(11R)-14-[(6-bromo-1,3-benzodioxol-5-yl)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

C28H18BrClN2O3S — CID 129443142

IUPAC(11R)-14-[(6-bromo-1,3-benzodioxol-5-yl)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
SMILESO=c1c(=Cc2cc3c(cc2Br)OCO3)sc2n1[C@@H](c1ccccc1Cl)C1=C(N=2)c2ccccc2CC1
InChIInChI=1S/C28H18BrClN2O3S/c29-20-13-23-22(34-14-35-23)11-16(20)12-24-27(33)32-26(18-7-3-4-8-21(18)30)19-10-9-15-5-1-2-6-17(15)25(19)31-28(32)36-24/h1-8,11-13,26H,9-10,14H2/t26-/m0/s1
InChIKeyLHKPHXSASWBEJU-SANMLTNESA-N
MW577.89 g/mol
LogP5.46
Rot. Bonds2

About (11R)-14-[(6-bromo-1,3-benzodioxol-5-yl)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

(11R)-14-[(6-bromo-1,3-benzodioxol-5-yl)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 (PubChem CID 129443142) has the molecular formula C28H18BrClN2O3S and a molecular weight of 577.89 g/mol. Its IUPAC name is (11R)-14-[(6-bromo-1,3-benzodioxol-5-yl)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.

Molecular Properties

Compound Name(11R)-14-[(6-bromo-1,3-benzodioxol-5-yl)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
PubChem CID129443142
Molecular FormulaC28H18BrClN2O3S
Molecular Weight577.89 g/mol
Exact Mass575.99
IUPAC Name(11R)-14-[(6-bromo-1,3-benzodioxol-5-yl)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
SMILESO=c1c(=Cc2cc3c(cc2Br)OCO3)sc2n1[C@@H](c1ccccc1Cl)C1=C(N=2)c2ccccc2CC1
InChIInChI=1S/C28H18BrClN2O3S/c29-20-13-23-22(34-14-35-23)11-16(20)12-24-27(33)32-26(18-7-3-4-8-21(18)30)19-10-9-15-5-1-2-6-17(15)25(19)31-28(32)36-24/h1-8,11-13,26H,9-10,14H2/t26-/m0/s1
InChIKeyLHKPHXSASWBEJU-SANMLTNESA-N
XLogP5.46
TPSA52.82 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500577.89
LogP ≤ 55.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze (11R)-14-[(6-bromo-1,3-benzodioxol-5-yl)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 with MolForge

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Related Compounds

(14Z)-11-(2-chlorophenyl)-14-[(2-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 6311615
(14Z)-14-[[4-(1,3-benzodioxol-5-ylmethoxy)phenyl]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 22307220
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
11-(2-chlorophenyl)-14-[(2,3-dimethoxyphenyl)methylidene]-15-thia-12,17-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,16-pentaen-13-one
CID 23803762
(11R,14E)-14-[(5-bromo-2-hydroxy-3-nitrophenyl)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 98155703
(11S)-11-(2,4-dichlorophenyl)-14-[(2-iodophenyl)methylidene]-15-thia-12,17-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,16-pentaen-13-one
CID 129441738
(14Z)-11-(2-chlorophenyl)-14-[[2,5-dimethyl-1-(4-methylphenyl)pyrrol-3-yl]methylidene]-15-thia-12,17-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,16-pentaen-13-one
CID 6177866
11-(2-chlorophenyl)-14-[[4-(diethylamino)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 23972749
(11R,14E)-11-(2-chlorophenyl)-14-[(4-hydroxy-3,5-dinitrophenyl)methylidene]-15-thia-12,17-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,16-pentaen-13-one
CID 2720647
11-(2-chlorophenyl)-14-[[2,5-dimethyl-1-(4-nitrophenyl)pyrrol-3-yl]methylidene]-15-thia-12,17-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,16-pentaen-13-one
CID 4256790
(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
(11S,14Z)-14-[(2-bromo-5-methoxyphenyl)methylidene]-11-(4-methoxyphenyl)-15-thia-12,17-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,16-pentaen-13-one
CID 124584780

Frequently Asked Questions

What is the IUPAC name of (11R)-14-[(6-bromo-1,3-benzodioxol-5-yl)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?
The IUPAC name of (11R)-14-[(6-bromo-1,3-benzodioxol-5-yl)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 129443142) is (11R)-14-[(6-bromo-1,3-benzodioxol-5-yl)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.
What is the SMILES notation for (11R)-14-[(6-bromo-1,3-benzodioxol-5-yl)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?
The canonical SMILES for (11R)-14-[(6-bromo-1,3-benzodioxol-5-yl)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 is O=c1c(=Cc2cc3c(cc2Br)OCO3)sc2n1[C@@H](c1ccccc1Cl)C1=C(N=2)c2ccccc2CC1.
What is the InChIKey of (11R)-14-[(6-bromo-1,3-benzodioxol-5-yl)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?
The InChIKey is LHKPHXSASWBEJU-SANMLTNESA-N. The full InChI is InChI=1S/C28H18BrClN2O3S/c29-20-13-23-22(34-14-35-23)11-16(20)12-24-27(33)32-26(18-7-3-4-8-21(18)30)19-10-9-15-5-1-2-6-17(15)25(19)31-28(32)36-24/h1-8,11-13,26H,9-10,14H2/t26-/m0/s1.
What are the key properties of (11R)-14-[(6-bromo-1,3-benzodioxol-5-yl)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?
(11R)-14-[(6-bromo-1,3-benzodioxol-5-yl)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 has a molecular weight of 577.89 g/mol, XLogP of 5.46, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (11R)-14-[(6-bromo-1,3-benzodioxol-5-yl)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 is sourced from PubChem (CID 129443142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).