(4aS,5aR,12aS)-2-acetyl-7-(6-fluoro-3-pyridinyl)-10,12a-dihydroxy-9-methyl-4,4a,5,5a,6,11a-hexahydrotetracene-1,3,11,12-tetrone

C26H22FNO7 — CID 123344168

IUPAC(4aS,5aR,12aS)-2-acetyl-7-(6-fluoro-3-pyridinyl)-10,12a-dihydroxy-9-methyl-4,4a,5,5a,6,11a-hexahydrotetracene-1,3,11,12-tetrone
SMILESCC(=O)C1C(=O)C[C@@H]2C[C@@H]3Cc4c(-c5ccc(F)nc5)cc(C)c(O)c4C(=O)C3C(=O)[C@]2(O)C1=O
InChIInChI=1S/C26H22FNO7/c1-10-5-15(12-3-4-18(27)28-9-12)16-7-13-6-14-8-17(30)19(11(2)29)24(33)26(14,35)25(34)20(13)23(32)21(16)22(10)31/h3-5,9,13-14,19-20,31,35H,6-8H2,1-2H3/t13-,14+,19?,20?,26-/m1/s1
InChIKeyIFGZYDHSIXTNNR-SXRIADQPSA-N
MW479.46 g/mol
LogP1.94
Rot. Bonds2

About (4aS,5aR,12aS)-2-acetyl-7-(6-fluoro-3-pyridinyl)-10,12a-dihydroxy-9-methyl-4,4a,5,5a,6,11a-hexahydrotetracene-1,3,11,12-tetrone

(4aS,5aR,12aS)-2-acetyl-7-(6-fluoro-3-pyridinyl)-10,12a-dihydroxy-9-methyl-4,4a,5,5a,6,11a-hexahydrotetracene-1,3,11,12-tetrone (PubChem CID 123344168) has the molecular formula C26H22FNO7 and a molecular weight of 479.46 g/mol. Its IUPAC name is (4aS,5aR,12aS)-2-acetyl-7-(6-fluoro-3-pyridinyl)-10,12a-dihydroxy-9-methyl-4,4a,5,5a,6,11a-hexahydrotetracene-1,3,11,12-tetrone.

Molecular Properties

Compound Name(4aS,5aR,12aS)-2-acetyl-7-(6-fluoro-3-pyridinyl)-10,12a-dihydroxy-9-methyl-4,4a,5,5a,6,11a-hexahydrotetracene-1,3,11,12-tetrone
PubChem CID123344168
Molecular FormulaC26H22FNO7
Molecular Weight479.46 g/mol
Exact Mass479.14
IUPAC Name(4aS,5aR,12aS)-2-acetyl-7-(6-fluoro-3-pyridinyl)-10,12a-dihydroxy-9-methyl-4,4a,5,5a,6,11a-hexahydrotetracene-1,3,11,12-tetrone
SMILESCC(=O)C1C(=O)C[C@@H]2C[C@@H]3Cc4c(-c5ccc(F)nc5)cc(C)c(O)c4C(=O)C3C(=O)[C@]2(O)C1=O
InChIInChI=1S/C26H22FNO7/c1-10-5-15(12-3-4-18(27)28-9-12)16-7-13-6-14-8-17(30)19(11(2)29)24(33)26(14,35)25(34)20(13)23(32)21(16)22(10)31/h3-5,9,13-14,19-20,31,35H,6-8H2,1-2H3/t13-,14+,19?,20?,26-/m1/s1
InChIKeyIFGZYDHSIXTNNR-SXRIADQPSA-N
XLogP1.94
TPSA138.70 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.46
LogP ≤ 51.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze (4aS,5aR,12aS)-2-acetyl-7-(6-fluoro-3-pyridinyl)-10,12a-dihydroxy-9-methyl-4,4a,5,5a,6,11a-hexahydrotetracene-1,3,11,12-tetrone with MolForge

