(16S,19R)-9-[[5-(3-fluorophenyl)-1H-pyrazol-4-yl]methyl]-16-[(1R)-1-hydroxyethyl]-26-methoxy-19-(2-methylpropyl)-2-oxa-5,9,14,17,20-pentazabicyclo[22.2.2]octacosa-1(26),24,27-triene-4,15,18,21-tetrone

C39H54FN7O7 — CID 131938154

About (16S,19R)-9-[[5-(3-fluorophenyl)-1H-pyrazol-4-yl]methyl]-16-[(1R)-1-hydroxyethyl]-26-methoxy-19-(2-methylpropyl)-2-oxa-5,9,14,17,20-pentazabicyclo[22.2.2]octacosa-1(26),24,27-triene-4,15,18,21-tetrone

(16S,19R)-9-[[5-(3-fluorophenyl)-1H-pyrazol-4-yl]methyl]-16-[(1R)-1-hydroxyethyl]-26-methoxy-19-(2-methylpropyl)-2-oxa-5,9,14,17,20-pentazabicyclo[22.2.2]octacosa-1(26),24,27-triene-4,15,18,21-tetrone (PubChem CID 131938154) has the molecular formula C39H54FN7O7 and a molecular weight of 751.90 g/mol. Its IUPAC name is (16S,19R)-9-[[5-(3-fluorophenyl)-1H-pyrazol-4-yl]methyl]-16-[(1R)-1-hydroxyethyl]-26-methoxy-19-(2-methylpropyl)-2-oxa-5,9,14,17,20-pentazabicyclo[22.2.2]octacosa-1(26),24,27-triene-4,15,18,21-tetrone.

Molecular Properties

• Compound Name: (16S,19R)-9-[[5-(3-fluorophenyl)-1H-pyrazol-4-yl]methyl]-16-[(1R)-1-hydroxyethyl]-26-methoxy-19-(2-methylpropyl)-2-oxa-5,9,14,17,20-pentazabicyclo[22.2.2]octacosa-1(26),24,27-triene-4,15,18,21-tetrone
• PubChem CID: 131938154
• Molecular Formula: C39H54FN7O7
• Molecular Weight: 751.90 g/mol
• Exact Mass: 751.41
• IUPAC Name: (16S,19R)-9-[[5-(3-fluorophenyl)-1H-pyrazol-4-yl]methyl]-16-[(1R)-1-hydroxyethyl]-26-methoxy-19-(2-methylpropyl)-2-oxa-5,9,14,17,20-pentazabicyclo[22.2.2]octacosa-1(26),24,27-triene-4,15,18,21-tetrone
• SMILES: COc1cc2ccc1OCC(=O)NCCCN(Cc1cn[nH]c1-c1cccc(F)c1)CCCCNC(=O)[C@H]([C@@H](C)O)NC(=O)[C@@H](CC(C)C)NC(=O)CC2
• InChI: InChI=1S/C39H54FN7O7/c1-25(2)19-31-38(51)45-36(26(3)48)39(52)42-15-5-6-17-47(23-29-22-43-46-37(29)28-9-7-10-30(40)21-28)18-8-16-41-35(50)24-54-32-13-11-27(20-33(32)53-4)12-14-34(49)44-31/h7,9-11,13,20-22,25-26,31,36,48H,5-6,8,12,14-19,23-24H2,1-4H3,(H,41,50)(H,42,52)(H,43,46)(H,44,49)(H,45,51)/t26-,31-,36+/m1/s1
• InChIKey: TVEHKJAKQPURJO-BTUWKKTJSA-N
• XLogP: 2.85
• TPSA: 187.01 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	751.90
LogP ≤ 5	2.85
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'crown_ether', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (16S,19R)-9-[[5-(3-fluorophenyl)-1H-pyrazol-4-yl]methyl]-16-[(1R)-1-hydroxyethyl]-26-methoxy-19-(2-methylpropyl)-2-oxa-5,9,14,17,20-pentazabicyclo[22.2.2]octacosa-1(26),24,27-triene-4,15,18,21-tetrone?

