N-[(3S,4R,9S)-4-(4-fluorophenoxy)-3-methyl-2,11-dioxabicyclo[8.1.0]undecan-9-yl]-3-hydroxy-4-methoxypyridine-2-carboxamide

C23H27FN2O6 — CID 145346527

IUPACN-[(3S,4R,9S)-4-(4-fluorophenoxy)-3-methyl-2,11-dioxabicyclo[8.1.0]undecan-9-yl]-3-hydroxy-4-methoxypyridine-2-carboxamide
SMILESCOc1ccnc(C(=O)N[C@H]2CCCC[C@@H](Oc3ccc(F)cc3)[C@H](C)OC3OC32)c1O
InChIInChI=1S/C23H27FN2O6/c1-13-17(31-15-9-7-14(24)8-10-15)6-4-3-5-16(21-23(30-13)32-21)26-22(28)19-20(27)18(29-2)11-12-25-19/h7-13,16-17,21,23,27H,3-6H2,1-2H3,(H,26,28)/t13-,16-,17+,21?,23?/m0/s1
InChIKeyJNQNDDRTZYFHCL-YEQUODFDSA-N
MW446.48 g/mol
LogP3.18
Rot. Bonds5

About N-[(3S,4R,9S)-4-(4-fluorophenoxy)-3-methyl-2,11-dioxabicyclo[8.1.0]undecan-9-yl]-3-hydroxy-4-methoxypyridine-2-carboxamide

N-[(3S,4R,9S)-4-(4-fluorophenoxy)-3-methyl-2,11-dioxabicyclo[8.1.0]undecan-9-yl]-3-hydroxy-4-methoxypyridine-2-carboxamide (PubChem CID 145346527) has the molecular formula C23H27FN2O6 and a molecular weight of 446.48 g/mol. Its IUPAC name is N-[(3S,4R,9S)-4-(4-fluorophenoxy)-3-methyl-2,11-dioxabicyclo[8.1.0]undecan-9-yl]-3-hydroxy-4-methoxypyridine-2-carboxamide.

Molecular Properties

Compound NameN-[(3S,4R,9S)-4-(4-fluorophenoxy)-3-methyl-2,11-dioxabicyclo[8.1.0]undecan-9-yl]-3-hydroxy-4-methoxypyridine-2-carboxamide
PubChem CID145346527
Molecular FormulaC23H27FN2O6
Molecular Weight446.48 g/mol
Exact Mass446.19
IUPAC NameN-[(3S,4R,9S)-4-(4-fluorophenoxy)-3-methyl-2,11-dioxabicyclo[8.1.0]undecan-9-yl]-3-hydroxy-4-methoxypyridine-2-carboxamide
SMILESCOc1ccnc(C(=O)N[C@H]2CCCC[C@@H](Oc3ccc(F)cc3)[C@H](C)OC3OC32)c1O
InChIInChI=1S/C23H27FN2O6/c1-13-17(31-15-9-7-14(24)8-10-15)6-4-3-5-16(21-23(30-13)32-21)26-22(28)19-20(27)18(29-2)11-12-25-19/h7-13,16-17,21,23,27H,3-6H2,1-2H3,(H,26,28)/t13-,16-,17+,21?,23?/m0/s1
InChIKeyJNQNDDRTZYFHCL-YEQUODFDSA-N
XLogP3.18
TPSA102.44 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.48
LogP ≤ 53.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Related Compounds

