9,33-difluoro-18-methyl-4-[2-(2-methyl-1,2,3,5,6,7-hexahydropyrrolizin-8-yl)ethyl]-24-methylidene-29-oxa-1,3,5,14,15,25-hexazahexacyclo[25.4.1.16,10.02,7.011,19.012,16]tritriaconta-2,4,6(33),7,9,11(19),12(16),13,17-nonaene

C38H47F2N7O — CID 170957417

About 9,33-difluoro-18-methyl-4-[2-(2-methyl-1,2,3,5,6,7-hexahydropyrrolizin-8-yl)ethyl]-24-methylidene-29-oxa-1,3,5,14,15,25-hexazahexacyclo[25.4.1.16,10.02,7.011,19.012,16]tritriaconta-2,4,6(33),7,9,11(19),12(16),13,17-nonaene

9,33-difluoro-18-methyl-4-[2-(2-methyl-1,2,3,5,6,7-hexahydropyrrolizin-8-yl)ethyl]-24-methylidene-29-oxa-1,3,5,14,15,25-hexazahexacyclo[25.4.1.16,10.02,7.011,19.012,16]tritriaconta-2,4,6(33),7,9,11(19),12(16),13,17-nonaene (PubChem CID 170957417) has the molecular formula C38H47F2N7O and a molecular weight of 655.84 g/mol. Its IUPAC name is 9,33-difluoro-18-methyl-4-[2-(2-methyl-1,2,3,5,6,7-hexahydropyrrolizin-8-yl)ethyl]-24-methylidene-29-oxa-1,3,5,14,15,25-hexazahexacyclo[25.4.1.16,10.02,7.011,19.012,16]tritriaconta-2,4,6(33),7,9,11(19),12(16),13,17-nonaene.

Molecular Properties

• Compound Name: 9,33-difluoro-18-methyl-4-[2-(2-methyl-1,2,3,5,6,7-hexahydropyrrolizin-8-yl)ethyl]-24-methylidene-29-oxa-1,3,5,14,15,25-hexazahexacyclo[25.4.1.16,10.02,7.011,19.012,16]tritriaconta-2,4,6(33),7,9,11(19),12(16),13,17-nonaene
• PubChem CID: 170957417
• Molecular Formula: C38H47F2N7O
• Molecular Weight: 655.84 g/mol
• Exact Mass: 655.38
• IUPAC Name: 9,33-difluoro-18-methyl-4-[2-(2-methyl-1,2,3,5,6,7-hexahydropyrrolizin-8-yl)ethyl]-24-methylidene-29-oxa-1,3,5,14,15,25-hexazahexacyclo[25.4.1.16,10.02,7.011,19.012,16]tritriaconta-2,4,6(33),7,9,11(19),12(16),13,17-nonaene
• SMILES: C=C1CCCCc2c(C)cc3[nH]ncc3c2-c2c(F)cc3c(nc(CCC45CCCN4CC(C)C5)nc3c2F)N2CCOCC(CN1)C2
• InChI: InChI=1S/C38H47F2N7O/c1-23-17-38(10-6-12-47(38)20-23)11-9-32-43-36-28-16-30(39)34(35(36)40)33-27(24(2)15-31-29(33)19-42-45-31)8-5-4-7-25(3)41-18-26-21-46(37(28)44-32)13-14-48-22-26/h15-16,19,23,26,41H,3-14,17-18,20-22H2,1-2H3,(H,42,45)
• InChIKey: ROKMUXXMPGDUJP-UHFFFAOYSA-N
• XLogP: 6.85
• TPSA: 82.20 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	655.84
LogP ≤ 5	6.85
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 9,33-difluoro-18-methyl-4-[2-(2-methyl-1,2,3,5,6,7-hexahydropyrrolizin-8-yl)ethyl]-24-methylidene-29-oxa-1,3,5,14,15,25-hexazahexacyclo[25.4.1.16,10.02,7.011,19.012,16]tritriaconta-2,4,6(33),7,9,11(19),12(16),13,17-nonaene?

