(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

C30H24BrFN2O3S — CID 124530849

IUPAC(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
SMILESCCOc1c(Br)cc(/C=c2/sc3n(c2=O)[C@H](c2ccc(F)cc2)C2=C(N=3)c3ccccc3CC2)cc1OC
InChIInChI=1S/C30H24BrFN2O3S/c1-3-37-28-23(31)14-17(15-24(28)36-2)16-25-29(35)34-27(19-8-11-20(32)12-9-19)22-13-10-18-6-4-5-7-21(18)26(22)33-30(34)38-25/h4-9,11-12,14-16,27H,3,10,13H2,1-2H3/b25-16+/t27-/m1/s1
InChIKeyDJULYGDRJHINRW-QTTRZTASSA-N
MW591.50 g/mol
LogP5.63
Rot. Bonds5

About (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

(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 (PubChem CID 124530849) has the molecular formula C30H24BrFN2O3S and a molecular weight of 591.50 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID124530849
Molecular FormulaC30H24BrFN2O3S
Molecular Weight591.50 g/mol
Exact Mass590.07
IUPAC Name(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
SMILESCCOc1c(Br)cc(/C=c2/sc3n(c2=O)[C@H](c2ccc(F)cc2)C2=C(N=3)c3ccccc3CC2)cc1OC
InChIInChI=1S/C30H24BrFN2O3S/c1-3-37-28-23(31)14-17(15-24(28)36-2)16-25-29(35)34-27(19-8-11-20(32)12-9-19)22-13-10-18-6-4-5-7-21(18)26(22)33-30(34)38-25/h4-9,11-12,14-16,27H,3,10,13H2,1-2H3/b25-16+/t27-/m1/s1
InChIKeyDJULYGDRJHINRW-QTTRZTASSA-N
XLogP5.63
TPSA52.82 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500591.50
LogP ≤ 55.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze (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 with MolForge

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Related Compounds

(11R,14Z)-14-[(3-bromo-4-ethoxy-5-methoxyphenyl)methylidene]-11-(3,4-dimethoxyphenyl)-15-thia-12,17-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,16-pentaen-13-one
CID 124597641
(11R,14E)-14-[[3-bromo-5-methoxy-4-(naphthalen-1-ylmethoxy)phenyl]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 99652650
(11S,14E)-14-[(3-bromo-4,5-dimethoxyphenyl)methylidene]-11-(4-bromophenyl)-15-thia-12,17-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,16-pentaen-13-one
CID 124597251
(14E)-14-[(3-bromo-4-ethoxy-5-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 11840175
(11R,14E)-14-[(3-bromo-4,5-dimethoxyphenyl)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 124538993
(11S,14Z)-14-[(3-bromo-5-methoxy-4-prop-2-enoxyphenyl)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 124631266
[2-bromo-4-[(Z)-[(11R)-11-(3,4-dimethoxyphenyl)-13-oxo-15-thia-12,17-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,16-pentaen-14-ylidene]methyl]-6-ethoxyphenyl] acetate
CID 124597748
(11R)-11-phenyl-14-[(3,4,5-trimethoxyphenyl)methylidene]-15-thia-12,17-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,16-pentaen-13-one
CID 129444801
(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
(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
(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
11-(4-methoxyphenyl)-14-[(3,4,5-trimethoxyphenyl)methylidene]-15-thia-12,17-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,16-pentaen-13-one
CID 5093167

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CCOc1c(Br)cc(/C=c2/sc3n(c2=O)[C@H](c2ccc(F)cc2)C2=C(N=3)c3ccccc3CC2)cc1OC.
What is the InChIKey of (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?
The InChIKey is DJULYGDRJHINRW-QTTRZTASSA-N. The full InChI is InChI=1S/C30H24BrFN2O3S/c1-3-37-28-23(31)14-17(15-24(28)36-2)16-25-29(35)34-27(19-8-11-20(32)12-9-19)22-13-10-18-6-4-5-7-21(18)26(22)33-30(34)38-25/h4-9,11-12,14-16,27H,3,10,13H2,1-2H3/b25-16+/t27-/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 591.50 g/mol, XLogP of 5.63, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 124530849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).