(11R,14E)-14-[(5-bromo-2-methoxyphenyl)methylidene]-11-(3-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 124585174

IUPAC(11R,14E)-14-[(5-bromo-2-methoxyphenyl)methylidene]-11-(3-methoxyphenyl)-15-thia-12,17-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,16-pentaen-13-one
SMILESCOc1cccc([C@@H]2C3=C(N=c4s/c(=C/c5cc(Br)ccc5OC)c(=O)n42)c2ccccc2CC3)c1
InChIInChI=1S/C29H23BrN2O3S/c1-34-21-8-5-7-18(15-21)27-23-12-10-17-6-3-4-9-22(17)26(23)31-29-32(27)28(33)25(36-29)16-19-14-20(30)11-13-24(19)35-2/h3-9,11,13-16,27H,10,12H2,1-2H3/b25-16+/t27-/m1/s1
InChIKeyAVWMBSLAEBKSKP-QTTRZTASSA-N
MW559.49 g/mol
LogP5.10
Rot. Bonds4

About (11R,14E)-14-[(5-bromo-2-methoxyphenyl)methylidene]-11-(3-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-[(5-bromo-2-methoxyphenyl)methylidene]-11-(3-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 124585174) has the molecular formula C29H23BrN2O3S and a molecular weight of 559.49 g/mol. Its IUPAC name is (11R,14E)-14-[(5-bromo-2-methoxyphenyl)methylidene]-11-(3-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-[(5-bromo-2-methoxyphenyl)methylidene]-11-(3-methoxyphenyl)-15-thia-12,17-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,16-pentaen-13-one
PubChem CID124585174
Molecular FormulaC29H23BrN2O3S
Molecular Weight559.49 g/mol
Exact Mass558.06
IUPAC Name(11R,14E)-14-[(5-bromo-2-methoxyphenyl)methylidene]-11-(3-methoxyphenyl)-15-thia-12,17-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,16-pentaen-13-one
SMILESCOc1cccc([C@@H]2C3=C(N=c4s/c(=C/c5cc(Br)ccc5OC)c(=O)n42)c2ccccc2CC3)c1
InChIInChI=1S/C29H23BrN2O3S/c1-34-21-8-5-7-18(15-21)27-23-12-10-17-6-3-4-9-22(17)26(23)31-29-32(27)28(33)25(36-29)16-19-14-20(30)11-13-24(19)35-2/h3-9,11,13-16,27H,10,12H2,1-2H3/b25-16+/t27-/m1/s1
InChIKeyAVWMBSLAEBKSKP-QTTRZTASSA-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,14E)-14-[(5-bromo-2-methoxyphenyl)methylidene]-11-(3-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

(11R,14E)-14-[(5-bromo-2,4-dimethoxyphenyl)methylidene]-11-(3-methoxyphenyl)-15-thia-12,17-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,16-pentaen-13-one
CID 124585164
(11R,14E)-14-[(5-bromo-2-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 124539234
11-(3-methoxyphenyl)-14-[(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 23935444
(11S,14E)-14-[(3,5-dibromo-2-methoxyphenyl)methylidene]-11-(3-methoxyphenyl)-15-thia-12,17-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,16-pentaen-13-one
CID 124596732
14-[(2,5-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 23832496
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
(11S,14Z)-14-[(5-bromo-2-hydroxy-3-iodophenyl)methylidene]-11-(3-methoxyphenyl)-15-thia-12,17-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,16-pentaen-13-one
CID 99668344
14-[(3-bromo-4,5-dimethoxyphenyl)methylidene]-11-(3-methoxyphenyl)-15-thia-12,17-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,16-pentaen-13-one
CID 23916749
(11S,14E)-14-[[1-(4-bromophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-11-(3-methoxyphenyl)-15-thia-12,17-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,16-pentaen-13-one
CID 124531140
[4-bromo-2-[(E)-[(11S)-11-(4-methoxyphenyl)-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]phenyl] acetate
CID 124539075
(11S,14E)-14-[(5-bromo-2,4-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 124597437
14-(1H-indol-3-ylmethylidene)-11-(3-methoxyphenyl)-15-thia-12,17-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,16-pentaen-13-one
CID 3746149

Frequently Asked Questions

What is the IUPAC name of (11R,14E)-14-[(5-bromo-2-methoxyphenyl)methylidene]-11-(3-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-[(5-bromo-2-methoxyphenyl)methylidene]-11-(3-methoxyphenyl)-15-thia-12,17-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,16-pentaen-13-one (CID 124585174) is (11R,14E)-14-[(5-bromo-2-methoxyphenyl)methylidene]-11-(3-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-[(5-bromo-2-methoxyphenyl)methylidene]-11-(3-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-[(5-bromo-2-methoxyphenyl)methylidene]-11-(3-methoxyphenyl)-15-thia-12,17-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,16-pentaen-13-one is COc1cccc([C@@H]2C3=C(N=c4s/c(=C/c5cc(Br)ccc5OC)c(=O)n42)c2ccccc2CC3)c1.
What is the InChIKey of (11R,14E)-14-[(5-bromo-2-methoxyphenyl)methylidene]-11-(3-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 AVWMBSLAEBKSKP-QTTRZTASSA-N. The full InChI is InChI=1S/C29H23BrN2O3S/c1-34-21-8-5-7-18(15-21)27-23-12-10-17-6-3-4-9-22(17)26(23)31-29-32(27)28(33)25(36-29)16-19-14-20(30)11-13-24(19)35-2/h3-9,11,13-16,27H,10,12H2,1-2H3/b25-16+/t27-/m1/s1.
What are the key properties of (11R,14E)-14-[(5-bromo-2-methoxyphenyl)methylidene]-11-(3-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-[(5-bromo-2-methoxyphenyl)methylidene]-11-(3-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,14E)-14-[(5-bromo-2-methoxyphenyl)methylidene]-11-(3-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 124585174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).