(11R,14E)-11-(4-fluorophenyl)-14-[(4-hydroxy-3-methoxyphenyl)methylidene]-15-thia-12,17-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,16-pentaen-13-one

C28H21FN2O3S — CID 34396756

IUPAC(11R,14E)-11-(4-fluorophenyl)-14-[(4-hydroxy-3-methoxyphenyl)methylidene]-15-thia-12,17-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,16-pentaen-13-one
SMILESCOc1cc(/C=c2/sc3n(c2=O)[C@H](c2ccc(F)cc2)C2=C(N=3)c3ccccc3CC2)ccc1O
InChIInChI=1S/C28H21FN2O3S/c1-34-23-14-16(6-13-22(23)32)15-24-27(33)31-26(18-7-10-19(29)11-8-18)21-12-9-17-4-2-3-5-20(17)25(21)30-28(31)35-24/h2-8,10-11,13-15,26,32H,9,12H2,1H3/b24-15+/t26-/m1/s1
InChIKeyVMJYKSHBTWMPEM-KMBIYUNPSA-N
MW484.55 g/mol
LogP4.17
Rot. Bonds3

About (11R,14E)-11-(4-fluorophenyl)-14-[(4-hydroxy-3-methoxyphenyl)methylidene]-15-thia-12,17-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,16-pentaen-13-one

(11R,14E)-11-(4-fluorophenyl)-14-[(4-hydroxy-3-methoxyphenyl)methylidene]-15-thia-12,17-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,16-pentaen-13-one (PubChem CID 34396756) has the molecular formula C28H21FN2O3S and a molecular weight of 484.55 g/mol. Its IUPAC name is (11R,14E)-11-(4-fluorophenyl)-14-[(4-hydroxy-3-methoxyphenyl)methylidene]-15-thia-12,17-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,16-pentaen-13-one.

Molecular Properties

Compound Name(11R,14E)-11-(4-fluorophenyl)-14-[(4-hydroxy-3-methoxyphenyl)methylidene]-15-thia-12,17-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,16-pentaen-13-one
PubChem CID34396756
Molecular FormulaC28H21FN2O3S
Molecular Weight484.55 g/mol
Exact Mass484.13
IUPAC Name(11R,14E)-11-(4-fluorophenyl)-14-[(4-hydroxy-3-methoxyphenyl)methylidene]-15-thia-12,17-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,16-pentaen-13-one
SMILESCOc1cc(/C=c2/sc3n(c2=O)[C@H](c2ccc(F)cc2)C2=C(N=3)c3ccccc3CC2)ccc1O
InChIInChI=1S/C28H21FN2O3S/c1-34-23-14-16(6-13-22(23)32)15-24-27(33)31-26(18-7-10-19(29)11-8-18)21-12-9-17-4-2-3-5-20(17)25(21)30-28(31)35-24/h2-8,10-11,13-15,26,32H,9,12H2,1H3/b24-15+/t26-/m1/s1
InChIKeyVMJYKSHBTWMPEM-KMBIYUNPSA-N
XLogP4.17
TPSA63.82 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.55
LogP ≤ 54.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze (11R,14E)-11-(4-fluorophenyl)-14-[(4-hydroxy-3-methoxyphenyl)methylidene]-15-thia-12,17-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,16-pentaen-13-one with MolForge

