8-(4-fluorophenyl)sulfanyl-3,4-dihydroxy-13-methoxy-10-methyl-10-azapentacyclo[7.6.1.11,11.02,7.011,16]heptadeca-2(7),3,5,12-tetraen-14-one

C24H22FNO4S — CID 123255678

IUPAC8-(4-fluorophenyl)sulfanyl-3,4-dihydroxy-13-methoxy-10-methyl-10-azapentacyclo[7.6.1.11,11.02,7.011,16]heptadeca-2(7),3,5,12-tetraen-14-one
SMILESCOC1=CC23CC4(CC1=O)c1c(ccc(O)c1O)C(Sc1ccc(F)cc1)C(C42)N3C
InChIInChI=1S/C24H22FNO4S/c1-26-19-21(31-13-5-3-12(25)4-6-13)14-7-8-15(27)20(29)18(14)23-9-16(28)17(30-2)10-24(26,11-23)22(19)23/h3-8,10,19,21-22,27,29H,9,11H2,1-2H3
InChIKeyYSRZIPBOWIQJMF-UHFFFAOYSA-N
MW439.51 g/mol
LogP3.90
Rot. Bonds3

About 8-(4-fluorophenyl)sulfanyl-3,4-dihydroxy-13-methoxy-10-methyl-10-azapentacyclo[7.6.1.11,11.02,7.011,16]heptadeca-2(7),3,5,12-tetraen-14-one

8-(4-fluorophenyl)sulfanyl-3,4-dihydroxy-13-methoxy-10-methyl-10-azapentacyclo[7.6.1.11,11.02,7.011,16]heptadeca-2(7),3,5,12-tetraen-14-one (PubChem CID 123255678) has the molecular formula C24H22FNO4S and a molecular weight of 439.51 g/mol. Its IUPAC name is 8-(4-fluorophenyl)sulfanyl-3,4-dihydroxy-13-methoxy-10-methyl-10-azapentacyclo[7.6.1.11,11.02,7.011,16]heptadeca-2(7),3,5,12-tetraen-14-one.

Molecular Properties

Compound Name8-(4-fluorophenyl)sulfanyl-3,4-dihydroxy-13-methoxy-10-methyl-10-azapentacyclo[7.6.1.11,11.02,7.011,16]heptadeca-2(7),3,5,12-tetraen-14-one
PubChem CID123255678
Molecular FormulaC24H22FNO4S
Molecular Weight439.51 g/mol
Exact Mass439.13
IUPAC Name8-(4-fluorophenyl)sulfanyl-3,4-dihydroxy-13-methoxy-10-methyl-10-azapentacyclo[7.6.1.11,11.02,7.011,16]heptadeca-2(7),3,5,12-tetraen-14-one
SMILESCOC1=CC23CC4(CC1=O)c1c(ccc(O)c1O)C(Sc1ccc(F)cc1)C(C42)N3C
InChIInChI=1S/C24H22FNO4S/c1-26-19-21(31-13-5-3-12(25)4-6-13)14-7-8-15(27)20(29)18(14)23-9-16(28)17(30-2)10-24(26,11-23)22(19)23/h3-8,10,19,21-22,27,29H,9,11H2,1-2H3
InChIKeyYSRZIPBOWIQJMF-UHFFFAOYSA-N
XLogP3.90
TPSA70.00 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.51
LogP ≤ 53.90
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'}

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Frequently Asked Questions

What is the IUPAC name of 8-(4-fluorophenyl)sulfanyl-3,4-dihydroxy-13-methoxy-10-methyl-10-azapentacyclo[7.6.1.11,11.02,7.011,16]heptadeca-2(7),3,5,12-tetraen-14-one?
The IUPAC name of 8-(4-fluorophenyl)sulfanyl-3,4-dihydroxy-13-methoxy-10-methyl-10-azapentacyclo[7.6.1.11,11.02,7.011,16]heptadeca-2(7),3,5,12-tetraen-14-one (CID 123255678) is 8-(4-fluorophenyl)sulfanyl-3,4-dihydroxy-13-methoxy-10-methyl-10-azapentacyclo[7.6.1.11,11.02,7.011,16]heptadeca-2(7),3,5,12-tetraen-14-one.
What is the SMILES notation for 8-(4-fluorophenyl)sulfanyl-3,4-dihydroxy-13-methoxy-10-methyl-10-azapentacyclo[7.6.1.11,11.02,7.011,16]heptadeca-2(7),3,5,12-tetraen-14-one?
The canonical SMILES for 8-(4-fluorophenyl)sulfanyl-3,4-dihydroxy-13-methoxy-10-methyl-10-azapentacyclo[7.6.1.11,11.02,7.011,16]heptadeca-2(7),3,5,12-tetraen-14-one is COC1=CC23CC4(CC1=O)c1c(ccc(O)c1O)C(Sc1ccc(F)cc1)C(C42)N3C.
What is the InChIKey of 8-(4-fluorophenyl)sulfanyl-3,4-dihydroxy-13-methoxy-10-methyl-10-azapentacyclo[7.6.1.11,11.02,7.011,16]heptadeca-2(7),3,5,12-tetraen-14-one?
The InChIKey is YSRZIPBOWIQJMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22FNO4S/c1-26-19-21(31-13-5-3-12(25)4-6-13)14-7-8-15(27)20(29)18(14)23-9-16(28)17(30-2)10-24(26,11-23)22(19)23/h3-8,10,19,21-22,27,29H,9,11H2,1-2H3.
What are the key properties of 8-(4-fluorophenyl)sulfanyl-3,4-dihydroxy-13-methoxy-10-methyl-10-azapentacyclo[7.6.1.11,11.02,7.011,16]heptadeca-2(7),3,5,12-tetraen-14-one?
8-(4-fluorophenyl)sulfanyl-3,4-dihydroxy-13-methoxy-10-methyl-10-azapentacyclo[7.6.1.11,11.02,7.011,16]heptadeca-2(7),3,5,12-tetraen-14-one has a molecular weight of 439.51 g/mol, XLogP of 3.90, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(4-fluorophenyl)sulfanyl-3,4-dihydroxy-13-methoxy-10-methyl-10-azapentacyclo[7.6.1.11,11.02,7.011,16]heptadeca-2(7),3,5,12-tetraen-14-one is sourced from PubChem (CID 123255678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).