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

C26H27F4N5O8 — CID 73427068

IUPAC3-hydroxy-N-[(6R,7S,8S,11S,12R)-7-hydroxy-6,12-dimethyl-3-(oxetan-2-yl)-2,5,10-trioxo-8-[(2,4,5,6-tetrafluoro-3-pyridinyl)methyl]-1-oxa-4,9-diazacyclododec-11-yl]pyridine-2-carboxamide
SMILESC[C@H]1OC(=O)C(C2CCO2)NC(=O)[C@H](C)[C@H](O)[C@H](Cc2c(F)nc(F)c(F)c2F)NC(=O)[C@H]1NC(=O)c1ncccc1O
InChIInChI=1S/C26H27F4N5O8/c1-9-20(37)12(8-11-15(27)16(28)22(30)35-21(11)29)32-24(39)17(33-25(40)18-13(36)4-3-6-31-18)10(2)43-26(41)19(34-23(9)38)14-5-7-42-14/h3-4,6,9-10,12,14,17,19-20,36-37H,5,7-8H2,1-2H3,(H,32,39)(H,33,40)(H,34,38)/t9-,10-,12+,14?,17+,19?,20+/m1/s1
InChIKeyOJZVJCCGISXYJF-MHAPXZLMSA-N
MW613.52 g/mol
LogP-0.22
Rot. Bonds5

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

3-hydroxy-N-[(6R,7S,8S,11S,12R)-7-hydroxy-6,12-dimethyl-3-(oxetan-2-yl)-2,5,10-trioxo-8-[(2,4,5,6-tetrafluoro-3-pyridinyl)methyl]-1-oxa-4,9-diazacyclododec-11-yl]pyridine-2-carboxamide (PubChem CID 73427068) has the molecular formula C26H27F4N5O8 and a molecular weight of 613.52 g/mol. Its IUPAC name is 3-hydroxy-N-[(6R,7S,8S,11S,12R)-7-hydroxy-6,12-dimethyl-3-(oxetan-2-yl)-2,5,10-trioxo-8-[(2,4,5,6-tetrafluoro-3-pyridinyl)methyl]-1-oxa-4,9-diazacyclododec-11-yl]pyridine-2-carboxamide.

