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

C28H31F3N4O8 — CID 123168575

IUPAC2-hydroxy-N-[10-hydroxy-5,11-dimethyl-2-(oxetan-3-yl)-3,7,12-trioxo-9-[(4,5,6-trifluoro-2-methyl-3-pyridinyl)methyl]-1-oxa-4,8-diazacyclododec-6-yl]benzamide
SMILESCc1nc(F)c(F)c(F)c1CC1NC(=O)C(NC(=O)c2ccccc2O)C(C)NC(=O)C(C2COC2)OC(=O)C(C)C1O
InChIInChI=1S/C28H31F3N4O8/c1-11-22(37)17(8-16-12(2)32-24(31)20(30)19(16)29)34-26(39)21(35-25(38)15-6-4-5-7-18(15)36)13(3)33-27(40)23(43-28(11)41)14-9-42-10-14/h4-7,11,13-14,17,21-23,36-37H,8-10H2,1-3H3,(H,33,40)(H,34,39)(H,35,38)
InChIKeyIAUBASNJOOQJLL-UHFFFAOYSA-N
MW608.57 g/mol
LogP0.41
Rot. Bonds5

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

2-hydroxy-N-[10-hydroxy-5,11-dimethyl-2-(oxetan-3-yl)-3,7,12-trioxo-9-[(4,5,6-trifluoro-2-methyl-3-pyridinyl)methyl]-1-oxa-4,8-diazacyclododec-6-yl]benzamide (PubChem CID 123168575) has the molecular formula C28H31F3N4O8 and a molecular weight of 608.57 g/mol. Its IUPAC name is 2-hydroxy-N-[10-hydroxy-5,11-dimethyl-2-(oxetan-3-yl)-3,7,12-trioxo-9-[(4,5,6-trifluoro-2-methyl-3-pyridinyl)methyl]-1-oxa-4,8-diazacyclododec-6-yl]benzamide.

Molecular Properties

Compound Name2-hydroxy-N-[10-hydroxy-5,11-dimethyl-2-(oxetan-3-yl)-3,7,12-trioxo-9-[(4,5,6-trifluoro-2-methyl-3-pyridinyl)methyl]-1-oxa-4,8-diazacyclododec-6-yl]benzamide
PubChem CID123168575
Molecular FormulaC28H31F3N4O8
Molecular Weight608.57 g/mol
Exact Mass608.21
IUPAC Name2-hydroxy-N-[10-hydroxy-5,11-dimethyl-2-(oxetan-3-yl)-3,7,12-trioxo-9-[(4,5,6-trifluoro-2-methyl-3-pyridinyl)methyl]-1-oxa-4,8-diazacyclododec-6-yl]benzamide
SMILESCc1nc(F)c(F)c(F)c1CC1NC(=O)C(NC(=O)c2ccccc2O)C(C)NC(=O)C(C2COC2)OC(=O)C(C)C1O
InChIInChI=1S/C28H31F3N4O8/c1-11-22(37)17(8-16-12(2)32-24(31)20(30)19(16)29)34-26(39)21(35-25(38)15-6-4-5-7-18(15)36)13(3)33-27(40)23(43-28(11)41)14-9-42-10-14/h4-7,11,13-14,17,21-23,36-37H,8-10H2,1-3H3,(H,33,40)(H,34,39)(H,35,38)
InChIKeyIAUBASNJOOQJLL-UHFFFAOYSA-N
XLogP0.41
TPSA176.18 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500608.57
LogP ≤ 50.41
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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

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Frequently Asked Questions

What is the IUPAC name of 2-hydroxy-N-[10-hydroxy-5,11-dimethyl-2-(oxetan-3-yl)-3,7,12-trioxo-9-[(4,5,6-trifluoro-2-methyl-3-pyridinyl)methyl]-1-oxa-4,8-diazacyclododec-6-yl]benzamide?
The IUPAC name of 2-hydroxy-N-[10-hydroxy-5,11-dimethyl-2-(oxetan-3-yl)-3,7,12-trioxo-9-[(4,5,6-trifluoro-2-methyl-3-pyridinyl)methyl]-1-oxa-4,8-diazacyclododec-6-yl]benzamide (CID 123168575) is 2-hydroxy-N-[10-hydroxy-5,11-dimethyl-2-(oxetan-3-yl)-3,7,12-trioxo-9-[(4,5,6-trifluoro-2-methyl-3-pyridinyl)methyl]-1-oxa-4,8-diazacyclododec-6-yl]benzamide.
What is the SMILES notation for 2-hydroxy-N-[10-hydroxy-5,11-dimethyl-2-(oxetan-3-yl)-3,7,12-trioxo-9-[(4,5,6-trifluoro-2-methyl-3-pyridinyl)methyl]-1-oxa-4,8-diazacyclododec-6-yl]benzamide?
The canonical SMILES for 2-hydroxy-N-[10-hydroxy-5,11-dimethyl-2-(oxetan-3-yl)-3,7,12-trioxo-9-[(4,5,6-trifluoro-2-methyl-3-pyridinyl)methyl]-1-oxa-4,8-diazacyclododec-6-yl]benzamide is Cc1nc(F)c(F)c(F)c1CC1NC(=O)C(NC(=O)c2ccccc2O)C(C)NC(=O)C(C2COC2)OC(=O)C(C)C1O.
What is the InChIKey of 2-hydroxy-N-[10-hydroxy-5,11-dimethyl-2-(oxetan-3-yl)-3,7,12-trioxo-9-[(4,5,6-trifluoro-2-methyl-3-pyridinyl)methyl]-1-oxa-4,8-diazacyclododec-6-yl]benzamide?
The InChIKey is IAUBASNJOOQJLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31F3N4O8/c1-11-22(37)17(8-16-12(2)32-24(31)20(30)19(16)29)34-26(39)21(35-25(38)15-6-4-5-7-18(15)36)13(3)33-27(40)23(43-28(11)41)14-9-42-10-14/h4-7,11,13-14,17,21-23,36-37H,8-10H2,1-3H3,(H,33,40)(H,34,39)(H,35,38).
What are the key properties of 2-hydroxy-N-[10-hydroxy-5,11-dimethyl-2-(oxetan-3-yl)-3,7,12-trioxo-9-[(4,5,6-trifluoro-2-methyl-3-pyridinyl)methyl]-1-oxa-4,8-diazacyclododec-6-yl]benzamide?
2-hydroxy-N-[10-hydroxy-5,11-dimethyl-2-(oxetan-3-yl)-3,7,12-trioxo-9-[(4,5,6-trifluoro-2-methyl-3-pyridinyl)methyl]-1-oxa-4,8-diazacyclododec-6-yl]benzamide has a molecular weight of 608.57 g/mol, XLogP of 0.41, 5 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxy-N-[10-hydroxy-5,11-dimethyl-2-(oxetan-3-yl)-3,7,12-trioxo-9-[(4,5,6-trifluoro-2-methyl-3-pyridinyl)methyl]-1-oxa-4,8-diazacyclododec-6-yl]benzamide is sourced from PubChem (CID 123168575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).