(4S,10R)-16-(3,5-difluoropyridine-2-carbonyl)-24-methoxy-4-methyl-22-oxa-3,6,12,16,19-pentazatricyclo[21.2.2.06,10]heptacosa-1(25),23,26-triene-2,5,11,18-tetrone

C29H34F2N6O7 — CID 154822408

About (4S,10R)-16-(3,5-difluoropyridine-2-carbonyl)-24-methoxy-4-methyl-22-oxa-3,6,12,16,19-pentazatricyclo[21.2.2.06,10]heptacosa-1(25),23,26-triene-2,5,11,18-tetrone

(4S,10R)-16-(3,5-difluoropyridine-2-carbonyl)-24-methoxy-4-methyl-22-oxa-3,6,12,16,19-pentazatricyclo[21.2.2.06,10]heptacosa-1(25),23,26-triene-2,5,11,18-tetrone (PubChem CID 154822408) has the molecular formula C29H34F2N6O7 and a molecular weight of 616.62 g/mol. Its IUPAC name is (4S,10R)-16-(3,5-difluoropyridine-2-carbonyl)-24-methoxy-4-methyl-22-oxa-3,6,12,16,19-pentazatricyclo[21.2.2.06,10]heptacosa-1(25),23,26-triene-2,5,11,18-tetrone.

Molecular Properties

• Compound Name: (4S,10R)-16-(3,5-difluoropyridine-2-carbonyl)-24-methoxy-4-methyl-22-oxa-3,6,12,16,19-pentazatricyclo[21.2.2.06,10]heptacosa-1(25),23,26-triene-2,5,11,18-tetrone
• PubChem CID: 154822408
• Molecular Formula: C29H34F2N6O7
• Molecular Weight: 616.62 g/mol
• Exact Mass: 616.25
• IUPAC Name: (4S,10R)-16-(3,5-difluoropyridine-2-carbonyl)-24-methoxy-4-methyl-22-oxa-3,6,12,16,19-pentazatricyclo[21.2.2.06,10]heptacosa-1(25),23,26-triene-2,5,11,18-tetrone
• SMILES: COc1cc2ccc1OCCNC(=O)CN(C(=O)c1ncc(F)cc1F)CCCNC(=O)[C@H]1CCCN1C(=O)[C@H](C)NC2=O
• InChI: InChI=1S/C29H34F2N6O7/c1-17-28(41)37-11-3-5-21(37)27(40)33-8-4-10-36(29(42)25-20(31)14-19(30)15-34-25)16-24(38)32-9-12-44-22-7-6-18(26(39)35-17)13-23(22)43-2/h6-7,13-15,17,21H,3-5,8-12,16H2,1-2H3,(H,32,38)(H,33,40)(H,35,39)/t17-,21+/m0/s1
• InChIKey: JDHHECIVJZTAQK-LAUBAEHRSA-N
• XLogP: 0.63
• TPSA: 159.27 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 2
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	616.62
LogP ≤ 5	0.63
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (4S,10R)-16-(3,5-difluoropyridine-2-carbonyl)-24-methoxy-4-methyl-22-oxa-3,6,12,16,19-pentazatricyclo[21.2.2.06,10]heptacosa-1(25),23,26-triene-2,5,11,18-tetrone?

The IUPAC name of (4S,10R)-16-(3,5-difluoropyridine-2-carbonyl)-24-methoxy-4-methyl-22-oxa-3,6,12,16,19-pentazatricyclo[21.2.2.06,10]heptacosa-1(25),23,26-triene-2,5,11,18-tetrone (CID 154822408) is (4S,10R)-16-(3,5-difluoropyridine-2-carbonyl)-24-methoxy-4-methyl-22-oxa-3,6,12,16,19-pentazatricyclo[21.2.2.06,10]heptacosa-1(25),23,26-triene-2,5,11,18-tetrone.

What is the SMILES notation for (4S,10R)-16-(3,5-difluoropyridine-2-carbonyl)-24-methoxy-4-methyl-22-oxa-3,6,12,16,19-pentazatricyclo[21.2.2.06,10]heptacosa-1(25),23,26-triene-2,5,11,18-tetrone?

The canonical SMILES for (4S,10R)-16-(3,5-difluoropyridine-2-carbonyl)-24-methoxy-4-methyl-22-oxa-3,6,12,16,19-pentazatricyclo[21.2.2.06,10]heptacosa-1(25),23,26-triene-2,5,11,18-tetrone is COc1cc2ccc1OCCNC(=O)CN(C(=O)c1ncc(F)cc1F)CCCNC(=O)[C@H]1CCCN1C(=O)[C@H](C)NC2=O.

What is the InChIKey of (4S,10R)-16-(3,5-difluoropyridine-2-carbonyl)-24-methoxy-4-methyl-22-oxa-3,6,12,16,19-pentazatricyclo[21.2.2.06,10]heptacosa-1(25),23,26-triene-2,5,11,18-tetrone?

The InChIKey is JDHHECIVJZTAQK-LAUBAEHRSA-N. The full InChI is InChI=1S/C29H34F2N6O7/c1-17-28(41)37-11-3-5-21(37)27(40)33-8-4-10-36(29(42)25-20(31)14-19(30)15-34-25)16-24(38)32-9-12-44-22-7-6-18(26(39)35-17)13-23(22)43-2/h6-7,13-15,17,21H,3-5,8-12,16H2,1-2H3,(H,32,38)(H,33,40)(H,35,39)/t17-,21+/m0/s1.

What are the key properties of (4S,10R)-16-(3,5-difluoropyridine-2-carbonyl)-24-methoxy-4-methyl-22-oxa-3,6,12,16,19-pentazatricyclo[21.2.2.06,10]heptacosa-1(25),23,26-triene-2,5,11,18-tetrone?

(4S,10R)-16-(3,5-difluoropyridine-2-carbonyl)-24-methoxy-4-methyl-22-oxa-3,6,12,16,19-pentazatricyclo[21.2.2.06,10]heptacosa-1(25),23,26-triene-2,5,11,18-tetrone has a molecular weight of 616.62 g/mol, XLogP of 0.63, 2 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (4S,10R)-16-(3,5-difluoropyridine-2-carbonyl)-24-methoxy-4-methyl-22-oxa-3,6,12,16,19-pentazatricyclo[21.2.2.06,10]heptacosa-1(25),23,26-triene-2,5,11,18-tetrone is sourced from PubChem (CID 154822408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).