N-[(5S,5aS,8aR,9R)-9-(4-hydroxy-3,5-dimethoxyphenyl)-8-oxo-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[5,6-f][1,3]benzodioxol-5-yl]-5-fluoropyridine-3-carboxamide

C27H23FN2O8 — CID 144849759

IUPACN-[(5S,5aS,8aR,9R)-9-(4-hydroxy-3,5-dimethoxyphenyl)-8-oxo-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[5,6-f][1,3]benzodioxol-5-yl]-5-fluoropyridine-3-carboxamide
SMILESCOc1cc([C@@H]2c3cc4c(cc3[C@@H](NC(=O)c3cncc(F)c3)[C@H]3COC(=O)[C@H]23)OCO4)cc(OC)c1O
InChIInChI=1S/C27H23FN2O8/c1-34-20-4-12(5-21(35-2)25(20)31)22-15-6-18-19(38-11-37-18)7-16(15)24(17-10-36-27(33)23(17)22)30-26(32)13-3-14(28)9-29-8-13/h3-9,17,22-24,31H,10-11H2,1-2H3,(H,30,32)/t17-,22+,23-,24+/m0/s1
InChIKeyJUIPYTSIXPDJSL-QQJYNPJZSA-N
MW522.49 g/mol
LogP3.08
Rot. Bonds5

About N-[(5S,5aS,8aR,9R)-9-(4-hydroxy-3,5-dimethoxyphenyl)-8-oxo-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[5,6-f][1,3]benzodioxol-5-yl]-5-fluoropyridine-3-carboxamide

N-[(5S,5aS,8aR,9R)-9-(4-hydroxy-3,5-dimethoxyphenyl)-8-oxo-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[5,6-f][1,3]benzodioxol-5-yl]-5-fluoropyridine-3-carboxamide (PubChem CID 144849759) has the molecular formula C27H23FN2O8 and a molecular weight of 522.49 g/mol. Its IUPAC name is N-[(5S,5aS,8aR,9R)-9-(4-hydroxy-3,5-dimethoxyphenyl)-8-oxo-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[5,6-f][1,3]benzodioxol-5-yl]-5-fluoropyridine-3-carboxamide.

Molecular Properties

Compound NameN-[(5S,5aS,8aR,9R)-9-(4-hydroxy-3,5-dimethoxyphenyl)-8-oxo-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[5,6-f][1,3]benzodioxol-5-yl]-5-fluoropyridine-3-carboxamide
PubChem CID144849759
Molecular FormulaC27H23FN2O8
Molecular Weight522.49 g/mol
Exact Mass522.14
IUPAC NameN-[(5S,5aS,8aR,9R)-9-(4-hydroxy-3,5-dimethoxyphenyl)-8-oxo-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[5,6-f][1,3]benzodioxol-5-yl]-5-fluoropyridine-3-carboxamide
SMILESCOc1cc([C@@H]2c3cc4c(cc3[C@@H](NC(=O)c3cncc(F)c3)[C@H]3COC(=O)[C@H]23)OCO4)cc(OC)c1O
InChIInChI=1S/C27H23FN2O8/c1-34-20-4-12(5-21(35-2)25(20)31)22-15-6-18-19(38-11-37-18)7-16(15)24(17-10-36-27(33)23(17)22)30-26(32)13-3-14(28)9-29-8-13/h3-9,17,22-24,31H,10-11H2,1-2H3,(H,30,32)/t17-,22+,23-,24+/m0/s1
InChIKeyJUIPYTSIXPDJSL-QQJYNPJZSA-N
XLogP3.08
TPSA125.44 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500522.49
LogP ≤ 53.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze N-[(5S,5aS,8aR,9R)-9-(4-hydroxy-3,5-dimethoxyphenyl)-8-oxo-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[5,6-f][1,3]benzodioxol-5-yl]-5-fluoropyridine-3-carboxamide with MolForge

