2-chloro-N-[2-[5-(10-ethoxy-4,5,7,8-tetrazatricyclo[6.4.0.02,6]dodeca-1,3,6,9,11-pentaen-12-yl)-2-pyridinyl]-2,8-diazaspiro[3.5]nonan-8-yl]-6-fluorobenzamide

C29H28ClFN8O2 — CID 174236005

About 2-chloro-N-[2-[5-(10-ethoxy-4,5,7,8-tetrazatricyclo[6.4.0.02,6]dodeca-1,3,6,9,11-pentaen-12-yl)-2-pyridinyl]-2,8-diazaspiro[3.5]nonan-8-yl]-6-fluorobenzamide

2-chloro-N-[2-[5-(10-ethoxy-4,5,7,8-tetrazatricyclo[6.4.0.02,6]dodeca-1,3,6,9,11-pentaen-12-yl)-2-pyridinyl]-2,8-diazaspiro[3.5]nonan-8-yl]-6-fluorobenzamide (PubChem CID 174236005) has the molecular formula C29H28ClFN8O2 and a molecular weight of 575.05 g/mol. Its IUPAC name is 2-chloro-N-[2-[5-(10-ethoxy-4,5,7,8-tetrazatricyclo[6.4.0.02,6]dodeca-1,3,6,9,11-pentaen-12-yl)-2-pyridinyl]-2,8-diazaspiro[3.5]nonan-8-yl]-6-fluorobenzamide.

Molecular Properties

• Compound Name: 2-chloro-N-[2-[5-(10-ethoxy-4,5,7,8-tetrazatricyclo[6.4.0.02,6]dodeca-1,3,6,9,11-pentaen-12-yl)-2-pyridinyl]-2,8-diazaspiro[3.5]nonan-8-yl]-6-fluorobenzamide
• PubChem CID: 174236005
• Molecular Formula: C29H28ClFN8O2
• Molecular Weight: 575.05 g/mol
• Exact Mass: 574.20
• IUPAC Name: 2-chloro-N-[2-[5-(10-ethoxy-4,5,7,8-tetrazatricyclo[6.4.0.02,6]dodeca-1,3,6,9,11-pentaen-12-yl)-2-pyridinyl]-2,8-diazaspiro[3.5]nonan-8-yl]-6-fluorobenzamide
• SMILES: CCOc1cc(-c2ccc(N3CC4(CCCN(NC(=O)c5c(F)cccc5Cl)C4)C3)nc2)c2c3cn[nH]c3nn2c1
• InChI: InChI=1S/C29H28ClFN8O2/c1-2-41-19-11-20(26-21-13-33-34-27(21)35-39(26)14-19)18-7-8-24(32-12-18)37-15-29(16-37)9-4-10-38(17-29)36-28(40)25-22(30)5-3-6-23(25)31/h3,5-8,11-14H,2,4,9-10,15-17H2,1H3,(H,34,35)(H,36,40)
• InChIKey: LNIJCZFJVGVSDX-UHFFFAOYSA-N
• XLogP: 4.71
• TPSA: 103.68 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	575.05
LogP ≤ 5	4.71
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-[2-[5-(10-ethoxy-4,5,7,8-tetrazatricyclo[6.4.0.02,6]dodeca-1,3,6,9,11-pentaen-12-yl)-2-pyridinyl]-2,8-diazaspiro[3.5]nonan-8-yl]-6-fluorobenzamide?

The IUPAC name of 2-chloro-N-[2-[5-(10-ethoxy-4,5,7,8-tetrazatricyclo[6.4.0.02,6]dodeca-1,3,6,9,11-pentaen-12-yl)-2-pyridinyl]-2,8-diazaspiro[3.5]nonan-8-yl]-6-fluorobenzamide (CID 174236005) is 2-chloro-N-[2-[5-(10-ethoxy-4,5,7,8-tetrazatricyclo[6.4.0.02,6]dodeca-1,3,6,9,11-pentaen-12-yl)-2-pyridinyl]-2,8-diazaspiro[3.5]nonan-8-yl]-6-fluorobenzamide.

What is the SMILES notation for 2-chloro-N-[2-[5-(10-ethoxy-4,5,7,8-tetrazatricyclo[6.4.0.02,6]dodeca-1,3,6,9,11-pentaen-12-yl)-2-pyridinyl]-2,8-diazaspiro[3.5]nonan-8-yl]-6-fluorobenzamide?

The canonical SMILES for 2-chloro-N-[2-[5-(10-ethoxy-4,5,7,8-tetrazatricyclo[6.4.0.02,6]dodeca-1,3,6,9,11-pentaen-12-yl)-2-pyridinyl]-2,8-diazaspiro[3.5]nonan-8-yl]-6-fluorobenzamide is CCOc1cc(-c2ccc(N3CC4(CCCN(NC(=O)c5c(F)cccc5Cl)C4)C3)nc2)c2c3cn[nH]c3nn2c1.

What is the InChIKey of 2-chloro-N-[2-[5-(10-ethoxy-4,5,7,8-tetrazatricyclo[6.4.0.02,6]dodeca-1,3,6,9,11-pentaen-12-yl)-2-pyridinyl]-2,8-diazaspiro[3.5]nonan-8-yl]-6-fluorobenzamide?

The InChIKey is LNIJCZFJVGVSDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H28ClFN8O2/c1-2-41-19-11-20(26-21-13-33-34-27(21)35-39(26)14-19)18-7-8-24(32-12-18)37-15-29(16-37)9-4-10-38(17-29)36-28(40)25-22(30)5-3-6-23(25)31/h3,5-8,11-14H,2,4,9-10,15-17H2,1H3,(H,34,35)(H,36,40).

What are the key properties of 2-chloro-N-[2-[5-(10-ethoxy-4,5,7,8-tetrazatricyclo[6.4.0.02,6]dodeca-1,3,6,9,11-pentaen-12-yl)-2-pyridinyl]-2,8-diazaspiro[3.5]nonan-8-yl]-6-fluorobenzamide?

2-chloro-N-[2-[5-(10-ethoxy-4,5,7,8-tetrazatricyclo[6.4.0.02,6]dodeca-1,3,6,9,11-pentaen-12-yl)-2-pyridinyl]-2,8-diazaspiro[3.5]nonan-8-yl]-6-fluorobenzamide has a molecular weight of 575.05 g/mol, XLogP of 4.71, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-chloro-N-[2-[5-(10-ethoxy-4,5,7,8-tetrazatricyclo[6.4.0.02,6]dodeca-1,3,6,9,11-pentaen-12-yl)-2-pyridinyl]-2,8-diazaspiro[3.5]nonan-8-yl]-6-fluorobenzamide is sourced from PubChem (CID 174236005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).