(11R,14Z)-14-[[3,5-dibromo-4-(naphthalen-1-ylmethoxy)phenyl]methylidene]-11-(4-fluorophenyl)-15-thia-12,17-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,16-pentaen-13-one

C38H25Br2FN2O2S — CID 99686292

About (11R,14Z)-14-[[3,5-dibromo-4-(naphthalen-1-ylmethoxy)phenyl]methylidene]-11-(4-fluorophenyl)-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-[[3,5-dibromo-4-(naphthalen-1-ylmethoxy)phenyl]methylidene]-11-(4-fluorophenyl)-15-thia-12,17-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,16-pentaen-13-one (PubChem CID 99686292) has the molecular formula C38H25Br2FN2O2S and a molecular weight of 752.50 g/mol. Its IUPAC name is (11R,14Z)-14-[[3,5-dibromo-4-(naphthalen-1-ylmethoxy)phenyl]methylidene]-11-(4-fluorophenyl)-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-[[3,5-dibromo-4-(naphthalen-1-ylmethoxy)phenyl]methylidene]-11-(4-fluorophenyl)-15-thia-12,17-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,16-pentaen-13-one
• PubChem CID: 99686292
• Molecular Formula: C38H25Br2FN2O2S
• Molecular Weight: 752.50 g/mol
• Exact Mass: 750.00
• IUPAC Name: (11R,14Z)-14-[[3,5-dibromo-4-(naphthalen-1-ylmethoxy)phenyl]methylidene]-11-(4-fluorophenyl)-15-thia-12,17-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,16-pentaen-13-one
• SMILES: O=c1/c(=C/c2cc(Br)c(OCc3cccc4ccccc34)c(Br)c2)sc2n1[C@H](c1ccc(F)cc1)C1=C(N=2)c2ccccc2CC1
• InChI: InChI=1S/C38H25Br2FN2O2S/c39-31-18-22(19-32(40)36(31)45-21-26-9-5-8-23-6-1-3-10-28(23)26)20-33-37(44)43-35(25-12-15-27(41)16-13-25)30-17-14-24-7-2-4-11-29(24)34(30)42-38(43)46-33/h1-13,15-16,18-20,35H,14,17,21H2/b33-20-/t35-/m1/s1
• InChIKey: PVMKKMASSYIJJB-RPNYXGFOSA-N
• XLogP: 8.72
• TPSA: 43.59 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	752.50
LogP ≤ 5	8.72
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of (11R,14Z)-14-[[3,5-dibromo-4-(naphthalen-1-ylmethoxy)phenyl]methylidene]-11-(4-fluorophenyl)-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-[[3,5-dibromo-4-(naphthalen-1-ylmethoxy)phenyl]methylidene]-11-(4-fluorophenyl)-15-thia-12,17-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,16-pentaen-13-one (CID 99686292) is (11R,14Z)-14-[[3,5-dibromo-4-(naphthalen-1-ylmethoxy)phenyl]methylidene]-11-(4-fluorophenyl)-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-[[3,5-dibromo-4-(naphthalen-1-ylmethoxy)phenyl]methylidene]-11-(4-fluorophenyl)-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-[[3,5-dibromo-4-(naphthalen-1-ylmethoxy)phenyl]methylidene]-11-(4-fluorophenyl)-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/c2cc(Br)c(OCc3cccc4ccccc34)c(Br)c2)sc2n1[C@H](c1ccc(F)cc1)C1=C(N=2)c2ccccc2CC1.

What is the InChIKey of (11R,14Z)-14-[[3,5-dibromo-4-(naphthalen-1-ylmethoxy)phenyl]methylidene]-11-(4-fluorophenyl)-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 PVMKKMASSYIJJB-RPNYXGFOSA-N. The full InChI is InChI=1S/C38H25Br2FN2O2S/c39-31-18-22(19-32(40)36(31)45-21-26-9-5-8-23-6-1-3-10-28(23)26)20-33-37(44)43-35(25-12-15-27(41)16-13-25)30-17-14-24-7-2-4-11-29(24)34(30)42-38(43)46-33/h1-13,15-16,18-20,35H,14,17,21H2/b33-20-/t35-/m1/s1.

What are the key properties of (11R,14Z)-14-[[3,5-dibromo-4-(naphthalen-1-ylmethoxy)phenyl]methylidene]-11-(4-fluorophenyl)-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-[[3,5-dibromo-4-(naphthalen-1-ylmethoxy)phenyl]methylidene]-11-(4-fluorophenyl)-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 752.50 g/mol, XLogP of 8.72, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (11R,14Z)-14-[[3,5-dibromo-4-(naphthalen-1-ylmethoxy)phenyl]methylidene]-11-(4-fluorophenyl)-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 99686292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).