Molecular Properties

Compound Name3-hydroxy-N-[(6R,7S,8S,11S,12R)-7-hydroxy-6,12-dimethyl-3-(oxetan-2-yl)-2,5,10-trioxo-8-[(2,4,5,6-tetrafluoro-3-pyridinyl)methyl]-1-oxa-4,9-diazacyclododec-11-yl]pyridine-2-carboxamide
PubChem CID73427068
Molecular FormulaC26H27F4N5O8
Molecular Weight613.52 g/mol
Exact Mass613.18
IUPAC Name3-hydroxy-N-[(6R,7S,8S,11S,12R)-7-hydroxy-6,12-dimethyl-3-(oxetan-2-yl)-2,5,10-trioxo-8-[(2,4,5,6-tetrafluoro-3-pyridinyl)methyl]-1-oxa-4,9-diazacyclododec-11-yl]pyridine-2-carboxamide
SMILESC[C@H]1OC(=O)C(C2CCO2)NC(=O)[C@H](C)[C@H](O)[C@H](Cc2c(F)nc(F)c(F)c2F)NC(=O)[C@H]1NC(=O)c1ncccc1O
InChIInChI=1S/C26H27F4N5O8/c1-9-20(37)12(8-11-15(27)16(28)22(30)35-21(11)29)32-24(39)17(33-25(40)18-13(36)4-3-6-31-18)10(2)43-26(41)19(34-23(9)38)14-5-7-42-14/h3-4,6,9-10,12,14,17,19-20,36-37H,5,7-8H2,1-2H3,(H,32,39)(H,33,40)(H,34,38)/t9-,10-,12+,14?,17+,19?,20+/m1/s1
InChIKeyOJZVJCCGISXYJF-MHAPXZLMSA-N
XLogP-0.22
TPSA189.07 Ų
H-Bond Donors5
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500613.52
LogP ≤ 5-0.22
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze 3-hydroxy-N-[(6R,7S,8S,11S,12R)-7-hydroxy-6,12-dimethyl-3-(oxetan-2-yl)-2,5,10-trioxo-8-[(2,4,5,6-tetrafluoro-3-pyridinyl)methyl]-1-oxa-4,9-diazacyclododec-11-yl]pyridine-2-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-hydroxy-N-[(6R,7S,8S,11S,12R)-7-hydroxy-6,12-dimethyl-3-(oxetan-2-yl)-2,5,10-trioxo-8-[(2,4,5,6-tetrafluoro-3-pyridinyl)methyl]-1-oxa-4,9-diazacyclododec-11-yl]pyridine-2-carboxamide?
The IUPAC name of 3-hydroxy-N-[(6R,7S,8S,11S,12R)-7-hydroxy-6,12-dimethyl-3-(oxetan-2-yl)-2,5,10-trioxo-8-[(2,4,5,6-tetrafluoro-3-pyridinyl)methyl]-1-oxa-4,9-diazacyclododec-11-yl]pyridine-2-carboxamide (CID 73427068) is 3-hydroxy-N-[(6R,7S,8S,11S,12R)-7-hydroxy-6,12-dimethyl-3-(oxetan-2-yl)-2,5,10-trioxo-8-[(2,4,5,6-tetrafluoro-3-pyridinyl)methyl]-1-oxa-4,9-diazacyclododec-11-yl]pyridine-2-carboxamide.
What is the SMILES notation for 3-hydroxy-N-[(6R,7S,8S,11S,12R)-7-hydroxy-6,12-dimethyl-3-(oxetan-2-yl)-2,5,10-trioxo-8-[(2,4,5,6-tetrafluoro-3-pyridinyl)methyl]-1-oxa-4,9-diazacyclododec-11-yl]pyridine-2-carboxamide?
The canonical SMILES for 3-hydroxy-N-[(6R,7S,8S,11S,12R)-7-hydroxy-6,12-dimethyl-3-(oxetan-2-yl)-2,5,10-trioxo-8-[(2,4,5,6-tetrafluoro-3-pyridinyl)methyl]-1-oxa-4,9-diazacyclododec-11-yl]pyridine-2-carboxamide is C[C@H]1OC(=O)C(C2CCO2)NC(=O)[C@H](C)[C@H](O)[C@H](Cc2c(F)nc(F)c(F)c2F)NC(=O)[C@H]1NC(=O)c1ncccc1O.
What is the InChIKey of 3-hydroxy-N-[(6R,7S,8S,11S,12R)-7-hydroxy-6,12-dimethyl-3-(oxetan-2-yl)-2,5,10-trioxo-8-[(2,4,5,6-tetrafluoro-3-pyridinyl)methyl]-1-oxa-4,9-diazacyclododec-11-yl]pyridine-2-carboxamide?
The InChIKey is OJZVJCCGISXYJF-MHAPXZLMSA-N. The full InChI is InChI=1S/C26H27F4N5O8/c1-9-20(37)12(8-11-15(27)16(28)22(30)35-21(11)29)32-24(39)17(33-25(40)18-13(36)4-3-6-31-18)10(2)43-26(41)19(34-23(9)38)14-5-7-42-14/h3-4,6,9-10,12,14,17,19-20,36-37H,5,7-8H2,1-2H3,(H,32,39)(H,33,40)(H,34,38)/t9-,10-,12+,14?,17+,19?,20+/m1/s1.
What are the key properties of 3-hydroxy-N-[(6R,7S,8S,11S,12R)-7-hydroxy-6,12-dimethyl-3-(oxetan-2-yl)-2,5,10-trioxo-8-[(2,4,5,6-tetrafluoro-3-pyridinyl)methyl]-1-oxa-4,9-diazacyclododec-11-yl]pyridine-2-carboxamide?
3-hydroxy-N-[(6R,7S,8S,11S,12R)-7-hydroxy-6,12-dimethyl-3-(oxetan-2-yl)-2,5,10-trioxo-8-[(2,4,5,6-tetrafluoro-3-pyridinyl)methyl]-1-oxa-4,9-diazacyclododec-11-yl]pyridine-2-carboxamide has a molecular weight of 613.52 g/mol, XLogP of -0.22, 5 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hydroxy-N-[(6R,7S,8S,11S,12R)-7-hydroxy-6,12-dimethyl-3-(oxetan-2-yl)-2,5,10-trioxo-8-[(2,4,5,6-tetrafluoro-3-pyridinyl)methyl]-1-oxa-4,9-diazacyclododec-11-yl]pyridine-2-carboxamide is sourced from PubChem (CID 73427068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).