(11R,14E)-14-[(3,5-dibromo-2-ethoxyphenyl)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

C30H24Br2N2O3S — CID 124597145

IUPAC(11R,14E)-14-[(3,5-dibromo-2-ethoxyphenyl)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
SMILESCCOc1c(Br)cc(Br)cc1/C=c1/sc2n(c1=O)[C@@H](c1ccccc1OC)C1=C(N=2)c2ccccc2CC1
InChIInChI=1S/C30H24Br2N2O3S/c1-3-37-28-18(14-19(31)16-23(28)32)15-25-29(35)34-27(21-10-6-7-11-24(21)36-2)22-13-12-17-8-4-5-9-20(17)26(22)33-30(34)38-25/h4-11,14-16,27H,3,12-13H2,1-2H3/b25-15+/t27-/m0/s1
InChIKeyUXSGBQNTSVCSNL-FQKMCRJQSA-N
MW652.41 g/mol
LogP6.25
Rot. Bonds5

About (11R,14E)-14-[(3,5-dibromo-2-ethoxyphenyl)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

(11R,14E)-14-[(3,5-dibromo-2-ethoxyphenyl)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 (PubChem CID 124597145) has the molecular formula C30H24Br2N2O3S and a molecular weight of 652.41 g/mol. Its IUPAC name is (11R,14E)-14-[(3,5-dibromo-2-ethoxyphenyl)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.

Molecular Properties

Compound Name(11R,14E)-14-[(3,5-dibromo-2-ethoxyphenyl)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
PubChem CID124597145
Molecular FormulaC30H24Br2N2O3S
Molecular Weight652.41 g/mol
Exact Mass649.99
IUPAC Name(11R,14E)-14-[(3,5-dibromo-2-ethoxyphenyl)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
SMILESCCOc1c(Br)cc(Br)cc1/C=c1/sc2n(c1=O)[C@@H](c1ccccc1OC)C1=C(N=2)c2ccccc2CC1
InChIInChI=1S/C30H24Br2N2O3S/c1-3-37-28-18(14-19(31)16-23(28)32)15-25-29(35)34-27(21-10-6-7-11-24(21)36-2)22-13-12-17-8-4-5-9-20(17)26(22)33-30(34)38-25/h4-11,14-16,27H,3,12-13H2,1-2H3/b25-15+/t27-/m0/s1
InChIKeyUXSGBQNTSVCSNL-FQKMCRJQSA-N
XLogP6.25
TPSA52.82 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500652.41
LogP ≤ 56.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze (11R,14E)-14-[(3,5-dibromo-2-ethoxyphenyl)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 with MolForge

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Related Compounds

14-[(3-bromo-4-ethoxyphenyl)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 4293447
(11R,14Z)-14-[(3-bromo-4-ethoxyphenyl)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 2069140
(11R,14Z)-14-[(3,5-dibromo-4-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 124596617
14-[(5-bromo-2-methoxyphenyl)methylidene]-11-(2,3-dimethoxyphenyl)-15-thia-12,17-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,16-pentaen-13-one
CID 23944722
(14Z)-14-[(4-bromophenyl)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 44838464
(11R,14Z)-14-[(3-bromo-4-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 124631073
(14E)-14-[(2-hydroxyphenyl)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 6032695
(14Z)-14-[[3-bromo-4-[(2-chlorophenyl)methoxy]-5-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 6519807
(11R,14Z)-11-(4-bromophenyl)-14-[(3,5-dibromo-2-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 124597304
(11S,14E)-14-[(3-bromo-5-methoxy-4-phenylmethoxyphenyl)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 124597117
(11S,14E)-14-[(2-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 2277172
(11R,14E)-14-[[1-(4-bromophenyl)-2,5-dimethylpyrrol-3-yl]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 124538762

Frequently Asked Questions

What is the IUPAC name of (11R,14E)-14-[(3,5-dibromo-2-ethoxyphenyl)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?
The IUPAC name of (11R,14E)-14-[(3,5-dibromo-2-ethoxyphenyl)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 124597145) is (11R,14E)-14-[(3,5-dibromo-2-ethoxyphenyl)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.
What is the SMILES notation for (11R,14E)-14-[(3,5-dibromo-2-ethoxyphenyl)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?
The canonical SMILES for (11R,14E)-14-[(3,5-dibromo-2-ethoxyphenyl)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 is CCOc1c(Br)cc(Br)cc1/C=c1/sc2n(c1=O)[C@@H](c1ccccc1OC)C1=C(N=2)c2ccccc2CC1.
What is the InChIKey of (11R,14E)-14-[(3,5-dibromo-2-ethoxyphenyl)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?
The InChIKey is UXSGBQNTSVCSNL-FQKMCRJQSA-N. The full InChI is InChI=1S/C30H24Br2N2O3S/c1-3-37-28-18(14-19(31)16-23(28)32)15-25-29(35)34-27(21-10-6-7-11-24(21)36-2)22-13-12-17-8-4-5-9-20(17)26(22)33-30(34)38-25/h4-11,14-16,27H,3,12-13H2,1-2H3/b25-15+/t27-/m0/s1.
What are the key properties of (11R,14E)-14-[(3,5-dibromo-2-ethoxyphenyl)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?
(11R,14E)-14-[(3,5-dibromo-2-ethoxyphenyl)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 has a molecular weight of 652.41 g/mol, XLogP of 6.25, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (11R,14E)-14-[(3,5-dibromo-2-ethoxyphenyl)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 is sourced from PubChem (CID 124597145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).