(2-chloro-6-fluorophenyl)-[9-[5-(10-ethoxy-4,5,7,8-tetrazatricyclo[6.4.0.02,6]dodeca-1,3,6,9,11-pentaen-12-yl)-2-pyridinyl]-2,9-diazaspiro[5.5]undecan-2-yl]methanone

C31H31ClFN7O2 — CID 170450962

About (2-chloro-6-fluorophenyl)-[9-[5-(10-ethoxy-4,5,7,8-tetrazatricyclo[6.4.0.02,6]dodeca-1,3,6,9,11-pentaen-12-yl)-2-pyridinyl]-2,9-diazaspiro[5.5]undecan-2-yl]methanone

(2-chloro-6-fluorophenyl)-[9-[5-(10-ethoxy-4,5,7,8-tetrazatricyclo[6.4.0.02,6]dodeca-1,3,6,9,11-pentaen-12-yl)-2-pyridinyl]-2,9-diazaspiro[5.5]undecan-2-yl]methanone (PubChem CID 170450962) has the molecular formula C31H31ClFN7O2 and a molecular weight of 588.09 g/mol. Its IUPAC name is (2-chloro-6-fluorophenyl)-[9-[5-(10-ethoxy-4,5,7,8-tetrazatricyclo[6.4.0.02,6]dodeca-1,3,6,9,11-pentaen-12-yl)-2-pyridinyl]-2,9-diazaspiro[5.5]undecan-2-yl]methanone.

Molecular Properties

• Compound Name: (2-chloro-6-fluorophenyl)-[9-[5-(10-ethoxy-4,5,7,8-tetrazatricyclo[6.4.0.02,6]dodeca-1,3,6,9,11-pentaen-12-yl)-2-pyridinyl]-2,9-diazaspiro[5.5]undecan-2-yl]methanone
• PubChem CID: 170450962
• Molecular Formula: C31H31ClFN7O2
• Molecular Weight: 588.09 g/mol
• Exact Mass: 587.22
• IUPAC Name: (2-chloro-6-fluorophenyl)-[9-[5-(10-ethoxy-4,5,7,8-tetrazatricyclo[6.4.0.02,6]dodeca-1,3,6,9,11-pentaen-12-yl)-2-pyridinyl]-2,9-diazaspiro[5.5]undecan-2-yl]methanone
• SMILES: CCOc1cc(-c2ccc(N3CCC4(CCCN(C(=O)c5c(F)cccc5Cl)C4)CC3)nc2)c2c3cn[nH]c3nn2c1
• InChI: InChI=1S/C31H31ClFN7O2/c1-2-42-21-15-22(28-23-17-35-36-29(23)37-40(28)18-21)20-7-8-26(34-16-20)38-13-10-31(11-14-38)9-4-12-39(19-31)30(41)27-24(32)5-3-6-25(27)33/h3,5-8,15-18H,2,4,9-14,19H2,1H3,(H,36,37)
• InChIKey: OKAGXPMHBBCSQX-UHFFFAOYSA-N
• XLogP: 5.99
• TPSA: 91.65 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	588.09
LogP ≤ 5	5.99
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of (2-chloro-6-fluorophenyl)-[9-[5-(10-ethoxy-4,5,7,8-tetrazatricyclo[6.4.0.02,6]dodeca-1,3,6,9,11-pentaen-12-yl)-2-pyridinyl]-2,9-diazaspiro[5.5]undecan-2-yl]methanone?

The IUPAC name of (2-chloro-6-fluorophenyl)-[9-[5-(10-ethoxy-4,5,7,8-tetrazatricyclo[6.4.0.02,6]dodeca-1,3,6,9,11-pentaen-12-yl)-2-pyridinyl]-2,9-diazaspiro[5.5]undecan-2-yl]methanone (CID 170450962) is (2-chloro-6-fluorophenyl)-[9-[5-(10-ethoxy-4,5,7,8-tetrazatricyclo[6.4.0.02,6]dodeca-1,3,6,9,11-pentaen-12-yl)-2-pyridinyl]-2,9-diazaspiro[5.5]undecan-2-yl]methanone.

What is the SMILES notation for (2-chloro-6-fluorophenyl)-[9-[5-(10-ethoxy-4,5,7,8-tetrazatricyclo[6.4.0.02,6]dodeca-1,3,6,9,11-pentaen-12-yl)-2-pyridinyl]-2,9-diazaspiro[5.5]undecan-2-yl]methanone?

The canonical SMILES for (2-chloro-6-fluorophenyl)-[9-[5-(10-ethoxy-4,5,7,8-tetrazatricyclo[6.4.0.02,6]dodeca-1,3,6,9,11-pentaen-12-yl)-2-pyridinyl]-2,9-diazaspiro[5.5]undecan-2-yl]methanone is CCOc1cc(-c2ccc(N3CCC4(CCCN(C(=O)c5c(F)cccc5Cl)C4)CC3)nc2)c2c3cn[nH]c3nn2c1.

What is the InChIKey of (2-chloro-6-fluorophenyl)-[9-[5-(10-ethoxy-4,5,7,8-tetrazatricyclo[6.4.0.02,6]dodeca-1,3,6,9,11-pentaen-12-yl)-2-pyridinyl]-2,9-diazaspiro[5.5]undecan-2-yl]methanone?

The InChIKey is OKAGXPMHBBCSQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H31ClFN7O2/c1-2-42-21-15-22(28-23-17-35-36-29(23)37-40(28)18-21)20-7-8-26(34-16-20)38-13-10-31(11-14-38)9-4-12-39(19-31)30(41)27-24(32)5-3-6-25(27)33/h3,5-8,15-18H,2,4,9-14,19H2,1H3,(H,36,37).

What are the key properties of (2-chloro-6-fluorophenyl)-[9-[5-(10-ethoxy-4,5,7,8-tetrazatricyclo[6.4.0.02,6]dodeca-1,3,6,9,11-pentaen-12-yl)-2-pyridinyl]-2,9-diazaspiro[5.5]undecan-2-yl]methanone?

(2-chloro-6-fluorophenyl)-[9-[5-(10-ethoxy-4,5,7,8-tetrazatricyclo[6.4.0.02,6]dodeca-1,3,6,9,11-pentaen-12-yl)-2-pyridinyl]-2,9-diazaspiro[5.5]undecan-2-yl]methanone has a molecular weight of 588.09 g/mol, XLogP of 5.99, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2-chloro-6-fluorophenyl)-[9-[5-(10-ethoxy-4,5,7,8-tetrazatricyclo[6.4.0.02,6]dodeca-1,3,6,9,11-pentaen-12-yl)-2-pyridinyl]-2,9-diazaspiro[5.5]undecan-2-yl]methanone is sourced from PubChem (CID 170450962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).