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]-2,6-diazaspiro[4.5]decan-6-yl]-6-fluorobenzamide

C30H30ClFN8O2 — CID 174236016

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]-2,6-diazaspiro[4.5]decan-6-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]-2,6-diazaspiro[4.5]decan-6-yl]-6-fluorobenzamide (PubChem CID 174236016) has the molecular formula C30H30ClFN8O2 and a molecular weight of 589.08 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]-2,6-diazaspiro[4.5]decan-6-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]-2,6-diazaspiro[4.5]decan-6-yl]-6-fluorobenzamide
• PubChem CID: 174236016
• Molecular Formula: C30H30ClFN8O2
• Molecular Weight: 589.08 g/mol
• Exact Mass: 588.22
• 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]-2,6-diazaspiro[4.5]decan-6-yl]-6-fluorobenzamide
• SMILES: CCOc1cc(-c2ccc(N3CCC4(CCCCN4NC(=O)c4c(F)cccc4Cl)C3)nc2)c2c3cn[nH]c3nn2c1
• InChI: InChI=1S/C30H30ClFN8O2/c1-2-42-20-14-21(27-22-16-34-35-28(22)36-39(27)17-20)19-8-9-25(33-15-19)38-13-11-30(18-38)10-3-4-12-40(30)37-29(41)26-23(31)6-5-7-24(26)32/h5-9,14-17H,2-4,10-13,18H2,1H3,(H,35,36)(H,37,41)
• InChIKey: AOWCWYNCNIMMPN-UHFFFAOYSA-N
• XLogP: 5.24
• TPSA: 103.68 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	589.08
LogP ≤ 5	5.24
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]-2,6-diazaspiro[4.5]decan-6-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]-2,6-diazaspiro[4.5]decan-6-yl]-6-fluorobenzamide (CID 174236016) 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]-2,6-diazaspiro[4.5]decan-6-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]-2,6-diazaspiro[4.5]decan-6-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]-2,6-diazaspiro[4.5]decan-6-yl]-6-fluorobenzamide is CCOc1cc(-c2ccc(N3CCC4(CCCCN4NC(=O)c4c(F)cccc4Cl)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]-2,6-diazaspiro[4.5]decan-6-yl]-6-fluorobenzamide?

The InChIKey is AOWCWYNCNIMMPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H30ClFN8O2/c1-2-42-20-14-21(27-22-16-34-35-28(22)36-39(27)17-20)19-8-9-25(33-15-19)38-13-11-30(18-38)10-3-4-12-40(30)37-29(41)26-23(31)6-5-7-24(26)32/h5-9,14-17H,2-4,10-13,18H2,1H3,(H,35,36)(H,37,41).

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]-2,6-diazaspiro[4.5]decan-6-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]-2,6-diazaspiro[4.5]decan-6-yl]-6-fluorobenzamide has a molecular weight of 589.08 g/mol, XLogP of 5.24, 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]-2,6-diazaspiro[4.5]decan-6-yl]-6-fluorobenzamide is sourced from PubChem (CID 174236016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).