(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

C34H24BrClN2O2S — CID 124597323

IUPAC(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
SMILESO=c1/c(=C\c2cccc(OCc3ccc(Cl)cc3)c2)sc2n1[C@H](c1ccc(Br)cc1)C1=C(N=2)c2ccccc2CC1
InChIInChI=1S/C34H24BrClN2O2S/c35-25-13-10-24(11-14-25)32-29-17-12-23-5-1-2-7-28(23)31(29)37-34-38(32)33(39)30(41-34)19-22-4-3-6-27(18-22)40-20-21-8-15-26(36)16-9-21/h1-11,13-16,18-19,32H,12,17,20H2/b30-19+/t32-/m1/s1
InChIKeyJDPAHAZZWSONML-GSTVVXAASA-N
MW640.00 g/mol
LogP7.31
Rot. Bonds5

About (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

(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 (PubChem CID 124597323) has the molecular formula C34H24BrClN2O2S and a molecular weight of 640.00 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID124597323
Molecular FormulaC34H24BrClN2O2S
Molecular Weight640.00 g/mol
Exact Mass638.04
IUPAC Name(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
SMILESO=c1/c(=C\c2cccc(OCc3ccc(Cl)cc3)c2)sc2n1[C@H](c1ccc(Br)cc1)C1=C(N=2)c2ccccc2CC1
InChIInChI=1S/C34H24BrClN2O2S/c35-25-13-10-24(11-14-25)32-29-17-12-23-5-1-2-7-28(23)31(29)37-34-38(32)33(39)30(41-34)19-22-4-3-6-27(18-22)40-20-21-8-15-26(36)16-9-21/h1-11,13-16,18-19,32H,12,17,20H2/b30-19+/t32-/m1/s1
InChIKeyJDPAHAZZWSONML-GSTVVXAASA-N
XLogP7.31
TPSA43.59 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500640.00
LogP ≤ 57.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze (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 with MolForge

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Related Compounds

(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
(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
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
(11S,14Z)-11-(4-bromophenyl)-14-[[4-[(3,4-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 124597490
11-(4-chlorophenyl)-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 23803742
(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
(14Z)-14-[[3-bromo-4-[(4-chlorophenyl)methoxy]phenyl]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 6526590
(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
(11S,14E)-14-[[4-(1,3-benzodioxol-5-ylmethoxy)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 124597470
14-[(3-bromo-4-methylphenyl)methylidene]-11-(4-chlorophenyl)-15-thia-12,17-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,16-pentaen-13-one
CID 23745508
(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
(11S,14E)-11-(4-bromophenyl)-14-[(3,5-dibromo-2-phenylmethoxyphenyl)methylidene]-15-thia-12,17-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,16-pentaen-13-one
CID 124597477

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is O=c1/c(=C\c2cccc(OCc3ccc(Cl)cc3)c2)sc2n1[C@H](c1ccc(Br)cc1)C1=C(N=2)c2ccccc2CC1.
What is the InChIKey of (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?
The InChIKey is JDPAHAZZWSONML-GSTVVXAASA-N. The full InChI is InChI=1S/C34H24BrClN2O2S/c35-25-13-10-24(11-14-25)32-29-17-12-23-5-1-2-7-28(23)31(29)37-34-38(32)33(39)30(41-34)19-22-4-3-6-27(18-22)40-20-21-8-15-26(36)16-9-21/h1-11,13-16,18-19,32H,12,17,20H2/b30-19+/t32-/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 640.00 g/mol, XLogP of 7.31, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 124597323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).