(11R)-14-[[5-(2-bromo-4-methylphenyl)furan-2-yl]methylidene]-11-(3-fluorophenyl)-15-thia-12,17-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,16-pentaen-13-one

C32H22BrFN2O2S — CID 129443649

IUPAC(11R)-14-[[5-(2-bromo-4-methylphenyl)furan-2-yl]methylidene]-11-(3-fluorophenyl)-15-thia-12,17-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,16-pentaen-13-one
SMILESCc1ccc(-c2ccc(C=c3sc4n(c3=O)[C@H](c3cccc(F)c3)C3=C(N=4)c4ccccc4CC3)o2)c(Br)c1
InChIInChI=1S/C32H22BrFN2O2S/c1-18-9-12-24(26(33)15-18)27-14-11-22(38-27)17-28-31(37)36-30(20-6-4-7-21(34)16-20)25-13-10-19-5-2-3-8-23(19)29(25)35-32(36)39-28/h2-9,11-12,14-17,30H,10,13H2,1H3/t30-/m1/s1
InChIKeyOUJFAZXHTFGTTA-SSEXGKCCSA-N
MW597.51 g/mol
LogP6.79
Rot. Bonds3

About (11R)-14-[[5-(2-bromo-4-methylphenyl)furan-2-yl]methylidene]-11-(3-fluorophenyl)-15-thia-12,17-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,16-pentaen-13-one

(11R)-14-[[5-(2-bromo-4-methylphenyl)furan-2-yl]methylidene]-11-(3-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 129443649) has the molecular formula C32H22BrFN2O2S and a molecular weight of 597.51 g/mol. Its IUPAC name is (11R)-14-[[5-(2-bromo-4-methylphenyl)furan-2-yl]methylidene]-11-(3-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)-14-[[5-(2-bromo-4-methylphenyl)furan-2-yl]methylidene]-11-(3-fluorophenyl)-15-thia-12,17-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,16-pentaen-13-one
PubChem CID129443649
Molecular FormulaC32H22BrFN2O2S
Molecular Weight597.51 g/mol
Exact Mass596.06
IUPAC Name(11R)-14-[[5-(2-bromo-4-methylphenyl)furan-2-yl]methylidene]-11-(3-fluorophenyl)-15-thia-12,17-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,16-pentaen-13-one
SMILESCc1ccc(-c2ccc(C=c3sc4n(c3=O)[C@H](c3cccc(F)c3)C3=C(N=4)c4ccccc4CC3)o2)c(Br)c1
InChIInChI=1S/C32H22BrFN2O2S/c1-18-9-12-24(26(33)15-18)27-14-11-22(38-27)17-28-31(37)36-30(20-6-4-7-21(34)16-20)25-13-10-19-5-2-3-8-23(19)29(25)35-32(36)39-28/h2-9,11-12,14-17,30H,10,13H2,1H3/t30-/m1/s1
InChIKeyOUJFAZXHTFGTTA-SSEXGKCCSA-N
XLogP6.79
TPSA47.50 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500597.51
LogP ≤ 56.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze (11R)-14-[[5-(2-bromo-4-methylphenyl)furan-2-yl]methylidene]-11-(3-fluorophenyl)-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

14-[[5-(2-bromo-4-methylphenyl)furan-2-yl]methylidene]-11-thiophen-2-yl-15-thia-12,17-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,16-pentaen-13-one
CID 4872294
(14Z)-14-[[5-(2-bromo-4-methylphenyl)furan-2-yl]methylidene]-11-thiophen-2-yl-15-thia-12,17-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,16-pentaen-13-one
CID 6222683
(11R,14Z)-14-[[5-(2-bromo-4-nitrophenyl)furan-2-yl]methylidene]-11-(3,4-dimethoxyphenyl)-15-thia-12,17-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,16-pentaen-13-one
CID 124597625
(11S,14E)-11-(4-fluorophenyl)-14-[[5-(2-methyl-4-nitrophenyl)furan-2-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 124531160
14-[(5-methylfuran-2-yl)methylidene]-11-(4-methylphenyl)-15-thia-12,17-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,16-pentaen-13-one
CID 3767414
(11S,14Z)-11-(4-bromophenyl)-14-[[5-(5-chloro-2-methylphenyl)furan-2-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 124538841
(14Z)-11-phenyl-14-[[5-[3-(trifluoromethyl)phenyl]furan-2-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 6514174
3-[5-[(E)-[(11R)-13-oxo-11-phenyl-15-thia-12,17-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,16-pentaen-14-ylidene]methyl]furan-2-yl]benzoic acid
CID 124539259
2-[5-[(Z)-[11-(4-bromophenyl)-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]furan-2-yl]benzoic acid
CID 6522876
4-[[11-(3-fluorophenyl)-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]benzoic acid
CID 3959811
(11R,14E)-14-[[5-(2-chloro-4-nitrophenyl)furan-2-yl]methylidene]-11-(3-methoxyphenyl)-15-thia-12,17-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,16-pentaen-13-one
CID 124531381
(11R,14E)-11-(2-methoxyphenyl)-14-[[5-(4-methyl-2-nitrophenyl)furan-2-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 124538682

Frequently Asked Questions

What is the IUPAC name of (11R)-14-[[5-(2-bromo-4-methylphenyl)furan-2-yl]methylidene]-11-(3-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)-14-[[5-(2-bromo-4-methylphenyl)furan-2-yl]methylidene]-11-(3-fluorophenyl)-15-thia-12,17-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,16-pentaen-13-one (CID 129443649) is (11R)-14-[[5-(2-bromo-4-methylphenyl)furan-2-yl]methylidene]-11-(3-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)-14-[[5-(2-bromo-4-methylphenyl)furan-2-yl]methylidene]-11-(3-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)-14-[[5-(2-bromo-4-methylphenyl)furan-2-yl]methylidene]-11-(3-fluorophenyl)-15-thia-12,17-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,16-pentaen-13-one is Cc1ccc(-c2ccc(C=c3sc4n(c3=O)[C@H](c3cccc(F)c3)C3=C(N=4)c4ccccc4CC3)o2)c(Br)c1.
What is the InChIKey of (11R)-14-[[5-(2-bromo-4-methylphenyl)furan-2-yl]methylidene]-11-(3-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 OUJFAZXHTFGTTA-SSEXGKCCSA-N. The full InChI is InChI=1S/C32H22BrFN2O2S/c1-18-9-12-24(26(33)15-18)27-14-11-22(38-27)17-28-31(37)36-30(20-6-4-7-21(34)16-20)25-13-10-19-5-2-3-8-23(19)29(25)35-32(36)39-28/h2-9,11-12,14-17,30H,10,13H2,1H3/t30-/m1/s1.
What are the key properties of (11R)-14-[[5-(2-bromo-4-methylphenyl)furan-2-yl]methylidene]-11-(3-fluorophenyl)-15-thia-12,17-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,16-pentaen-13-one?
(11R)-14-[[5-(2-bromo-4-methylphenyl)furan-2-yl]methylidene]-11-(3-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 597.51 g/mol, XLogP of 6.79, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (11R)-14-[[5-(2-bromo-4-methylphenyl)furan-2-yl]methylidene]-11-(3-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 129443649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).