2-hydroxy-N-[(6R,7S,8S,11S,12R)-7-hydroxy-4,6,12-trimethyl-3-(oxetan-2-yl)-2,5,10-trioxo-8-[(2,4,5,6-tetrafluoro-3-pyridinyl)methyl]-1-oxa-4,9-diazacyclododec-11-yl]benzamide

C28H30F4N4O8 — CID 118347243

About 2-hydroxy-N-[(6R,7S,8S,11S,12R)-7-hydroxy-4,6,12-trimethyl-3-(oxetan-2-yl)-2,5,10-trioxo-8-[(2,4,5,6-tetrafluoro-3-pyridinyl)methyl]-1-oxa-4,9-diazacyclododec-11-yl]benzamide

2-hydroxy-N-[(6R,7S,8S,11S,12R)-7-hydroxy-4,6,12-trimethyl-3-(oxetan-2-yl)-2,5,10-trioxo-8-[(2,4,5,6-tetrafluoro-3-pyridinyl)methyl]-1-oxa-4,9-diazacyclododec-11-yl]benzamide (PubChem CID 118347243) has the molecular formula C28H30F4N4O8 and a molecular weight of 626.56 g/mol. Its IUPAC name is 2-hydroxy-N-[(6R,7S,8S,11S,12R)-7-hydroxy-4,6,12-trimethyl-3-(oxetan-2-yl)-2,5,10-trioxo-8-[(2,4,5,6-tetrafluoro-3-pyridinyl)methyl]-1-oxa-4,9-diazacyclododec-11-yl]benzamide.

Molecular Properties

• Compound Name: 2-hydroxy-N-[(6R,7S,8S,11S,12R)-7-hydroxy-4,6,12-trimethyl-3-(oxetan-2-yl)-2,5,10-trioxo-8-[(2,4,5,6-tetrafluoro-3-pyridinyl)methyl]-1-oxa-4,9-diazacyclododec-11-yl]benzamide
• PubChem CID: 118347243
• Molecular Formula: C28H30F4N4O8
• Molecular Weight: 626.56 g/mol
• Exact Mass: 626.20
• IUPAC Name: 2-hydroxy-N-[(6R,7S,8S,11S,12R)-7-hydroxy-4,6,12-trimethyl-3-(oxetan-2-yl)-2,5,10-trioxo-8-[(2,4,5,6-tetrafluoro-3-pyridinyl)methyl]-1-oxa-4,9-diazacyclododec-11-yl]benzamide
• SMILES: C[C@H]1OC(=O)C(C2CCO2)N(C)C(=O)[C@H](C)[C@H](O)[C@H](Cc2c(F)nc(F)c(F)c2F)NC(=O)[C@H]1NC(=O)c1ccccc1O
• InChI: InChI=1S/C28H30F4N4O8/c1-11-22(38)15(10-14-18(29)19(30)24(32)35-23(14)31)33-26(40)20(34-25(39)13-6-4-5-7-16(13)37)12(2)44-28(42)21(17-8-9-43-17)36(3)27(11)41/h4-7,11-12,15,17,20-22,37-38H,8-10H2,1-3H3,(H,33,40)(H,34,39)/t11-,12-,15+,17?,20+,21?,22+/m1/s1
• InChIKey: NAWFQFFAVVFIPM-LXLLGZQPSA-N
• XLogP: 0.73
• TPSA: 167.39 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 5
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	626.56
LogP ≤ 5	0.73
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-hydroxy-N-[(6R,7S,8S,11S,12R)-7-hydroxy-4,6,12-trimethyl-3-(oxetan-2-yl)-2,5,10-trioxo-8-[(2,4,5,6-tetrafluoro-3-pyridinyl)methyl]-1-oxa-4,9-diazacyclododec-11-yl]benzamide?

The IUPAC name of 2-hydroxy-N-[(6R,7S,8S,11S,12R)-7-hydroxy-4,6,12-trimethyl-3-(oxetan-2-yl)-2,5,10-trioxo-8-[(2,4,5,6-tetrafluoro-3-pyridinyl)methyl]-1-oxa-4,9-diazacyclododec-11-yl]benzamide (CID 118347243) is 2-hydroxy-N-[(6R,7S,8S,11S,12R)-7-hydroxy-4,6,12-trimethyl-3-(oxetan-2-yl)-2,5,10-trioxo-8-[(2,4,5,6-tetrafluoro-3-pyridinyl)methyl]-1-oxa-4,9-diazacyclododec-11-yl]benzamide.

What is the SMILES notation for 2-hydroxy-N-[(6R,7S,8S,11S,12R)-7-hydroxy-4,6,12-trimethyl-3-(oxetan-2-yl)-2,5,10-trioxo-8-[(2,4,5,6-tetrafluoro-3-pyridinyl)methyl]-1-oxa-4,9-diazacyclododec-11-yl]benzamide?

The canonical SMILES for 2-hydroxy-N-[(6R,7S,8S,11S,12R)-7-hydroxy-4,6,12-trimethyl-3-(oxetan-2-yl)-2,5,10-trioxo-8-[(2,4,5,6-tetrafluoro-3-pyridinyl)methyl]-1-oxa-4,9-diazacyclododec-11-yl]benzamide is C[C@H]1OC(=O)C(C2CCO2)N(C)C(=O)[C@H](C)[C@H](O)[C@H](Cc2c(F)nc(F)c(F)c2F)NC(=O)[C@H]1NC(=O)c1ccccc1O.

What is the InChIKey of 2-hydroxy-N-[(6R,7S,8S,11S,12R)-7-hydroxy-4,6,12-trimethyl-3-(oxetan-2-yl)-2,5,10-trioxo-8-[(2,4,5,6-tetrafluoro-3-pyridinyl)methyl]-1-oxa-4,9-diazacyclododec-11-yl]benzamide?

The InChIKey is NAWFQFFAVVFIPM-LXLLGZQPSA-N. The full InChI is InChI=1S/C28H30F4N4O8/c1-11-22(38)15(10-14-18(29)19(30)24(32)35-23(14)31)33-26(40)20(34-25(39)13-6-4-5-7-16(13)37)12(2)44-28(42)21(17-8-9-43-17)36(3)27(11)41/h4-7,11-12,15,17,20-22,37-38H,8-10H2,1-3H3,(H,33,40)(H,34,39)/t11-,12-,15+,17?,20+,21?,22+/m1/s1.

What are the key properties of 2-hydroxy-N-[(6R,7S,8S,11S,12R)-7-hydroxy-4,6,12-trimethyl-3-(oxetan-2-yl)-2,5,10-trioxo-8-[(2,4,5,6-tetrafluoro-3-pyridinyl)methyl]-1-oxa-4,9-diazacyclododec-11-yl]benzamide?

2-hydroxy-N-[(6R,7S,8S,11S,12R)-7-hydroxy-4,6,12-trimethyl-3-(oxetan-2-yl)-2,5,10-trioxo-8-[(2,4,5,6-tetrafluoro-3-pyridinyl)methyl]-1-oxa-4,9-diazacyclododec-11-yl]benzamide has a molecular weight of 626.56 g/mol, XLogP of 0.73, 5 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-hydroxy-N-[(6R,7S,8S,11S,12R)-7-hydroxy-4,6,12-trimethyl-3-(oxetan-2-yl)-2,5,10-trioxo-8-[(2,4,5,6-tetrafluoro-3-pyridinyl)methyl]-1-oxa-4,9-diazacyclododec-11-yl]benzamide is sourced from PubChem (CID 118347243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).