1-[14,15-difluoro-10-[2-(3-methoxyphenoxy)acetyl]-6-propan-2-yl-2,6,10-triazabicyclo[10.4.0]hexadeca-1(16),12,14-trien-2-yl]propan-1-one

C28H37F2N3O4 — CID 110073565

About 1-[14,15-difluoro-10-[2-(3-methoxyphenoxy)acetyl]-6-propan-2-yl-2,6,10-triazabicyclo[10.4.0]hexadeca-1(16),12,14-trien-2-yl]propan-1-one

1-[14,15-difluoro-10-[2-(3-methoxyphenoxy)acetyl]-6-propan-2-yl-2,6,10-triazabicyclo[10.4.0]hexadeca-1(16),12,14-trien-2-yl]propan-1-one (PubChem CID 110073565) has the molecular formula C28H37F2N3O4 and a molecular weight of 517.62 g/mol. Its IUPAC name is 1-[14,15-difluoro-10-[2-(3-methoxyphenoxy)acetyl]-6-propan-2-yl-2,6,10-triazabicyclo[10.4.0]hexadeca-1(16),12,14-trien-2-yl]propan-1-one.

Molecular Properties

• Compound Name: 1-[14,15-difluoro-10-[2-(3-methoxyphenoxy)acetyl]-6-propan-2-yl-2,6,10-triazabicyclo[10.4.0]hexadeca-1(16),12,14-trien-2-yl]propan-1-one
• PubChem CID: 110073565
• Molecular Formula: C28H37F2N3O4
• Molecular Weight: 517.62 g/mol
• Exact Mass: 517.28
• IUPAC Name: 1-[14,15-difluoro-10-[2-(3-methoxyphenoxy)acetyl]-6-propan-2-yl-2,6,10-triazabicyclo[10.4.0]hexadeca-1(16),12,14-trien-2-yl]propan-1-one
• SMILES: CCC(=O)N1CCCN(C(C)C)CCCN(C(=O)COc2cccc(OC)c2)Cc2cc(F)c(F)cc21
• InChI: InChI=1S/C28H37F2N3O4/c1-5-27(34)33-14-8-12-31(20(2)3)11-7-13-32(18-21-15-24(29)25(30)17-26(21)33)28(35)19-37-23-10-6-9-22(16-23)36-4/h6,9-10,15-17,20H,5,7-8,11-14,18-19H2,1-4H3
• InChIKey: LYTBPTWIQRFWAC-UHFFFAOYSA-N
• XLogP: 4.63
• TPSA: 62.32 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	517.62
LogP ≤ 5	4.63
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 1-[14,15-difluoro-10-[2-(3-methoxyphenoxy)acetyl]-6-propan-2-yl-2,6,10-triazabicyclo[10.4.0]hexadeca-1(16),12,14-trien-2-yl]propan-1-one?

The IUPAC name of 1-[14,15-difluoro-10-[2-(3-methoxyphenoxy)acetyl]-6-propan-2-yl-2,6,10-triazabicyclo[10.4.0]hexadeca-1(16),12,14-trien-2-yl]propan-1-one (CID 110073565) is 1-[14,15-difluoro-10-[2-(3-methoxyphenoxy)acetyl]-6-propan-2-yl-2,6,10-triazabicyclo[10.4.0]hexadeca-1(16),12,14-trien-2-yl]propan-1-one.

What is the SMILES notation for 1-[14,15-difluoro-10-[2-(3-methoxyphenoxy)acetyl]-6-propan-2-yl-2,6,10-triazabicyclo[10.4.0]hexadeca-1(16),12,14-trien-2-yl]propan-1-one?

The canonical SMILES for 1-[14,15-difluoro-10-[2-(3-methoxyphenoxy)acetyl]-6-propan-2-yl-2,6,10-triazabicyclo[10.4.0]hexadeca-1(16),12,14-trien-2-yl]propan-1-one is CCC(=O)N1CCCN(C(C)C)CCCN(C(=O)COc2cccc(OC)c2)Cc2cc(F)c(F)cc21.

What is the InChIKey of 1-[14,15-difluoro-10-[2-(3-methoxyphenoxy)acetyl]-6-propan-2-yl-2,6,10-triazabicyclo[10.4.0]hexadeca-1(16),12,14-trien-2-yl]propan-1-one?

The InChIKey is LYTBPTWIQRFWAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H37F2N3O4/c1-5-27(34)33-14-8-12-31(20(2)3)11-7-13-32(18-21-15-24(29)25(30)17-26(21)33)28(35)19-37-23-10-6-9-22(16-23)36-4/h6,9-10,15-17,20H,5,7-8,11-14,18-19H2,1-4H3.

What are the key properties of 1-[14,15-difluoro-10-[2-(3-methoxyphenoxy)acetyl]-6-propan-2-yl-2,6,10-triazabicyclo[10.4.0]hexadeca-1(16),12,14-trien-2-yl]propan-1-one?

1-[14,15-difluoro-10-[2-(3-methoxyphenoxy)acetyl]-6-propan-2-yl-2,6,10-triazabicyclo[10.4.0]hexadeca-1(16),12,14-trien-2-yl]propan-1-one has a molecular weight of 517.62 g/mol, XLogP of 4.63, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[14,15-difluoro-10-[2-(3-methoxyphenoxy)acetyl]-6-propan-2-yl-2,6,10-triazabicyclo[10.4.0]hexadeca-1(16),12,14-trien-2-yl]propan-1-one is sourced from PubChem (CID 110073565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).