(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

C29H23BrN2O3S — CID 124631073

IUPAC(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
SMILESCOc1ccc(/C=c2\sc3n(c2=O)[C@@H](c2ccccc2OC)C2=C(N=3)c3ccccc3CC2)cc1Br
InChIInChI=1S/C29H23BrN2O3S/c1-34-23-10-6-5-9-20(23)27-21-13-12-18-7-3-4-8-19(18)26(21)31-29-32(27)28(33)25(36-29)16-17-11-14-24(35-2)22(30)15-17/h3-11,14-16,27H,12-13H2,1-2H3/b25-16-/t27-/m0/s1
InChIKeyRTINOUPUDUVVLU-BIWBSIMWSA-N
MW559.49 g/mol
LogP5.10
Rot. Bonds4

About (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

(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 (PubChem CID 124631073) has the molecular formula C29H23BrN2O3S and a molecular weight of 559.49 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID124631073
Molecular FormulaC29H23BrN2O3S
Molecular Weight559.49 g/mol
Exact Mass558.06
IUPAC Name(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
SMILESCOc1ccc(/C=c2\sc3n(c2=O)[C@@H](c2ccccc2OC)C2=C(N=3)c3ccccc3CC2)cc1Br
InChIInChI=1S/C29H23BrN2O3S/c1-34-23-10-6-5-9-20(23)27-21-13-12-18-7-3-4-8-19(18)26(21)31-29-32(27)28(33)25(36-29)16-17-11-14-24(35-2)22(30)15-17/h3-11,14-16,27H,12-13H2,1-2H3/b25-16-/t27-/m0/s1
InChIKeyRTINOUPUDUVVLU-BIWBSIMWSA-N
XLogP5.10
TPSA52.82 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500559.49
LogP ≤ 55.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze (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 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
(11R,14Z)-14-[[3-bromo-4-(dimethylamino)phenyl]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 124538780
(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-(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 124580928
(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
(14Z)-11-(2-methoxyphenyl)-14-[(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 44838454
(11S,14Z)-14-[(3-iodophenyl)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 124582950
(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
(11R,14E)-14-[(4-hydroxy-3,5-diiodophenyl)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 124597176
14-[(3-bromo-4,5-dimethoxyphenyl)methylidene]-11-(2-chlorophenyl)-15-thia-12,17-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,16-pentaen-13-one
CID 23803756

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is COc1ccc(/C=c2\sc3n(c2=O)[C@@H](c2ccccc2OC)C2=C(N=3)c3ccccc3CC2)cc1Br.
What is the InChIKey of (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?
The InChIKey is RTINOUPUDUVVLU-BIWBSIMWSA-N. The full InChI is InChI=1S/C29H23BrN2O3S/c1-34-23-10-6-5-9-20(23)27-21-13-12-18-7-3-4-8-19(18)26(21)31-29-32(27)28(33)25(36-29)16-17-11-14-24(35-2)22(30)15-17/h3-11,14-16,27H,12-13H2,1-2H3/b25-16-/t27-/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 559.49 g/mol, XLogP of 5.10, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 124631073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).