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Related Compounds

N-[(5S,5aS,8aR,9R)-9-(4-hydroxy-3,5-dimethoxyphenyl)-8-oxo-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[5,6-f][1,3]benzodioxol-5-yl]acetamide
CID 10433409
N-[(5S,5aS,8aR,9R)-9-(4-hydroxy-3,5-dimethoxyphenyl)-8-oxo-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[5,6-f][1,3]benzodioxol-5-yl]-3-bromo-2,4-dihydroxybenzamide
CID 71626166
(5S,5aS,8aR,9R)-9-(4-hydroxy-3,5-dimethoxyphenyl)-5-(propan-2-ylamino)-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[6,5-f][1,3]benzodioxol-8-one
CID 10003420
(5S,5aS,8aR,9R)-5-(3-fluoroanilino)-9-(4-hydroxy-3,5-dimethoxyphenyl)-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[5,6-f][1,3]benzodioxol-8-one
CID 14585868
(5R,5aS,8aR,9R)-9-(4-hydroxy-3,5-dimethoxyphenyl)-5-(2-hydroxyethylamino)-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[6,5-f][1,3]benzodioxol-8-one
CID 14768893
(5S,5aS,8aR,9R)-5-(dimethylsulfamoylamino)-9-(4-hydroxy-3,5-dimethoxyphenyl)-8-oxo-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[5,6-f][1,3]benzodioxole
CID 11752503
N-[(5S,5aS,8aR)-9-(4-hydroxy-3,5-dimethoxyphenyl)-8-oxo-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[5,6-f][1,3]benzodioxol-5-yl]-5-aminopentanamide
CID 58349530
5-[2-(dimethylamino)ethylamino]-9-(4-hydroxy-3,5-dimethoxyphenyl)-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[6,5-f][1,3]benzodioxol-8-one
CID 3523784
(5S,5aS,8aR,9S)-5-(4-aminoanilino)-9-(4-hydroxy-3,5-dimethoxyphenyl)-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[5,6-f][1,3]benzodioxol-8-one
CID 6336365
N-[[(5S,5aS,8aR,9R)-9-(4-hydroxy-3,5-dimethoxyphenyl)-8-oxo-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[5,6-f][1,3]benzodioxol-5-yl]carbamothioyl]-3-chlorobenzamide
CID 51357639
(5S,5aS,8aR,9R)-5-[2-(dimethylamino)ethylamino]-9-(4-hydroxy-3,5-dimethoxyphenyl)-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[6,5-f][1,3]benzodioxol-8-one;dihydrochloride
CID 45264066
4-[[(5S,5aS,8aR,9R)-8-oxo-9-(3,4,5-trimethoxyphenyl)-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[5,6-f][1,3]benzodioxol-5-yl]carbamoyl]-N-hydroxybenzeneamine oxide
CID 163155390

Frequently Asked Questions

What is the IUPAC name of N-[(5S,5aS,8aR,9R)-9-(4-hydroxy-3,5-dimethoxyphenyl)-8-oxo-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[5,6-f][1,3]benzodioxol-5-yl]-5-fluoropyridine-3-carboxamide?
The IUPAC name of N-[(5S,5aS,8aR,9R)-9-(4-hydroxy-3,5-dimethoxyphenyl)-8-oxo-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[5,6-f][1,3]benzodioxol-5-yl]-5-fluoropyridine-3-carboxamide (CID 144849759) is N-[(5S,5aS,8aR,9R)-9-(4-hydroxy-3,5-dimethoxyphenyl)-8-oxo-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[5,6-f][1,3]benzodioxol-5-yl]-5-fluoropyridine-3-carboxamide.
What is the SMILES notation for N-[(5S,5aS,8aR,9R)-9-(4-hydroxy-3,5-dimethoxyphenyl)-8-oxo-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[5,6-f][1,3]benzodioxol-5-yl]-5-fluoropyridine-3-carboxamide?
The canonical SMILES for N-[(5S,5aS,8aR,9R)-9-(4-hydroxy-3,5-dimethoxyphenyl)-8-oxo-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[5,6-f][1,3]benzodioxol-5-yl]-5-fluoropyridine-3-carboxamide is COc1cc([C@@H]2c3cc4c(cc3[C@@H](NC(=O)c3cncc(F)c3)[C@H]3COC(=O)[C@H]23)OCO4)cc(OC)c1O.
What is the InChIKey of N-[(5S,5aS,8aR,9R)-9-(4-hydroxy-3,5-dimethoxyphenyl)-8-oxo-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[5,6-f][1,3]benzodioxol-5-yl]-5-fluoropyridine-3-carboxamide?
The InChIKey is JUIPYTSIXPDJSL-QQJYNPJZSA-N. The full InChI is InChI=1S/C27H23FN2O8/c1-34-20-4-12(5-21(35-2)25(20)31)22-15-6-18-19(38-11-37-18)7-16(15)24(17-10-36-27(33)23(17)22)30-26(32)13-3-14(28)9-29-8-13/h3-9,17,22-24,31H,10-11H2,1-2H3,(H,30,32)/t17-,22+,23-,24+/m0/s1.
What are the key properties of N-[(5S,5aS,8aR,9R)-9-(4-hydroxy-3,5-dimethoxyphenyl)-8-oxo-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[5,6-f][1,3]benzodioxol-5-yl]-5-fluoropyridine-3-carboxamide?
N-[(5S,5aS,8aR,9R)-9-(4-hydroxy-3,5-dimethoxyphenyl)-8-oxo-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[5,6-f][1,3]benzodioxol-5-yl]-5-fluoropyridine-3-carboxamide has a molecular weight of 522.49 g/mol, XLogP of 3.08, 5 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(5S,5aS,8aR,9R)-9-(4-hydroxy-3,5-dimethoxyphenyl)-8-oxo-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[5,6-f][1,3]benzodioxol-5-yl]-5-fluoropyridine-3-carboxamide is sourced from PubChem (CID 144849759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).