15-chloro-17,17,30-trifluoro-4-[2-(2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl)ethyl]-25-methyl-21-methylidene-1,3,5,9,22-pentazapentacyclo[23.3.1.16,10.02,7.011,16]triaconta-2,4,6(30),7,9,11(16),12,14-octaen-13-ol

C36H43ClF4N6O — CID 170957337

About 15-chloro-17,17,30-trifluoro-4-[2-(2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl)ethyl]-25-methyl-21-methylidene-1,3,5,9,22-pentazapentacyclo[23.3.1.16,10.02,7.011,16]triaconta-2,4,6(30),7,9,11(16),12,14-octaen-13-ol

15-chloro-17,17,30-trifluoro-4-[2-(2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl)ethyl]-25-methyl-21-methylidene-1,3,5,9,22-pentazapentacyclo[23.3.1.16,10.02,7.011,16]triaconta-2,4,6(30),7,9,11(16),12,14-octaen-13-ol (PubChem CID 170957337) has the molecular formula C36H43ClF4N6O and a molecular weight of 687.23 g/mol. Its IUPAC name is 15-chloro-17,17,30-trifluoro-4-[2-(2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl)ethyl]-25-methyl-21-methylidene-1,3,5,9,22-pentazapentacyclo[23.3.1.16,10.02,7.011,16]triaconta-2,4,6(30),7,9,11(16),12,14-octaen-13-ol.

Molecular Properties

• Compound Name: 15-chloro-17,17,30-trifluoro-4-[2-(2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl)ethyl]-25-methyl-21-methylidene-1,3,5,9,22-pentazapentacyclo[23.3.1.16,10.02,7.011,16]triaconta-2,4,6(30),7,9,11(16),12,14-octaen-13-ol
• PubChem CID: 170957337
• Molecular Formula: C36H43ClF4N6O
• Molecular Weight: 687.23 g/mol
• Exact Mass: 686.31
• IUPAC Name: 15-chloro-17,17,30-trifluoro-4-[2-(2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl)ethyl]-25-methyl-21-methylidene-1,3,5,9,22-pentazapentacyclo[23.3.1.16,10.02,7.011,16]triaconta-2,4,6(30),7,9,11(16),12,14-octaen-13-ol
• SMILES: C=C1CCCC(F)(F)c2c(Cl)cc(O)cc2-c2ncc3c(nc(CCC45CCCN4CC(F)C5)nc3c2F)N2CCCC(C)(CCN1)C2
• InChI: InChI=1S/C36H43ClF4N6O/c1-22-6-3-10-36(40,41)29-25(16-24(48)17-27(29)37)31-30(39)32-26(19-43-31)33(46-14-4-8-34(2,21-46)12-13-42-22)45-28(44-32)7-11-35-9-5-15-47(35)20-23(38)18-35/h16-17,19,23,42,48H,1,3-15,18,20-21H2,2H3
• InChIKey: COUNVOUCKSVFKI-UHFFFAOYSA-N
• XLogP: 8.07
• TPSA: 77.41 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 3
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	687.23
LogP ≤ 5	8.07
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 15-chloro-17,17,30-trifluoro-4-[2-(2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl)ethyl]-25-methyl-21-methylidene-1,3,5,9,22-pentazapentacyclo[23.3.1.16,10.02,7.011,16]triaconta-2,4,6(30),7,9,11(16),12,14-octaen-13-ol?

The IUPAC name of 15-chloro-17,17,30-trifluoro-4-[2-(2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl)ethyl]-25-methyl-21-methylidene-1,3,5,9,22-pentazapentacyclo[23.3.1.16,10.02,7.011,16]triaconta-2,4,6(30),7,9,11(16),12,14-octaen-13-ol (CID 170957337) is 15-chloro-17,17,30-trifluoro-4-[2-(2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl)ethyl]-25-methyl-21-methylidene-1,3,5,9,22-pentazapentacyclo[23.3.1.16,10.02,7.011,16]triaconta-2,4,6(30),7,9,11(16),12,14-octaen-13-ol.

What is the SMILES notation for 15-chloro-17,17,30-trifluoro-4-[2-(2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl)ethyl]-25-methyl-21-methylidene-1,3,5,9,22-pentazapentacyclo[23.3.1.16,10.02,7.011,16]triaconta-2,4,6(30),7,9,11(16),12,14-octaen-13-ol?

The canonical SMILES for 15-chloro-17,17,30-trifluoro-4-[2-(2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl)ethyl]-25-methyl-21-methylidene-1,3,5,9,22-pentazapentacyclo[23.3.1.16,10.02,7.011,16]triaconta-2,4,6(30),7,9,11(16),12,14-octaen-13-ol is C=C1CCCC(F)(F)c2c(Cl)cc(O)cc2-c2ncc3c(nc(CCC45CCCN4CC(F)C5)nc3c2F)N2CCCC(C)(CCN1)C2.

What is the InChIKey of 15-chloro-17,17,30-trifluoro-4-[2-(2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl)ethyl]-25-methyl-21-methylidene-1,3,5,9,22-pentazapentacyclo[23.3.1.16,10.02,7.011,16]triaconta-2,4,6(30),7,9,11(16),12,14-octaen-13-ol?

The InChIKey is COUNVOUCKSVFKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H43ClF4N6O/c1-22-6-3-10-36(40,41)29-25(16-24(48)17-27(29)37)31-30(39)32-26(19-43-31)33(46-14-4-8-34(2,21-46)12-13-42-22)45-28(44-32)7-11-35-9-5-15-47(35)20-23(38)18-35/h16-17,19,23,42,48H,1,3-15,18,20-21H2,2H3.

What are the key properties of 15-chloro-17,17,30-trifluoro-4-[2-(2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl)ethyl]-25-methyl-21-methylidene-1,3,5,9,22-pentazapentacyclo[23.3.1.16,10.02,7.011,16]triaconta-2,4,6(30),7,9,11(16),12,14-octaen-13-ol?

15-chloro-17,17,30-trifluoro-4-[2-(2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl)ethyl]-25-methyl-21-methylidene-1,3,5,9,22-pentazapentacyclo[23.3.1.16,10.02,7.011,16]triaconta-2,4,6(30),7,9,11(16),12,14-octaen-13-ol has a molecular weight of 687.23 g/mol, XLogP of 8.07, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 15-chloro-17,17,30-trifluoro-4-[2-(2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl)ethyl]-25-methyl-21-methylidene-1,3,5,9,22-pentazapentacyclo[23.3.1.16,10.02,7.011,16]triaconta-2,4,6(30),7,9,11(16),12,14-octaen-13-ol is sourced from PubChem (CID 170957337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).