(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

C36H28BrClN2O3S — CID 124597399

About (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

(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 (PubChem CID 124597399) has the molecular formula C36H28BrClN2O3S and a molecular weight of 684.06 g/mol. Its IUPAC name is (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.

Molecular Properties

• Compound Name: (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
• PubChem CID: 124597399
• Molecular Formula: C36H28BrClN2O3S
• Molecular Weight: 684.06 g/mol
• Exact Mass: 682.07
• IUPAC Name: (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
• SMILES: CCOc1cc(/C=c2\sc3n(c2=O)[C@H](c2ccc(Br)cc2)C2=C(N=3)c3ccccc3CC2)ccc1OCc1ccc(Cl)cc1
• InChI: InChI=1S/C36H28BrClN2O3S/c1-2-42-31-19-23(9-18-30(31)43-21-22-7-15-27(38)16-8-22)20-32-35(41)40-34(25-10-13-26(37)14-11-25)29-17-12-24-5-3-4-6-28(24)33(29)39-36(40)44-32/h3-11,13-16,18-20,34H,2,12,17,21H2,1H3/b32-20-/t34-/m1/s1
• InChIKey: WLRXVIVMKUCPJM-IKHSWBDUSA-N
• XLogP: 7.71
• TPSA: 52.82 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	684.06
LogP ≤ 5	7.71
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of (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?

The IUPAC name of (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) is (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.

What is the SMILES notation for (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?

The canonical SMILES for (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 is CCOc1cc(/C=c2\sc3n(c2=O)[C@H](c2ccc(Br)cc2)C2=C(N=3)c3ccccc3CC2)ccc1OCc1ccc(Cl)cc1.

What is the InChIKey of (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?

The InChIKey is WLRXVIVMKUCPJM-IKHSWBDUSA-N. The full InChI is InChI=1S/C36H28BrClN2O3S/c1-2-42-31-19-23(9-18-30(31)43-21-22-7-15-27(38)16-8-22)20-32-35(41)40-34(25-10-13-26(37)14-11-25)29-17-12-24-5-3-4-6-28(24)33(29)39-36(40)44-32/h3-11,13-16,18-20,34H,2,12,17,21H2,1H3/b32-20-/t34-/m1/s1.

What are the key properties of (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?

(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 has a molecular weight of 684.06 g/mol, XLogP of 7.71, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (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 is sourced from PubChem (CID 124597399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).