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

C30H26BrN3O2S — CID 124538780

IUPAC(11R,14Z)-14-[[3-bromo-4-(dimethylamino)phenyl]methylidene]-11-(2-methoxyphenyl)-15-thia-12,17-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,16-pentaen-13-one
SMILESCOc1ccccc1[C@H]1C2=C(N=c3s/c(=C\c4ccc(N(C)C)c(Br)c4)c(=O)n31)c1ccccc1CC2
InChIInChI=1S/C30H26BrN3O2S/c1-33(2)24-15-12-18(16-23(24)31)17-26-29(35)34-28(21-10-6-7-11-25(21)36-3)22-14-13-19-8-4-5-9-20(19)27(22)32-30(34)37-26/h4-12,15-17,28H,13-14H2,1-3H3/b26-17-/t28-/m0/s1
InChIKeyOWLMXRAPXIGHJM-ASZNLBCTSA-N
MW572.53 g/mol
LogP5.16
Rot. Bonds4

About (11R,14Z)-14-[[3-bromo-4-(dimethylamino)phenyl]methylidene]-11-(2-methoxyphenyl)-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-bromo-4-(dimethylamino)phenyl]methylidene]-11-(2-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 124538780) has the molecular formula C30H26BrN3O2S and a molecular weight of 572.53 g/mol. Its IUPAC name is (11R,14Z)-14-[[3-bromo-4-(dimethylamino)phenyl]methylidene]-11-(2-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,14Z)-14-[[3-bromo-4-(dimethylamino)phenyl]methylidene]-11-(2-methoxyphenyl)-15-thia-12,17-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,16-pentaen-13-one
PubChem CID124538780
Molecular FormulaC30H26BrN3O2S
Molecular Weight572.53 g/mol
Exact Mass571.09
IUPAC Name(11R,14Z)-14-[[3-bromo-4-(dimethylamino)phenyl]methylidene]-11-(2-methoxyphenyl)-15-thia-12,17-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,16-pentaen-13-one
SMILESCOc1ccccc1[C@H]1C2=C(N=c3s/c(=C\c4ccc(N(C)C)c(Br)c4)c(=O)n31)c1ccccc1CC2
InChIInChI=1S/C30H26BrN3O2S/c1-33(2)24-15-12-18(16-23(24)31)17-26-29(35)34-28(21-10-6-7-11-25(21)36-3)22-14-13-19-8-4-5-9-20(19)27(22)32-30(34)37-26/h4-12,15-17,28H,13-14H2,1-3H3/b26-17-/t28-/m0/s1
InChIKeyOWLMXRAPXIGHJM-ASZNLBCTSA-N
XLogP5.16
TPSA46.83 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500572.53
LogP ≤ 55.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}

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Related Compounds

(11R,14Z)-14-[(3-bromo-4-methoxyphenyl)methylidene]-11-(2-methoxyphenyl)-15-thia-12,17-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,16-pentaen-13-one
CID 124631073
(11R,14Z)-14-[(3,5-dibromo-4-methoxyphenyl)methylidene]-11-(2-methoxyphenyl)-15-thia-12,17-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,16-pentaen-13-one
CID 124596617
(14Z)-14-[(4-bromophenyl)methylidene]-11-(2-methoxyphenyl)-15-thia-12,17-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,16-pentaen-13-one
CID 44838464
(11R,14Z)-14-[(3-bromo-4-ethoxyphenyl)methylidene]-11-(2-methoxyphenyl)-15-thia-12,17-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,16-pentaen-13-one
CID 2069140
14-[(3-bromo-4-ethoxyphenyl)methylidene]-11-(2-methoxyphenyl)-15-thia-12,17-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,16-pentaen-13-one
CID 4293447
(14E)-14-[(4-hydroxy-3-methoxyphenyl)methylidene]-11-(2-methoxyphenyl)-15-thia-12,17-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,16-pentaen-13-one
CID 6306994
(14Z)-11-(2-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 44838454
(11S,14Z)-14-[(3-iodophenyl)methylidene]-11-(2-methoxyphenyl)-15-thia-12,17-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,16-pentaen-13-one
CID 124582950
(11S,14E)-14-[(3-bromo-5-methoxy-4-phenylmethoxyphenyl)methylidene]-11-(2-methoxyphenyl)-15-thia-12,17-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,16-pentaen-13-one
CID 124597117
(11R,14E)-14-[(4-hydroxy-3,5-diiodophenyl)methylidene]-11-(2-methoxyphenyl)-15-thia-12,17-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,16-pentaen-13-one
CID 124597176
14-[(3-bromo-4,5-dimethoxyphenyl)methylidene]-11-(2-chlorophenyl)-15-thia-12,17-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,16-pentaen-13-one
CID 23803756
methyl 4-[[11-(2-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]benzoate
CID 23745544

Frequently Asked Questions

What is the IUPAC name of (11R,14Z)-14-[[3-bromo-4-(dimethylamino)phenyl]methylidene]-11-(2-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,14Z)-14-[[3-bromo-4-(dimethylamino)phenyl]methylidene]-11-(2-methoxyphenyl)-15-thia-12,17-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,16-pentaen-13-one (CID 124538780) is (11R,14Z)-14-[[3-bromo-4-(dimethylamino)phenyl]methylidene]-11-(2-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,14Z)-14-[[3-bromo-4-(dimethylamino)phenyl]methylidene]-11-(2-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,14Z)-14-[[3-bromo-4-(dimethylamino)phenyl]methylidene]-11-(2-methoxyphenyl)-15-thia-12,17-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,16-pentaen-13-one is COc1ccccc1[C@H]1C2=C(N=c3s/c(=C\c4ccc(N(C)C)c(Br)c4)c(=O)n31)c1ccccc1CC2.
What is the InChIKey of (11R,14Z)-14-[[3-bromo-4-(dimethylamino)phenyl]methylidene]-11-(2-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 OWLMXRAPXIGHJM-ASZNLBCTSA-N. The full InChI is InChI=1S/C30H26BrN3O2S/c1-33(2)24-15-12-18(16-23(24)31)17-26-29(35)34-28(21-10-6-7-11-25(21)36-3)22-14-13-19-8-4-5-9-20(19)27(22)32-30(34)37-26/h4-12,15-17,28H,13-14H2,1-3H3/b26-17-/t28-/m0/s1.
What are the key properties of (11R,14Z)-14-[[3-bromo-4-(dimethylamino)phenyl]methylidene]-11-(2-methoxyphenyl)-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-bromo-4-(dimethylamino)phenyl]methylidene]-11-(2-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 572.53 g/mol, XLogP of 5.16, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (11R,14Z)-14-[[3-bromo-4-(dimethylamino)phenyl]methylidene]-11-(2-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 124538780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).