The IUPAC name of (16S,19R)-9-[[5-(3-fluorophenyl)-1H-pyrazol-4-yl]methyl]-16-[(1R)-1-hydroxyethyl]-26-methoxy-19-(2-methylpropyl)-2-oxa-5,9,14,17,20-pentazabicyclo[22.2.2]octacosa-1(26),24,27-triene-4,15,18,21-tetrone (CID 131938154) is (16S,19R)-9-[[5-(3-fluorophenyl)-1H-pyrazol-4-yl]methyl]-16-[(1R)-1-hydroxyethyl]-26-methoxy-19-(2-methylpropyl)-2-oxa-5,9,14,17,20-pentazabicyclo[22.2.2]octacosa-1(26),24,27-triene-4,15,18,21-tetrone.

What is the SMILES notation for (16S,19R)-9-[[5-(3-fluorophenyl)-1H-pyrazol-4-yl]methyl]-16-[(1R)-1-hydroxyethyl]-26-methoxy-19-(2-methylpropyl)-2-oxa-5,9,14,17,20-pentazabicyclo[22.2.2]octacosa-1(26),24,27-triene-4,15,18,21-tetrone?

The canonical SMILES for (16S,19R)-9-[[5-(3-fluorophenyl)-1H-pyrazol-4-yl]methyl]-16-[(1R)-1-hydroxyethyl]-26-methoxy-19-(2-methylpropyl)-2-oxa-5,9,14,17,20-pentazabicyclo[22.2.2]octacosa-1(26),24,27-triene-4,15,18,21-tetrone is COc1cc2ccc1OCC(=O)NCCCN(Cc1cn[nH]c1-c1cccc(F)c1)CCCCNC(=O)[C@H]([C@@H](C)O)NC(=O)[C@@H](CC(C)C)NC(=O)CC2.

What is the InChIKey of (16S,19R)-9-[[5-(3-fluorophenyl)-1H-pyrazol-4-yl]methyl]-16-[(1R)-1-hydroxyethyl]-26-methoxy-19-(2-methylpropyl)-2-oxa-5,9,14,17,20-pentazabicyclo[22.2.2]octacosa-1(26),24,27-triene-4,15,18,21-tetrone?

The InChIKey is TVEHKJAKQPURJO-BTUWKKTJSA-N. The full InChI is InChI=1S/C39H54FN7O7/c1-25(2)19-31-38(51)45-36(26(3)48)39(52)42-15-5-6-17-47(23-29-22-43-46-37(29)28-9-7-10-30(40)21-28)18-8-16-41-35(50)24-54-32-13-11-27(20-33(32)53-4)12-14-34(49)44-31/h7,9-11,13,20-22,25-26,31,36,48H,5-6,8,12,14-19,23-24H2,1-4H3,(H,41,50)(H,42,52)(H,43,46)(H,44,49)(H,45,51)/t26-,31-,36+/m1/s1.

What are the key properties of (16S,19R)-9-[[5-(3-fluorophenyl)-1H-pyrazol-4-yl]methyl]-16-[(1R)-1-hydroxyethyl]-26-methoxy-19-(2-methylpropyl)-2-oxa-5,9,14,17,20-pentazabicyclo[22.2.2]octacosa-1(26),24,27-triene-4,15,18,21-tetrone?

(16S,19R)-9-[[5-(3-fluorophenyl)-1H-pyrazol-4-yl]methyl]-16-[(1R)-1-hydroxyethyl]-26-methoxy-19-(2-methylpropyl)-2-oxa-5,9,14,17,20-pentazabicyclo[22.2.2]octacosa-1(26),24,27-triene-4,15,18,21-tetrone has a molecular weight of 751.90 g/mol, XLogP of 2.85, 7 rotatable bonds, 6 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (16S,19R)-9-[[5-(3-fluorophenyl)-1H-pyrazol-4-yl]methyl]-16-[(1R)-1-hydroxyethyl]-26-methoxy-19-(2-methylpropyl)-2-oxa-5,9,14,17,20-pentazabicyclo[22.2.2]octacosa-1(26),24,27-triene-4,15,18,21-tetrone is sourced from PubChem (CID 131938154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).