N-[(3S)-8-[(4-fluorophenyl)methyl]-10-methyl-2-oxo-1,5-dioxecan-3-yl]-3-hydroxy-4-methoxypyridine-2-carboxamide

C23H27FN2O6 — CID 145115057

IUPACN-[(3S)-8-[(4-fluorophenyl)methyl]-10-methyl-2-oxo-1,5-dioxecan-3-yl]-3-hydroxy-4-methoxypyridine-2-carboxamide
SMILESCOc1ccnc(C(=O)N[C@H]2COCCC(Cc3ccc(F)cc3)CC(C)OC2=O)c1O
InChIInChI=1S/C23H27FN2O6/c1-14-11-16(12-15-3-5-17(24)6-4-15)8-10-31-13-18(23(29)32-14)26-22(28)20-21(27)19(30-2)7-9-25-20/h3-7,9,14,16,18,27H,8,10-13H2,1-2H3,(H,26,28)/t14?,16?,18-/m0/s1
InChIKeyZXYWQRHUSFFMDS-PVARCSIZSA-N
MW446.48 g/mol
LogP2.63
Rot. Bonds5

About N-[(3S)-8-[(4-fluorophenyl)methyl]-10-methyl-2-oxo-1,5-dioxecan-3-yl]-3-hydroxy-4-methoxypyridine-2-carboxamide

N-[(3S)-8-[(4-fluorophenyl)methyl]-10-methyl-2-oxo-1,5-dioxecan-3-yl]-3-hydroxy-4-methoxypyridine-2-carboxamide (PubChem CID 145115057) has the molecular formula C23H27FN2O6 and a molecular weight of 446.48 g/mol. Its IUPAC name is N-[(3S)-8-[(4-fluorophenyl)methyl]-10-methyl-2-oxo-1,5-dioxecan-3-yl]-3-hydroxy-4-methoxypyridine-2-carboxamide.

Molecular Properties

Compound NameN-[(3S)-8-[(4-fluorophenyl)methyl]-10-methyl-2-oxo-1,5-dioxecan-3-yl]-3-hydroxy-4-methoxypyridine-2-carboxamide
PubChem CID145115057
Molecular FormulaC23H27FN2O6
Molecular Weight446.48 g/mol
Exact Mass446.19
IUPAC NameN-[(3S)-8-[(4-fluorophenyl)methyl]-10-methyl-2-oxo-1,5-dioxecan-3-yl]-3-hydroxy-4-methoxypyridine-2-carboxamide
SMILESCOc1ccnc(C(=O)N[C@H]2COCCC(Cc3ccc(F)cc3)CC(C)OC2=O)c1O
InChIInChI=1S/C23H27FN2O6/c1-14-11-16(12-15-3-5-17(24)6-4-15)8-10-31-13-18(23(29)32-14)26-22(28)20-21(27)19(30-2)7-9-25-20/h3-7,9,14,16,18,27H,8,10-13H2,1-2H3,(H,26,28)/t14?,16?,18-/m0/s1
InChIKeyZXYWQRHUSFFMDS-PVARCSIZSA-N
XLogP2.63
TPSA106.98 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 ≤ 52.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

