methyl 24-cyclohexyl-11-(3-fluoro-1-methylpiperidin-4-yl)oxy-22,25-dioxo-2,21-dioxa-4,23,26-triazapentacyclo[24.2.1.03,12.05,10.018,20]nonacosa-3,5,7,9,11-pentaene-27-carboxylate

C38H51FN4O7 — CID 123204881

About methyl 24-cyclohexyl-11-(3-fluoro-1-methylpiperidin-4-yl)oxy-22,25-dioxo-2,21-dioxa-4,23,26-triazapentacyclo[24.2.1.03,12.05,10.018,20]nonacosa-3,5,7,9,11-pentaene-27-carboxylate

methyl 24-cyclohexyl-11-(3-fluoro-1-methylpiperidin-4-yl)oxy-22,25-dioxo-2,21-dioxa-4,23,26-triazapentacyclo[24.2.1.03,12.05,10.018,20]nonacosa-3,5,7,9,11-pentaene-27-carboxylate (PubChem CID 123204881) has the molecular formula C38H51FN4O7 and a molecular weight of 694.85 g/mol. Its IUPAC name is methyl 24-cyclohexyl-11-(3-fluoro-1-methylpiperidin-4-yl)oxy-22,25-dioxo-2,21-dioxa-4,23,26-triazapentacyclo[24.2.1.03,12.05,10.018,20]nonacosa-3,5,7,9,11-pentaene-27-carboxylate.

Molecular Properties

• Compound Name: methyl 24-cyclohexyl-11-(3-fluoro-1-methylpiperidin-4-yl)oxy-22,25-dioxo-2,21-dioxa-4,23,26-triazapentacyclo[24.2.1.03,12.05,10.018,20]nonacosa-3,5,7,9,11-pentaene-27-carboxylate
• PubChem CID: 123204881
• Molecular Formula: C38H51FN4O7
• Molecular Weight: 694.85 g/mol
• Exact Mass: 694.37
• IUPAC Name: methyl 24-cyclohexyl-11-(3-fluoro-1-methylpiperidin-4-yl)oxy-22,25-dioxo-2,21-dioxa-4,23,26-triazapentacyclo[24.2.1.03,12.05,10.018,20]nonacosa-3,5,7,9,11-pentaene-27-carboxylate
• SMILES: COC(=O)C1CC2CN1C(=O)C(C1CCCCC1)NC(=O)OC1CC1CCCCCc1c(nc3ccccc3c1OC1CCN(C)CC1F)O2
• InChI: InChI=1S/C38H51FN4O7/c1-42-18-17-31(28(39)22-42)49-34-26-14-9-10-16-29(26)40-35-27(34)15-8-4-7-13-24-19-32(24)50-38(46)41-33(23-11-5-3-6-12-23)36(44)43-21-25(48-35)20-30(43)37(45)47-2/h9-10,14,16,23-25,28,30-33H,3-8,11-13,15,17-22H2,1-2H3,(H,41,46)
• InChIKey: UDFPMOHIFRXFHC-UHFFFAOYSA-N
• XLogP: 5.36
• TPSA: 119.53 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 4
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	694.85
LogP ≤ 5	5.36
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of methyl 24-cyclohexyl-11-(3-fluoro-1-methylpiperidin-4-yl)oxy-22,25-dioxo-2,21-dioxa-4,23,26-triazapentacyclo[24.2.1.03,12.05,10.018,20]nonacosa-3,5,7,9,11-pentaene-27-carboxylate?

The IUPAC name of methyl 24-cyclohexyl-11-(3-fluoro-1-methylpiperidin-4-yl)oxy-22,25-dioxo-2,21-dioxa-4,23,26-triazapentacyclo[24.2.1.03,12.05,10.018,20]nonacosa-3,5,7,9,11-pentaene-27-carboxylate (CID 123204881) is methyl 24-cyclohexyl-11-(3-fluoro-1-methylpiperidin-4-yl)oxy-22,25-dioxo-2,21-dioxa-4,23,26-triazapentacyclo[24.2.1.03,12.05,10.018,20]nonacosa-3,5,7,9,11-pentaene-27-carboxylate.

What is the SMILES notation for methyl 24-cyclohexyl-11-(3-fluoro-1-methylpiperidin-4-yl)oxy-22,25-dioxo-2,21-dioxa-4,23,26-triazapentacyclo[24.2.1.03,12.05,10.018,20]nonacosa-3,5,7,9,11-pentaene-27-carboxylate?

The canonical SMILES for methyl 24-cyclohexyl-11-(3-fluoro-1-methylpiperidin-4-yl)oxy-22,25-dioxo-2,21-dioxa-4,23,26-triazapentacyclo[24.2.1.03,12.05,10.018,20]nonacosa-3,5,7,9,11-pentaene-27-carboxylate is COC(=O)C1CC2CN1C(=O)C(C1CCCCC1)NC(=O)OC1CC1CCCCCc1c(nc3ccccc3c1OC1CCN(C)CC1F)O2.

What is the InChIKey of methyl 24-cyclohexyl-11-(3-fluoro-1-methylpiperidin-4-yl)oxy-22,25-dioxo-2,21-dioxa-4,23,26-triazapentacyclo[24.2.1.03,12.05,10.018,20]nonacosa-3,5,7,9,11-pentaene-27-carboxylate?

The InChIKey is UDFPMOHIFRXFHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H51FN4O7/c1-42-18-17-31(28(39)22-42)49-34-26-14-9-10-16-29(26)40-35-27(34)15-8-4-7-13-24-19-32(24)50-38(46)41-33(23-11-5-3-6-12-23)36(44)43-21-25(48-35)20-30(43)37(45)47-2/h9-10,14,16,23-25,28,30-33H,3-8,11-13,15,17-22H2,1-2H3,(H,41,46).

What are the key properties of methyl 24-cyclohexyl-11-(3-fluoro-1-methylpiperidin-4-yl)oxy-22,25-dioxo-2,21-dioxa-4,23,26-triazapentacyclo[24.2.1.03,12.05,10.018,20]nonacosa-3,5,7,9,11-pentaene-27-carboxylate?

methyl 24-cyclohexyl-11-(3-fluoro-1-methylpiperidin-4-yl)oxy-22,25-dioxo-2,21-dioxa-4,23,26-triazapentacyclo[24.2.1.03,12.05,10.018,20]nonacosa-3,5,7,9,11-pentaene-27-carboxylate has a molecular weight of 694.85 g/mol, XLogP of 5.36, 4 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 24-cyclohexyl-11-(3-fluoro-1-methylpiperidin-4-yl)oxy-22,25-dioxo-2,21-dioxa-4,23,26-triazapentacyclo[24.2.1.03,12.05,10.018,20]nonacosa-3,5,7,9,11-pentaene-27-carboxylate is sourced from PubChem (CID 123204881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).