

What is the InChIKey of 13-(4-chloro-2-fluorophenyl)-4,4-difluoro-11-[2-(1-methylpyrazol-4-yl)morpholin-4-yl]-2,7,12-triazatricyclo[7.4.0.03,7]trideca-1(13),2,9,11-tetraen-8-one?

The InChIKey is VEVQXTLAZDLHMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20ClF3N6O2/c1-32-11-13(10-29-32)18-12-33(6-7-36-18)19-9-16-21(20(30-19)15-3-2-14(25)8-17(15)26)31-23-24(27,28)4-5-34(23)22(16)35/h2-3,8-11,18H,4-7,12H2,1H3.

What are the key properties of 13-(4-chloro-2-fluorophenyl)-4,4-difluoro-11-[2-(1-methylpyrazol-4-yl)morpholin-4-yl]-2,7,12-triazatricyclo[7.4.0.03,7]trideca-1(13),2,9,11-tetraen-8-one?

13-(4-chloro-2-fluorophenyl)-4,4-difluoro-11-[2-(1-methylpyrazol-4-yl)morpholin-4-yl]-2,7,12-triazatricyclo[7.4.0.03,7]trideca-1(13),2,9,11-tetraen-8-one has a molecular weight of 516.91 g/mol, XLogP of 4.06, 3 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 13-(4-chloro-2-fluorophenyl)-4,4-difluoro-11-[2-(1-methylpyrazol-4-yl)morpholin-4-yl]-2,7,12-triazatricyclo[7.4.0.03,7]trideca-1(13),2,9,11-tetraen-8-one is sourced from PubChem (CID 177151814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).