(1R,8R,9R,10S)-8-(4-fluorophenyl)sulfanyl-3,4-dihydroxy-12-methoxy-17-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5,11-tetraen-13-one

C24H24FNO4S — CID 89274464

IUPAC(1R,8R,9R,10S)-8-(4-fluorophenyl)sulfanyl-3,4-dihydroxy-12-methoxy-17-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5,11-tetraen-13-one
SMILESCOC1=C[C@@H]2[C@@H]3[C@H](Sc4ccc(F)cc4)c4ccc(O)c(O)c4[C@]2(CCN3C)CC1=O
InChIInChI=1S/C24H24FNO4S/c1-26-10-9-24-12-18(28)19(30-2)11-16(24)21(26)23(31-14-5-3-13(25)4-6-14)15-7-8-17(27)22(29)20(15)24/h3-8,11,16,21,23,27,29H,9-10,12H2,1-2H3/t16-,21-,23-,24-/m1/s1
InChIKeyDUPPAHCWQGYKBY-KMBRJESTSA-N
MW441.52 g/mol
LogP4.15
Rot. Bonds3

About (1R,8R,9R,10S)-8-(4-fluorophenyl)sulfanyl-3,4-dihydroxy-12-methoxy-17-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5,11-tetraen-13-one

(1R,8R,9R,10S)-8-(4-fluorophenyl)sulfanyl-3,4-dihydroxy-12-methoxy-17-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5,11-tetraen-13-one (PubChem CID 89274464) has the molecular formula C24H24FNO4S and a molecular weight of 441.52 g/mol. Its IUPAC name is (1R,8R,9R,10S)-8-(4-fluorophenyl)sulfanyl-3,4-dihydroxy-12-methoxy-17-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5,11-tetraen-13-one.

Molecular Properties

Compound Name(1R,8R,9R,10S)-8-(4-fluorophenyl)sulfanyl-3,4-dihydroxy-12-methoxy-17-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5,11-tetraen-13-one
PubChem CID89274464
Molecular FormulaC24H24FNO4S
Molecular Weight441.52 g/mol
Exact Mass441.14
IUPAC Name(1R,8R,9R,10S)-8-(4-fluorophenyl)sulfanyl-3,4-dihydroxy-12-methoxy-17-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5,11-tetraen-13-one
SMILESCOC1=C[C@@H]2[C@@H]3[C@H](Sc4ccc(F)cc4)c4ccc(O)c(O)c4[C@]2(CCN3C)CC1=O
InChIInChI=1S/C24H24FNO4S/c1-26-10-9-24-12-18(28)19(30-2)11-16(24)21(26)23(31-14-5-3-13(25)4-6-14)15-7-8-17(27)22(29)20(15)24/h3-8,11,16,21,23,27,29H,9-10,12H2,1-2H3/t16-,21-,23-,24-/m1/s1
InChIKeyDUPPAHCWQGYKBY-KMBRJESTSA-N
XLogP4.15
TPSA70.00 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.52
LogP ≤ 54.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}

Analyze (1R,8R,9R,10S)-8-(4-fluorophenyl)sulfanyl-3,4-dihydroxy-12-methoxy-17-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5,11-tetraen-13-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1R,8R,9R,10S)-8-(4-fluorophenyl)sulfanyl-3,4-dihydroxy-12-methoxy-17-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5,11-tetraen-13-one?
The IUPAC name of (1R,8R,9R,10S)-8-(4-fluorophenyl)sulfanyl-3,4-dihydroxy-12-methoxy-17-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5,11-tetraen-13-one (CID 89274464) is (1R,8R,9R,10S)-8-(4-fluorophenyl)sulfanyl-3,4-dihydroxy-12-methoxy-17-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5,11-tetraen-13-one.
What is the SMILES notation for (1R,8R,9R,10S)-8-(4-fluorophenyl)sulfanyl-3,4-dihydroxy-12-methoxy-17-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5,11-tetraen-13-one?
The canonical SMILES for (1R,8R,9R,10S)-8-(4-fluorophenyl)sulfanyl-3,4-dihydroxy-12-methoxy-17-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5,11-tetraen-13-one is COC1=C[C@@H]2[C@@H]3[C@H](Sc4ccc(F)cc4)c4ccc(O)c(O)c4[C@]2(CCN3C)CC1=O.
What is the InChIKey of (1R,8R,9R,10S)-8-(4-fluorophenyl)sulfanyl-3,4-dihydroxy-12-methoxy-17-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5,11-tetraen-13-one?
The InChIKey is DUPPAHCWQGYKBY-KMBRJESTSA-N. The full InChI is InChI=1S/C24H24FNO4S/c1-26-10-9-24-12-18(28)19(30-2)11-16(24)21(26)23(31-14-5-3-13(25)4-6-14)15-7-8-17(27)22(29)20(15)24/h3-8,11,16,21,23,27,29H,9-10,12H2,1-2H3/t16-,21-,23-,24-/m1/s1.
What are the key properties of (1R,8R,9R,10S)-8-(4-fluorophenyl)sulfanyl-3,4-dihydroxy-12-methoxy-17-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5,11-tetraen-13-one?
(1R,8R,9R,10S)-8-(4-fluorophenyl)sulfanyl-3,4-dihydroxy-12-methoxy-17-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5,11-tetraen-13-one has a molecular weight of 441.52 g/mol, XLogP of 4.15, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,8R,9R,10S)-8-(4-fluorophenyl)sulfanyl-3,4-dihydroxy-12-methoxy-17-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5,11-tetraen-13-one is sourced from PubChem (CID 89274464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).