11-(2,6-difluoro-3,5-dimethoxyphenyl)-4-[2-(1-ethylazocan-4-yl)acetyl]-13-methyl-5,7,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1,3,6,8-tetraen-12-one

C29H35F2N5O4 — CID 123775854

About 11-(2,6-difluoro-3,5-dimethoxyphenyl)-4-[2-(1-ethylazocan-4-yl)acetyl]-13-methyl-5,7,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1,3,6,8-tetraen-12-one

11-(2,6-difluoro-3,5-dimethoxyphenyl)-4-[2-(1-ethylazocan-4-yl)acetyl]-13-methyl-5,7,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1,3,6,8-tetraen-12-one (PubChem CID 123775854) has the molecular formula C29H35F2N5O4 and a molecular weight of 555.63 g/mol. Its IUPAC name is 11-(2,6-difluoro-3,5-dimethoxyphenyl)-4-[2-(1-ethylazocan-4-yl)acetyl]-13-methyl-5,7,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1,3,6,8-tetraen-12-one.

Molecular Properties

• Compound Name: 11-(2,6-difluoro-3,5-dimethoxyphenyl)-4-[2-(1-ethylazocan-4-yl)acetyl]-13-methyl-5,7,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1,3,6,8-tetraen-12-one
• PubChem CID: 123775854
• Molecular Formula: C29H35F2N5O4
• Molecular Weight: 555.63 g/mol
• Exact Mass: 555.27
• IUPAC Name: 11-(2,6-difluoro-3,5-dimethoxyphenyl)-4-[2-(1-ethylazocan-4-yl)acetyl]-13-methyl-5,7,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1,3,6,8-tetraen-12-one
• SMILES: CCN1CCCCC(CC(=O)c2cc3c4c(cnc3[nH]2)CN(c2c(F)c(OC)cc(OC)c2F)C(=O)N4C)CC1
• InChI: InChI=1S/C29H35F2N5O4/c1-5-35-10-7-6-8-17(9-11-35)12-21(37)20-13-19-26-18(15-32-28(19)33-20)16-36(29(38)34(26)2)27-24(30)22(39-3)14-23(40-4)25(27)31/h13-15,17H,5-12,16H2,1-4H3,(H,32,33)
• InChIKey: WHCQIMNMPGPJKX-UHFFFAOYSA-N
• XLogP: 5.52
• TPSA: 91.00 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	555.63
LogP ≤ 5	5.52
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 11-(2,6-difluoro-3,5-dimethoxyphenyl)-4-[2-(1-ethylazocan-4-yl)acetyl]-13-methyl-5,7,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1,3,6,8-tetraen-12-one?

The IUPAC name of 11-(2,6-difluoro-3,5-dimethoxyphenyl)-4-[2-(1-ethylazocan-4-yl)acetyl]-13-methyl-5,7,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1,3,6,8-tetraen-12-one (CID 123775854) is 11-(2,6-difluoro-3,5-dimethoxyphenyl)-4-[2-(1-ethylazocan-4-yl)acetyl]-13-methyl-5,7,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1,3,6,8-tetraen-12-one.

What is the SMILES notation for 11-(2,6-difluoro-3,5-dimethoxyphenyl)-4-[2-(1-ethylazocan-4-yl)acetyl]-13-methyl-5,7,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1,3,6,8-tetraen-12-one?

The canonical SMILES for 11-(2,6-difluoro-3,5-dimethoxyphenyl)-4-[2-(1-ethylazocan-4-yl)acetyl]-13-methyl-5,7,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1,3,6,8-tetraen-12-one is CCN1CCCCC(CC(=O)c2cc3c4c(cnc3[nH]2)CN(c2c(F)c(OC)cc(OC)c2F)C(=O)N4C)CC1.

What is the InChIKey of 11-(2,6-difluoro-3,5-dimethoxyphenyl)-4-[2-(1-ethylazocan-4-yl)acetyl]-13-methyl-5,7,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1,3,6,8-tetraen-12-one?

The InChIKey is WHCQIMNMPGPJKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H35F2N5O4/c1-5-35-10-7-6-8-17(9-11-35)12-21(37)20-13-19-26-18(15-32-28(19)33-20)16-36(29(38)34(26)2)27-24(30)22(39-3)14-23(40-4)25(27)31/h13-15,17H,5-12,16H2,1-4H3,(H,32,33).

What are the key properties of 11-(2,6-difluoro-3,5-dimethoxyphenyl)-4-[2-(1-ethylazocan-4-yl)acetyl]-13-methyl-5,7,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1,3,6,8-tetraen-12-one?

11-(2,6-difluoro-3,5-dimethoxyphenyl)-4-[2-(1-ethylazocan-4-yl)acetyl]-13-methyl-5,7,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1,3,6,8-tetraen-12-one has a molecular weight of 555.63 g/mol, XLogP of 5.52, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 11-(2,6-difluoro-3,5-dimethoxyphenyl)-4-[2-(1-ethylazocan-4-yl)acetyl]-13-methyl-5,7,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1,3,6,8-tetraen-12-one is sourced from PubChem (CID 123775854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).