N-[(3S,7R,8R,9S)-7-(cyclopropylmethyl)-8-[(4-fluorophenyl)methyl]-9-methyl-2-oxo-1,5-dioxonan-3-yl]-3-hydroxy-4-methoxypyridine-2-carboxamide
CID 118653473
N-[(3S,8R,9S)-8-benzyl-9-methyl-2-oxo-1,5-dioxonan-3-yl]-3-hydroxy-4-methoxypyridine-2-carboxamide
CID 130196633
3-hydroxy-4-methoxy-N-[(3S)-9-methyl-2-oxo-1,5-dioxonan-3-yl]pyridine-2-carboxamide;propan-1-ol
CID 145346550
N-[8-[(4-fluorophenyl)methyl]-9-methyl-2-oxo-7-propoxy-1,5-dioxonan-3-yl]-3-hydroxy-4-methoxypyridine-2-carboxamide
CID 123512707
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
3-hydroxy-4-methoxy-N-[(3S)-9-methyl-2-oxo-1,5-dioxonan-3-yl]pyridine-2-carboxamide;methyl 3-hydroxypropanoate
CID 145346574
3-hydroxy-4-methoxy-N-[(3S,8R,9S)-9-methyl-2-oxo-8-(2-phenylethyl)-1,5-dioxonan-3-yl]pyridine-2-carboxamide
CID 130196636
3-hydroxy-4-methoxy-N-[(3S,8R,9S)-9-methyl-2-oxo-8-propoxy-1,5-dioxonan-3-yl]pyridine-2-carboxamide
CID 130198937
3-hydroxy-4-methoxy-N-[(3S)-9-methyl-7-(3-methylbutyl)-2-oxo-1,5-dioxonan-3-yl]pyridine-2-carboxamide;toluene
CID 144995844
[2-[[(3S)-7-benzyl-9-methyl-2-oxo-1,5-dioxonan-3-yl]carbamoyl]-4-methoxy-3-pyridinyl] acetate
CID 144995870
N-[(3S)-7-[(3Z)-3-ethenylhexa-3,5-dienyl]-9-methyl-2-oxo-1,5-dioxonan-3-yl]-3-hydroxy-4-methoxypyridine-2-carboxamide;(3E)-hexa-1,3,5-trien-3-ol
CID 144822082
1-fluoro-4-methylbenzene;3-hydroxy-4-methoxy-N-[(3S)-9-methyl-2-oxo-7-propoxyoxonan-3-yl]pyridine-2-carboxamide
CID 144877321

Frequently Asked Questions

What is the IUPAC name of N-[(3S)-8-[(4-fluorophenyl)methyl]-10-methyl-2-oxo-1,5-dioxecan-3-yl]-3-hydroxy-4-methoxypyridine-2-carboxamide?
The IUPAC name of N-[(3S)-8-[(4-fluorophenyl)methyl]-10-methyl-2-oxo-1,5-dioxecan-3-yl]-3-hydroxy-4-methoxypyridine-2-carboxamide (CID 145115057) is N-[(3S)-8-[(4-fluorophenyl)methyl]-10-methyl-2-oxo-1,5-dioxecan-3-yl]-3-hydroxy-4-methoxypyridine-2-carboxamide.
What is the SMILES notation for N-[(3S)-8-[(4-fluorophenyl)methyl]-10-methyl-2-oxo-1,5-dioxecan-3-yl]-3-hydroxy-4-methoxypyridine-2-carboxamide?
The canonical SMILES for N-[(3S)-8-[(4-fluorophenyl)methyl]-10-methyl-2-oxo-1,5-dioxecan-3-yl]-3-hydroxy-4-methoxypyridine-2-carboxamide is COc1ccnc(C(=O)N[C@H]2COCCC(Cc3ccc(F)cc3)CC(C)OC2=O)c1O.
What is the InChIKey of N-[(3S)-8-[(4-fluorophenyl)methyl]-10-methyl-2-oxo-1,5-dioxecan-3-yl]-3-hydroxy-4-methoxypyridine-2-carboxamide?
The InChIKey is ZXYWQRHUSFFMDS-PVARCSIZSA-N. The full InChI is InChI=1S/C23H27FN2O6/c1-14-11-16(12-15-3-5-17(24)6-4-15)8-10-31-13-18(23(29)32-14)26-22(28)20-21(27)19(30-2)7-9-25-20/h3-7,9,14,16,18,27H,8,10-13H2,1-2H3,(H,26,28)/t14?,16?,18-/m0/s1.
What are the key properties of N-[(3S)-8-[(4-fluorophenyl)methyl]-10-methyl-2-oxo-1,5-dioxecan-3-yl]-3-hydroxy-4-methoxypyridine-2-carboxamide?
N-[(3S)-8-[(4-fluorophenyl)methyl]-10-methyl-2-oxo-1,5-dioxecan-3-yl]-3-hydroxy-4-methoxypyridine-2-carboxamide has a molecular weight of 446.48 g/mol, XLogP of 2.63, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3S)-8-[(4-fluorophenyl)methyl]-10-methyl-2-oxo-1,5-dioxecan-3-yl]-3-hydroxy-4-methoxypyridine-2-carboxamide is sourced from PubChem (CID 145115057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).