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Related Compounds

5-hydroxy-2-(pyridin-4-ylmethyl)-3,4-dihydronaphthalen-1(2H)-one
CID 10400011
(E)-1-(1-hydroxynaphthalen-2-yl)-3-pyridin-3-ylprop-2-en-1-one
CID 12921022
AChE Inhibitor C3
CID 71525091
(E)-1-(1-hydroxynaphthalen-2-yl)-3-pyridin-4-ylprop-2-en-1-one
CID 132544693
2-Hydroxy-6-(3-pyridinyl)-1-naphthalenecarboxaldehyde
CID 25160989
1,8-dihydroxy-10-(pyridin-4-ylmethyl)-10H-anthracen-9-one
CID 10381114
6-Hydroxy-2-pyridin-4-ylmethyl-3,4-dihydro-2H-naphthalen-1-one
CID 15072952
7-Hydroxy-2-pyridin-4-ylmethyl-3,4-dihydro-2H-naphthalen-1-one
CID 15072953
(4S,4aS,5aR,14aR)-4-(dimethylamino)-1,12,13,14a-tetrahydroxy-3,14-dioxo-10-pyridin-3-yl-4a,5,5a,6-tetrahydro-4H-pentacene-2-carboxamide
CID 54734167
2,4,5-Trihydroxy-7-methyl-1,3-dipyridin-3-ylanthracene-9,10-dione
CID 137647506
(2,4-Dihydroxyphenyl)-[2-methyl-6-(3-methyl-2-pyridinyl)-1,2,3,4-tetrahydronaphthalen-1-yl]methanone
CID 127024094
(E)-1-(3-hydroxynaphthalen-2-yl)-3-pyridin-2-ylprop-2-en-1-one
CID 122189984

Frequently Asked Questions

What is the IUPAC name of (4aS,5aR,12aS)-2-acetyl-7-(6-fluoro-3-pyridinyl)-10,12a-dihydroxy-9-methyl-4,4a,5,5a,6,11a-hexahydrotetracene-1,3,11,12-tetrone?
The IUPAC name of (4aS,5aR,12aS)-2-acetyl-7-(6-fluoro-3-pyridinyl)-10,12a-dihydroxy-9-methyl-4,4a,5,5a,6,11a-hexahydrotetracene-1,3,11,12-tetrone (CID 123344168) is (4aS,5aR,12aS)-2-acetyl-7-(6-fluoro-3-pyridinyl)-10,12a-dihydroxy-9-methyl-4,4a,5,5a,6,11a-hexahydrotetracene-1,3,11,12-tetrone.
What is the SMILES notation for (4aS,5aR,12aS)-2-acetyl-7-(6-fluoro-3-pyridinyl)-10,12a-dihydroxy-9-methyl-4,4a,5,5a,6,11a-hexahydrotetracene-1,3,11,12-tetrone?
The canonical SMILES for (4aS,5aR,12aS)-2-acetyl-7-(6-fluoro-3-pyridinyl)-10,12a-dihydroxy-9-methyl-4,4a,5,5a,6,11a-hexahydrotetracene-1,3,11,12-tetrone is CC(=O)C1C(=O)C[C@@H]2C[C@@H]3Cc4c(-c5ccc(F)nc5)cc(C)c(O)c4C(=O)C3C(=O)[C@]2(O)C1=O.
What is the InChIKey of (4aS,5aR,12aS)-2-acetyl-7-(6-fluoro-3-pyridinyl)-10,12a-dihydroxy-9-methyl-4,4a,5,5a,6,11a-hexahydrotetracene-1,3,11,12-tetrone?
The InChIKey is IFGZYDHSIXTNNR-SXRIADQPSA-N. The full InChI is InChI=1S/C26H22FNO7/c1-10-5-15(12-3-4-18(27)28-9-12)16-7-13-6-14-8-17(30)19(11(2)29)24(33)26(14,35)25(34)20(13)23(32)21(16)22(10)31/h3-5,9,13-14,19-20,31,35H,6-8H2,1-2H3/t13-,14+,19?,20?,26-/m1/s1.
What are the key properties of (4aS,5aR,12aS)-2-acetyl-7-(6-fluoro-3-pyridinyl)-10,12a-dihydroxy-9-methyl-4,4a,5,5a,6,11a-hexahydrotetracene-1,3,11,12-tetrone?
(4aS,5aR,12aS)-2-acetyl-7-(6-fluoro-3-pyridinyl)-10,12a-dihydroxy-9-methyl-4,4a,5,5a,6,11a-hexahydrotetracene-1,3,11,12-tetrone has a molecular weight of 479.46 g/mol, XLogP of 1.94, 2 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (4aS,5aR,12aS)-2-acetyl-7-(6-fluoro-3-pyridinyl)-10,12a-dihydroxy-9-methyl-4,4a,5,5a,6,11a-hexahydrotetracene-1,3,11,12-tetrone is sourced from PubChem (CID 123344168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).