(11R,14E)-11-(4-bromophenyl)-14-[[4-[(2,4-dichlorophenyl)methoxy]phenyl]methylidene]-15-thia-12,17-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,16-pentaen-13-one

C34H23BrCl2N2O2S — CID 124597329

IUPAC(11R,14E)-11-(4-bromophenyl)-14-[[4-[(2,4-dichlorophenyl)methoxy]phenyl]methylidene]-15-thia-12,17-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,16-pentaen-13-one
SMILESO=c1/c(=C\c2ccc(OCc3ccc(Cl)cc3Cl)cc2)sc2n1[C@H](c1ccc(Br)cc1)C1=C(N=2)c2ccccc2CC1
InChIInChI=1S/C34H23BrCl2N2O2S/c35-24-11-7-22(8-12-24)32-28-16-10-21-3-1-2-4-27(21)31(28)38-34-39(32)33(40)30(42-34)17-20-5-14-26(15-6-20)41-19-23-9-13-25(36)18-29(23)37/h1-9,11-15,17-18,32H,10,16,19H2/b30-17+/t32-/m1/s1
InChIKeyACZNTTWTISOESM-XDYZZPCYSA-N
MW674.45 g/mol
LogP7.97
Rot. Bonds5

About (11R,14E)-11-(4-bromophenyl)-14-[[4-[(2,4-dichlorophenyl)methoxy]phenyl]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-bromophenyl)-14-[[4-[(2,4-dichlorophenyl)methoxy]phenyl]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 124597329) has the molecular formula C34H23BrCl2N2O2S and a molecular weight of 674.45 g/mol. Its IUPAC name is (11R,14E)-11-(4-bromophenyl)-14-[[4-[(2,4-dichlorophenyl)methoxy]phenyl]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-bromophenyl)-14-[[4-[(2,4-dichlorophenyl)methoxy]phenyl]methylidene]-15-thia-12,17-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,16-pentaen-13-one
PubChem CID124597329
Molecular FormulaC34H23BrCl2N2O2S
Molecular Weight674.45 g/mol
Exact Mass672.00
IUPAC Name(11R,14E)-11-(4-bromophenyl)-14-[[4-[(2,4-dichlorophenyl)methoxy]phenyl]methylidene]-15-thia-12,17-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,16-pentaen-13-one
SMILESO=c1/c(=C\c2ccc(OCc3ccc(Cl)cc3Cl)cc2)sc2n1[C@H](c1ccc(Br)cc1)C1=C(N=2)c2ccccc2CC1
InChIInChI=1S/C34H23BrCl2N2O2S/c35-24-11-7-22(8-12-24)32-28-16-10-21-3-1-2-4-27(21)31(28)38-34-39(32)33(40)30(42-34)17-20-5-14-26(15-6-20)41-19-23-9-13-25(36)18-29(23)37/h1-9,11-15,17-18,32H,10,16,19H2/b30-17+/t32-/m1/s1
InChIKeyACZNTTWTISOESM-XDYZZPCYSA-N
XLogP7.97
TPSA43.59 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500674.45
LogP ≤ 57.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze (11R,14E)-11-(4-bromophenyl)-14-[[4-[(2,4-dichlorophenyl)methoxy]phenyl]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

(11S,14Z)-11-(4-bromophenyl)-14-[[4-[(3,4-dichlorophenyl)methoxy]phenyl]methylidene]-15-thia-12,17-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,16-pentaen-13-one
CID 124597490
(11R,14E)-11-(4-bromophenyl)-14-[[3-[(4-chlorophenyl)methoxy]phenyl]methylidene]-15-thia-12,17-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,16-pentaen-13-one
CID 124597323
14-[(4-chlorophenyl)methylidene]-11-(4-ethoxyphenyl)-15-thia-12,17-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,16-pentaen-13-one
CID 23774696
(11S,14E)-14-[[4-(1,3-benzodioxol-5-ylmethoxy)phenyl]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 124597470
(11R)-14-[[3-bromo-4-[(2,4-dichlorophenyl)methoxy]-5-methoxyphenyl]methylidene]-11-phenyl-15-thia-12,17-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,16-pentaen-13-one
CID 129443390
(11R,14Z)-11-(4-bromophenyl)-14-[[3-(naphthalen-1-ylmethoxy)phenyl]methylidene]-15-thia-12,17-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,16-pentaen-13-one
CID 124597354
(11R,14E)-14-[[3-bromo-4-[(4-bromophenyl)methoxy]phenyl]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 124597277
(11S,14E)-14-[[4-[(2-chlorophenyl)methoxy]-3-methoxyphenyl]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 124539048
11-(4-chlorophenyl)-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 3501212
(11R,14E)-14-[(3-bromo-4-ethoxyphenyl)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 124596570
(11R,14Z)-11-(4-bromophenyl)-14-[[4-[(4-chlorophenyl)methoxy]-3-ethoxyphenyl]methylidene]-15-thia-12,17-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,16-pentaen-13-one
CID 124597399
(14E)-11-(4-bromophenyl)-14-[(3,5-dibromo-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 11839114

Frequently Asked Questions

What is the IUPAC name of (11R,14E)-11-(4-bromophenyl)-14-[[4-[(2,4-dichlorophenyl)methoxy]phenyl]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-bromophenyl)-14-[[4-[(2,4-dichlorophenyl)methoxy]phenyl]methylidene]-15-thia-12,17-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,16-pentaen-13-one (CID 124597329) is (11R,14E)-11-(4-bromophenyl)-14-[[4-[(2,4-dichlorophenyl)methoxy]phenyl]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-bromophenyl)-14-[[4-[(2,4-dichlorophenyl)methoxy]phenyl]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-bromophenyl)-14-[[4-[(2,4-dichlorophenyl)methoxy]phenyl]methylidene]-15-thia-12,17-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,16-pentaen-13-one is O=c1/c(=C\c2ccc(OCc3ccc(Cl)cc3Cl)cc2)sc2n1[C@H](c1ccc(Br)cc1)C1=C(N=2)c2ccccc2CC1.
What is the InChIKey of (11R,14E)-11-(4-bromophenyl)-14-[[4-[(2,4-dichlorophenyl)methoxy]phenyl]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 ACZNTTWTISOESM-XDYZZPCYSA-N. The full InChI is InChI=1S/C34H23BrCl2N2O2S/c35-24-11-7-22(8-12-24)32-28-16-10-21-3-1-2-4-27(21)31(28)38-34-39(32)33(40)30(42-34)17-20-5-14-26(15-6-20)41-19-23-9-13-25(36)18-29(23)37/h1-9,11-15,17-18,32H,10,16,19H2/b30-17+/t32-/m1/s1.
What are the key properties of (11R,14E)-11-(4-bromophenyl)-14-[[4-[(2,4-dichlorophenyl)methoxy]phenyl]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-bromophenyl)-14-[[4-[(2,4-dichlorophenyl)methoxy]phenyl]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 674.45 g/mol, XLogP of 7.97, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (11R,14E)-11-(4-bromophenyl)-14-[[4-[(2,4-dichlorophenyl)methoxy]phenyl]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 124597329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).