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Related Compounds

(14E)-14-[(4-hydroxy-3-methoxyphenyl)methylidene]-11-(2-methoxyphenyl)-15-thia-12,17-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,16-pentaen-13-one
CID 6306994
(11S,14Z)-11-(4-fluorophenyl)-14-[(3-iodo-4-methoxyphenyl)methylidene]-15-thia-12,17-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,16-pentaen-13-one
CID 124531236
(11R,14E)-11-(4-fluorophenyl)-14-[(3-methoxy-4-prop-2-enoxyphenyl)methylidene]-15-thia-12,17-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,16-pentaen-13-one
CID 124631011
(11R,14Z)-11-(3,4-dimethoxyphenyl)-14-[(4-fluorophenyl)methylidene]-15-thia-12,17-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,16-pentaen-13-one
CID 124631269
11-(4-fluorophenyl)-14-[(4-methoxyphenyl)methylidene]-15-thia-12,17-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,16-pentaen-13-one
CID 23745502
(14E)-14-[(4-hydroxy-3-methoxyphenyl)methylidene]-11-thiophen-2-yl-15-thia-12,17-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,16-pentaen-13-one
CID 19656184
14-[(3-ethoxy-4-hydroxyphenyl)methylidene]-11-(4-methoxyphenyl)-15-thia-12,17-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,16-pentaen-13-one
CID 23832500
(11S,14E)-14-[(4-hydroxy-3-methoxyphenyl)methylidene]-11-(3-nitrophenyl)-15-thia-12,17-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,16-pentaen-13-one
CID 124631283
(11R,14E)-14-[(3-bromo-4-ethoxy-5-methoxyphenyl)methylidene]-11-(4-fluorophenyl)-15-thia-12,17-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,16-pentaen-13-one
CID 124530849
(11S,14E)-14-[(3,5-diiodo-4-methoxyphenyl)methylidene]-11-(4-fluorophenyl)-15-thia-12,17-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,16-pentaen-13-one
CID 124602646
(11S,14Z)-14-[(3,5-ditert-butyl-4-hydroxyphenyl)methylidene]-11-(4-fluorophenyl)-15-thia-12,17-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,16-pentaen-13-one
CID 124581450
11-(3,4-dimethoxyphenyl)-14-[(4-hydroxyphenyl)methylidene]-15-thia-12,17-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,16-pentaen-13-one
CID 3669279

Frequently Asked Questions

What is the IUPAC name of (11R,14E)-11-(4-fluorophenyl)-14-[(4-hydroxy-3-methoxyphenyl)methylidene]-15-thia-12,17-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,16-pentaen-13-one?
The IUPAC name of (11R,14E)-11-(4-fluorophenyl)-14-[(4-hydroxy-3-methoxyphenyl)methylidene]-15-thia-12,17-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,16-pentaen-13-one (CID 34396756) is (11R,14E)-11-(4-fluorophenyl)-14-[(4-hydroxy-3-methoxyphenyl)methylidene]-15-thia-12,17-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,16-pentaen-13-one.
What is the SMILES notation for (11R,14E)-11-(4-fluorophenyl)-14-[(4-hydroxy-3-methoxyphenyl)methylidene]-15-thia-12,17-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,16-pentaen-13-one?
The canonical SMILES for (11R,14E)-11-(4-fluorophenyl)-14-[(4-hydroxy-3-methoxyphenyl)methylidene]-15-thia-12,17-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,16-pentaen-13-one is COc1cc(/C=c2/sc3n(c2=O)[C@H](c2ccc(F)cc2)C2=C(N=3)c3ccccc3CC2)ccc1O.
What is the InChIKey of (11R,14E)-11-(4-fluorophenyl)-14-[(4-hydroxy-3-methoxyphenyl)methylidene]-15-thia-12,17-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,16-pentaen-13-one?
The InChIKey is VMJYKSHBTWMPEM-KMBIYUNPSA-N. The full InChI is InChI=1S/C28H21FN2O3S/c1-34-23-14-16(6-13-22(23)32)15-24-27(33)31-26(18-7-10-19(29)11-8-18)21-12-9-17-4-2-3-5-20(17)25(21)30-28(31)35-24/h2-8,10-11,13-15,26,32H,9,12H2,1H3/b24-15+/t26-/m1/s1.
What are the key properties of (11R,14E)-11-(4-fluorophenyl)-14-[(4-hydroxy-3-methoxyphenyl)methylidene]-15-thia-12,17-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,16-pentaen-13-one?
(11R,14E)-11-(4-fluorophenyl)-14-[(4-hydroxy-3-methoxyphenyl)methylidene]-15-thia-12,17-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,16-pentaen-13-one has a molecular weight of 484.55 g/mol, XLogP of 4.17, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (11R,14E)-11-(4-fluorophenyl)-14-[(4-hydroxy-3-methoxyphenyl)methylidene]-15-thia-12,17-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,16-pentaen-13-one is sourced from PubChem (CID 34396756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).