N-[(3S,8R,9S)-8-(4-fluorophenoxy)-9-methyl-2-oxooxonan-3-yl]-3-hydroxy-4-methoxypyridine-2-carboxamide
CID 130205259
N-cyclohexyl-3-hydroxy-4-methoxypyridine-2-carboxamide
CID 21088897
3-hydroxy-N-[(3S,7R,8R,9S)-2-hydroxy-9-methyl-8-phenoxy-7-(2-phenoxyethyl)oxonan-3-yl]-4-methoxypyridine-2-carboxamide
CID 129059115
N-cyclobutyl-3-hydroxy-4-methoxypyridine-2-carboxamide
CID 21088893
[8-[(3-hydroxy-4-methoxypyridine-2-carbonyl)amino]-2-methyl-9-oxo-4-phenoxyoxonan-3-yl] cyclopentanecarboxylate
CID 123778152
3-hydroxy-4-methoxy-N-(2-phenylcyclopropyl)pyridine-2-carboxamide
CID 142649107
[8-[(3-acetyloxy-4-methoxypyridine-2-carbonyl)amino]-9-hydroxy-2-methyl-4-phenoxyoxonan-3-yl] cyclopentanecarboxylate
CID 123391699
3-hydroxy-4-methoxy-N-[9-methyl-7-(2-methylpropoxy)-2-oxo-8-phenoxyoxonan-3-yl]pyridine-2-carboxamide
CID 123654158
[2-[[8-(4-fluorophenoxy)-9-methyl-2-oxo-7-propoxyoxonan-3-yl]carbamoyl]-4-methoxy-3-pyridinyl]oxymethyl 2-[2-[[7-(4-fluorophenoxy)-9-methyl-2-oxo-8-propoxyoxonan-3-yl]carbamoyl]-3-hydroxy-4-methoxypyridin-1-ium-1-yl]acetate
CID 123595125
3-hydroxy-4-methoxy-N-(5-methyloxolan-3-yl)pyridine-2-carboxamide
CID 18681928
N-[(3S,7S,8R,9S)-7-[(4-fluorophenyl)methyl]-2-hydroxy-9-methyl-8-(4,4,4-trifluorobutoxy)-1,5-dioxonan-3-yl]-3-hydroxy-4-methoxypyridine-2-carboxamide
CID 163609954
N-[(2R,3S,4S,7S)-2-ethyl-3-[(4-fluorophenyl)methyl]-4-methyl-6-oxo-1,5-dioxonan-7-yl]-3-hydroxy-4-methoxypyridine-2-carboxamide
CID 118652450

Frequently Asked Questions

What is the IUPAC name of N-[(3S,4R,9S)-4-(4-fluorophenoxy)-3-methyl-2,11-dioxabicyclo[8.1.0]undecan-9-yl]-3-hydroxy-4-methoxypyridine-2-carboxamide?
The IUPAC name of N-[(3S,4R,9S)-4-(4-fluorophenoxy)-3-methyl-2,11-dioxabicyclo[8.1.0]undecan-9-yl]-3-hydroxy-4-methoxypyridine-2-carboxamide (CID 145346527) is N-[(3S,4R,9S)-4-(4-fluorophenoxy)-3-methyl-2,11-dioxabicyclo[8.1.0]undecan-9-yl]-3-hydroxy-4-methoxypyridine-2-carboxamide.
What is the SMILES notation for N-[(3S,4R,9S)-4-(4-fluorophenoxy)-3-methyl-2,11-dioxabicyclo[8.1.0]undecan-9-yl]-3-hydroxy-4-methoxypyridine-2-carboxamide?
The canonical SMILES for N-[(3S,4R,9S)-4-(4-fluorophenoxy)-3-methyl-2,11-dioxabicyclo[8.1.0]undecan-9-yl]-3-hydroxy-4-methoxypyridine-2-carboxamide is COc1ccnc(C(=O)N[C@H]2CCCC[C@@H](Oc3ccc(F)cc3)[C@H](C)OC3OC32)c1O.
What is the InChIKey of N-[(3S,4R,9S)-4-(4-fluorophenoxy)-3-methyl-2,11-dioxabicyclo[8.1.0]undecan-9-yl]-3-hydroxy-4-methoxypyridine-2-carboxamide?
The InChIKey is JNQNDDRTZYFHCL-YEQUODFDSA-N. The full InChI is InChI=1S/C23H27FN2O6/c1-13-17(31-15-9-7-14(24)8-10-15)6-4-3-5-16(21-23(30-13)32-21)26-22(28)19-20(27)18(29-2)11-12-25-19/h7-13,16-17,21,23,27H,3-6H2,1-2H3,(H,26,28)/t13-,16-,17+,21?,23?/m0/s1.
What are the key properties of N-[(3S,4R,9S)-4-(4-fluorophenoxy)-3-methyl-2,11-dioxabicyclo[8.1.0]undecan-9-yl]-3-hydroxy-4-methoxypyridine-2-carboxamide?
N-[(3S,4R,9S)-4-(4-fluorophenoxy)-3-methyl-2,11-dioxabicyclo[8.1.0]undecan-9-yl]-3-hydroxy-4-methoxypyridine-2-carboxamide has a molecular weight of 446.48 g/mol, XLogP of 3.18, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3S,4R,9S)-4-(4-fluorophenoxy)-3-methyl-2,11-dioxabicyclo[8.1.0]undecan-9-yl]-3-hydroxy-4-methoxypyridine-2-carboxamide is sourced from PubChem (CID 145346527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).