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

C38H27BrN2O2S — CID 124597354

IUPAC(11R,14Z)-11-(4-bromophenyl)-14-[[3-(naphthalen-1-ylmethoxy)phenyl]methylidene]-15-thia-12,17-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,16-pentaen-13-one
SMILESO=c1/c(=C/c2cccc(OCc3cccc4ccccc34)c2)sc2n1[C@H](c1ccc(Br)cc1)C1=C(N=2)c2ccccc2CC1
InChIInChI=1S/C38H27BrN2O2S/c39-29-18-15-27(16-19-29)36-33-20-17-26-9-2-4-14-32(26)35(33)40-38-41(36)37(42)34(44-38)22-24-7-5-12-30(21-24)43-23-28-11-6-10-25-8-1-3-13-31(25)28/h1-16,18-19,21-22,36H,17,20,23H2/b34-22-/t36-/m1/s1
InChIKeyNTXJQBSPSADOKB-IVNSTHILSA-N
MW655.62 g/mol
LogP7.81
Rot. Bonds5

About (11R,14Z)-11-(4-bromophenyl)-14-[[3-(naphthalen-1-ylmethoxy)phenyl]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-[[3-(naphthalen-1-ylmethoxy)phenyl]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 124597354) has the molecular formula C38H27BrN2O2S and a molecular weight of 655.62 g/mol. Its IUPAC name is (11R,14Z)-11-(4-bromophenyl)-14-[[3-(naphthalen-1-ylmethoxy)phenyl]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-[[3-(naphthalen-1-ylmethoxy)phenyl]methylidene]-15-thia-12,17-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,16-pentaen-13-one
PubChem CID124597354
Molecular FormulaC38H27BrN2O2S
Molecular Weight655.62 g/mol
Exact Mass654.10
IUPAC Name(11R,14Z)-11-(4-bromophenyl)-14-[[3-(naphthalen-1-ylmethoxy)phenyl]methylidene]-15-thia-12,17-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,16-pentaen-13-one
SMILESO=c1/c(=C/c2cccc(OCc3cccc4ccccc34)c2)sc2n1[C@H](c1ccc(Br)cc1)C1=C(N=2)c2ccccc2CC1
InChIInChI=1S/C38H27BrN2O2S/c39-29-18-15-27(16-19-29)36-33-20-17-26-9-2-4-14-32(26)35(33)40-38-41(36)37(42)34(44-38)22-24-7-5-12-30(21-24)43-23-28-11-6-10-25-8-1-3-13-31(25)28/h1-16,18-19,21-22,36H,17,20,23H2/b34-22-/t36-/m1/s1
InChIKeyNTXJQBSPSADOKB-IVNSTHILSA-N
XLogP7.81
TPSA43.59 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500655.62
LogP ≤ 57.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze (11R,14Z)-11-(4-bromophenyl)-14-[[3-(naphthalen-1-ylmethoxy)phenyl]methylidene]-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

(11S,14Z)-11-(4-methoxyphenyl)-14-[[3-(naphthalen-1-ylmethoxy)phenyl]methylidene]-15-thia-12,17-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,16-pentaen-13-one
CID 124539042
(11R,14E)-11-(4-bromophenyl)-14-[[3-[(4-chlorophenyl)methoxy]phenyl]methylidene]-15-thia-12,17-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,16-pentaen-13-one
CID 124597323
(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
(11R,14E)-11-(3,4-dimethoxyphenyl)-14-[[4-(naphthalen-1-ylmethoxy)phenyl]methylidene]-15-thia-12,17-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,16-pentaen-13-one
CID 124597684
(11R,14E)-14-[[3-bromo-5-methoxy-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 99652650
(11R,14Z)-11-(4-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 124582889
(11R,14E)-11-(4-bromophenyl)-14-[[4-[(2,4-dichlorophenyl)methoxy]phenyl]methylidene]-15-thia-12,17-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,16-pentaen-13-one
CID 124597329
(14Z)-11-(4-fluorophenyl)-14-[[2-(naphthalen-1-ylmethoxy)phenyl]methylidene]-15-thia-12,17-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,16-pentaen-13-one
CID 6018652
(14E)-11-(4-bromophenyl)-14-[(3,5-dibromo-4-prop-2-enoxyphenyl)methylidene]-15-thia-12,17-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,16-pentaen-13-one
CID 11839114
(11R,14E)-14-[[3-bromo-4-[(4-bromophenyl)methoxy]phenyl]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 124597277
2-[3-[[11-(4-chlorophenyl)-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]phenoxy]acetic acid
CID 23861724
14-[(3-methoxyphenyl)methylidene]-11-phenyl-15-thia-12,17-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,16-pentaen-13-one
CID 23832509

Frequently Asked Questions

What is the IUPAC name of (11R,14Z)-11-(4-bromophenyl)-14-[[3-(naphthalen-1-ylmethoxy)phenyl]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-[[3-(naphthalen-1-ylmethoxy)phenyl]methylidene]-15-thia-12,17-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,16-pentaen-13-one (CID 124597354) is (11R,14Z)-11-(4-bromophenyl)-14-[[3-(naphthalen-1-ylmethoxy)phenyl]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-[[3-(naphthalen-1-ylmethoxy)phenyl]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-[[3-(naphthalen-1-ylmethoxy)phenyl]methylidene]-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/c2cccc(OCc3cccc4ccccc34)c2)sc2n1[C@H](c1ccc(Br)cc1)C1=C(N=2)c2ccccc2CC1.
What is the InChIKey of (11R,14Z)-11-(4-bromophenyl)-14-[[3-(naphthalen-1-ylmethoxy)phenyl]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 NTXJQBSPSADOKB-IVNSTHILSA-N. The full InChI is InChI=1S/C38H27BrN2O2S/c39-29-18-15-27(16-19-29)36-33-20-17-26-9-2-4-14-32(26)35(33)40-38-41(36)37(42)34(44-38)22-24-7-5-12-30(21-24)43-23-28-11-6-10-25-8-1-3-13-31(25)28/h1-16,18-19,21-22,36H,17,20,23H2/b34-22-/t36-/m1/s1.
What are the key properties of (11R,14Z)-11-(4-bromophenyl)-14-[[3-(naphthalen-1-ylmethoxy)phenyl]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-[[3-(naphthalen-1-ylmethoxy)phenyl]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 655.62 g/mol, XLogP of 7.81, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (11R,14Z)-11-(4-bromophenyl)-14-[[3-(naphthalen-1-ylmethoxy)phenyl]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 124597354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).