The IUPAC name of 9,33-difluoro-18-methyl-4-[2-(2-methyl-1,2,3,5,6,7-hexahydropyrrolizin-8-yl)ethyl]-24-methylidene-29-oxa-1,3,5,14,15,25-hexazahexacyclo[25.4.1.16,10.02,7.011,19.012,16]tritriaconta-2,4,6(33),7,9,11(19),12(16),13,17-nonaene (CID 170957417) is 9,33-difluoro-18-methyl-4-[2-(2-methyl-1,2,3,5,6,7-hexahydropyrrolizin-8-yl)ethyl]-24-methylidene-29-oxa-1,3,5,14,15,25-hexazahexacyclo[25.4.1.16,10.02,7.011,19.012,16]tritriaconta-2,4,6(33),7,9,11(19),12(16),13,17-nonaene.

What is the SMILES notation for 9,33-difluoro-18-methyl-4-[2-(2-methyl-1,2,3,5,6,7-hexahydropyrrolizin-8-yl)ethyl]-24-methylidene-29-oxa-1,3,5,14,15,25-hexazahexacyclo[25.4.1.16,10.02,7.011,19.012,16]tritriaconta-2,4,6(33),7,9,11(19),12(16),13,17-nonaene?

The canonical SMILES for 9,33-difluoro-18-methyl-4-[2-(2-methyl-1,2,3,5,6,7-hexahydropyrrolizin-8-yl)ethyl]-24-methylidene-29-oxa-1,3,5,14,15,25-hexazahexacyclo[25.4.1.16,10.02,7.011,19.012,16]tritriaconta-2,4,6(33),7,9,11(19),12(16),13,17-nonaene is C=C1CCCCc2c(C)cc3[nH]ncc3c2-c2c(F)cc3c(nc(CCC45CCCN4CC(C)C5)nc3c2F)N2CCOCC(CN1)C2.

What is the InChIKey of 9,33-difluoro-18-methyl-4-[2-(2-methyl-1,2,3,5,6,7-hexahydropyrrolizin-8-yl)ethyl]-24-methylidene-29-oxa-1,3,5,14,15,25-hexazahexacyclo[25.4.1.16,10.02,7.011,19.012,16]tritriaconta-2,4,6(33),7,9,11(19),12(16),13,17-nonaene?

The InChIKey is ROKMUXXMPGDUJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H47F2N7O/c1-23-17-38(10-6-12-47(38)20-23)11-9-32-43-36-28-16-30(39)34(35(36)40)33-27(24(2)15-31-29(33)19-42-45-31)8-5-4-7-25(3)41-18-26-21-46(37(28)44-32)13-14-48-22-26/h15-16,19,23,26,41H,3-14,17-18,20-22H2,1-2H3,(H,42,45).

What are the key properties of 9,33-difluoro-18-methyl-4-[2-(2-methyl-1,2,3,5,6,7-hexahydropyrrolizin-8-yl)ethyl]-24-methylidene-29-oxa-1,3,5,14,15,25-hexazahexacyclo[25.4.1.16,10.02,7.011,19.012,16]tritriaconta-2,4,6(33),7,9,11(19),12(16),13,17-nonaene?

9,33-difluoro-18-methyl-4-[2-(2-methyl-1,2,3,5,6,7-hexahydropyrrolizin-8-yl)ethyl]-24-methylidene-29-oxa-1,3,5,14,15,25-hexazahexacyclo[25.4.1.16,10.02,7.011,19.012,16]tritriaconta-2,4,6(33),7,9,11(19),12(16),13,17-nonaene has a molecular weight of 655.84 g/mol, XLogP of 6.85, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 9,33-difluoro-18-methyl-4-[2-(2-methyl-1,2,3,5,6,7-hexahydropyrrolizin-8-yl)ethyl]-24-methylidene-29-oxa-1,3,5,14,15,25-hexazahexacyclo[25.4.1.16,10.02,7.011,19.012,16]tritriaconta-2,4,6(33),7,9,11(19),12(16),13,17-nonaene is sourced from PubChem (CID 170957417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).