(11R,14E)-14-[(5-bromo-2-hydroxy-3-iodophenyl)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

C27H17BrFIN2O2S — CID 124600641

IUPAC(11R,14E)-14-[(5-bromo-2-hydroxy-3-iodophenyl)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
SMILESO=c1/c(=C\c2cc(Br)cc(I)c2O)sc2n1[C@H](c1ccc(F)cc1)C1=C(N=2)c2ccccc2CC1
InChIInChI=1S/C27H17BrFIN2O2S/c28-17-11-16(25(33)21(30)13-17)12-22-26(34)32-24(15-5-8-18(29)9-6-15)20-10-7-14-3-1-2-4-19(14)23(20)31-27(32)35-22/h1-6,8-9,11-13,24,33H,7,10H2/b22-12+/t24-/m1/s1
InChIKeyOYRYNLADLYECNH-SEXPAEGTSA-N
MW659.32 g/mol
LogP5.53
Rot. Bonds2

About (11R,14E)-14-[(5-bromo-2-hydroxy-3-iodophenyl)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

(11R,14E)-14-[(5-bromo-2-hydroxy-3-iodophenyl)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 (PubChem CID 124600641) has the molecular formula C27H17BrFIN2O2S and a molecular weight of 659.32 g/mol. Its IUPAC name is (11R,14E)-14-[(5-bromo-2-hydroxy-3-iodophenyl)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.

Molecular Properties

Compound Name(11R,14E)-14-[(5-bromo-2-hydroxy-3-iodophenyl)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
PubChem CID124600641
Molecular FormulaC27H17BrFIN2O2S
Molecular Weight659.32 g/mol
Exact Mass657.92
IUPAC Name(11R,14E)-14-[(5-bromo-2-hydroxy-3-iodophenyl)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
SMILESO=c1/c(=C\c2cc(Br)cc(I)c2O)sc2n1[C@H](c1ccc(F)cc1)C1=C(N=2)c2ccccc2CC1
InChIInChI=1S/C27H17BrFIN2O2S/c28-17-11-16(25(33)21(30)13-17)12-22-26(34)32-24(15-5-8-18(29)9-6-15)20-10-7-14-3-1-2-4-19(14)23(20)31-27(32)35-22/h1-6,8-9,11-13,24,33H,7,10H2/b22-12+/t24-/m1/s1
InChIKeyOYRYNLADLYECNH-SEXPAEGTSA-N
XLogP5.53
TPSA54.59 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500659.32
LogP ≤ 55.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}

Analyze (11R,14E)-14-[(5-bromo-2-hydroxy-3-iodophenyl)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 with MolForge

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Related Compounds

(11R,14E)-14-[(3,5-dibromo-2-hydroxyphenyl)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 124603906
(11S,14Z)-14-[(5-bromo-2-hydroxy-3-iodophenyl)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 99668344
(11R,14Z)-14-[(5-bromo-2-hydroxyphenyl)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 124557514
(11S,14Z)-14-[(5-bromo-2-hydroxy-3-methoxyphenyl)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 124597259
14-[(3-bromo-2-hydroxy-5-nitrophenyl)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 4921641
(11R,14Z)-11-(4-bromophenyl)-14-[(3,5-dibromo-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 124597304
(11S,14Z)-14-[(3,5-ditert-butyl-4-hydroxyphenyl)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 124581450
(11S,14Z)-14-[(3-bromo-2-hydroxy-5-nitrophenyl)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 124597258
(11S,14E)-11-(3,4-dimethoxyphenyl)-14-[(2-hydroxy-3,5-diiodophenyl)methylidene]-15-thia-12,17-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,16-pentaen-13-one
CID 124597634
(11S,14E)-14-[(3,5-diiodo-4-methoxyphenyl)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 124602646
(14E)-14-[(2-hydroxy-3,5-diiodophenyl)methylidene]-11-(3-nitrophenyl)-15-thia-12,17-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,16-pentaen-13-one
CID 6057852
(11R,14E)-11-(4-chlorophenyl)-14-[(3,5-dichloro-2-hydroxyphenyl)methylidene]-15-thia-12,17-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,16-pentaen-13-one
CID 124584135

Frequently Asked Questions

What is the IUPAC name of (11R,14E)-14-[(5-bromo-2-hydroxy-3-iodophenyl)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?
The IUPAC name of (11R,14E)-14-[(5-bromo-2-hydroxy-3-iodophenyl)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 124600641) is (11R,14E)-14-[(5-bromo-2-hydroxy-3-iodophenyl)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.
What is the SMILES notation for (11R,14E)-14-[(5-bromo-2-hydroxy-3-iodophenyl)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?
The canonical SMILES for (11R,14E)-14-[(5-bromo-2-hydroxy-3-iodophenyl)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 is O=c1/c(=C\c2cc(Br)cc(I)c2O)sc2n1[C@H](c1ccc(F)cc1)C1=C(N=2)c2ccccc2CC1.
What is the InChIKey of (11R,14E)-14-[(5-bromo-2-hydroxy-3-iodophenyl)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?
The InChIKey is OYRYNLADLYECNH-SEXPAEGTSA-N. The full InChI is InChI=1S/C27H17BrFIN2O2S/c28-17-11-16(25(33)21(30)13-17)12-22-26(34)32-24(15-5-8-18(29)9-6-15)20-10-7-14-3-1-2-4-19(14)23(20)31-27(32)35-22/h1-6,8-9,11-13,24,33H,7,10H2/b22-12+/t24-/m1/s1.
What are the key properties of (11R,14E)-14-[(5-bromo-2-hydroxy-3-iodophenyl)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?
(11R,14E)-14-[(5-bromo-2-hydroxy-3-iodophenyl)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 has a molecular weight of 659.32 g/mol, XLogP of 5.53, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (11R,14E)-14-[(5-bromo-2-hydroxy-3-iodophenyl)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 is sourced from PubChem (CID 124600641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).