(11R)-11-(4-bromophenyl)-14-[(3-chloro-5-ethoxy-4-prop-2-ynoxyphenyl)methylidene]-15-thia-12,17-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,16-pentaen-13-one

C32H24BrClN2O3S — CID 129444106

IUPAC(11R)-11-(4-bromophenyl)-14-[(3-chloro-5-ethoxy-4-prop-2-ynoxyphenyl)methylidene]-15-thia-12,17-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,16-pentaen-13-one
SMILESC#CCOc1c(Cl)cc(C=c2sc3n(c2=O)[C@H](c2ccc(Br)cc2)C2=C(N=3)c3ccccc3CC2)cc1OCC
InChIInChI=1S/C32H24BrClN2O3S/c1-3-15-39-30-25(34)16-19(17-26(30)38-4-2)18-27-31(37)36-29(21-9-12-22(33)13-10-21)24-14-11-20-7-5-6-8-23(20)28(24)35-32(36)40-27/h1,5-10,12-13,16-18,29H,4,11,14-15H2,2H3/t29-/m1/s1
InChIKeyRHVWWEJAGOSJRQ-GDLZYMKVSA-N
MW631.98 g/mol
LogP6.15
Rot. Bonds6

About (11R)-11-(4-bromophenyl)-14-[(3-chloro-5-ethoxy-4-prop-2-ynoxyphenyl)methylidene]-15-thia-12,17-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,16-pentaen-13-one

(11R)-11-(4-bromophenyl)-14-[(3-chloro-5-ethoxy-4-prop-2-ynoxyphenyl)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 129444106) has the molecular formula C32H24BrClN2O3S and a molecular weight of 631.98 g/mol. Its IUPAC name is (11R)-11-(4-bromophenyl)-14-[(3-chloro-5-ethoxy-4-prop-2-ynoxyphenyl)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)-11-(4-bromophenyl)-14-[(3-chloro-5-ethoxy-4-prop-2-ynoxyphenyl)methylidene]-15-thia-12,17-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,16-pentaen-13-one
PubChem CID129444106
Molecular FormulaC32H24BrClN2O3S
Molecular Weight631.98 g/mol
Exact Mass630.04
IUPAC Name(11R)-11-(4-bromophenyl)-14-[(3-chloro-5-ethoxy-4-prop-2-ynoxyphenyl)methylidene]-15-thia-12,17-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,16-pentaen-13-one
SMILESC#CCOc1c(Cl)cc(C=c2sc3n(c2=O)[C@H](c2ccc(Br)cc2)C2=C(N=3)c3ccccc3CC2)cc1OCC
InChIInChI=1S/C32H24BrClN2O3S/c1-3-15-39-30-25(34)16-19(17-26(30)38-4-2)18-27-31(37)36-29(21-9-12-22(33)13-10-21)24-14-11-20-7-5-6-8-23(20)28(24)35-32(36)40-27/h1,5-10,12-13,16-18,29H,4,11,14-15H2,2H3/t29-/m1/s1
InChIKeyRHVWWEJAGOSJRQ-GDLZYMKVSA-N
XLogP6.15
TPSA52.82 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500631.98
LogP ≤ 56.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (11R)-11-(4-bromophenyl)-14-[(3-chloro-5-ethoxy-4-prop-2-ynoxyphenyl)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,14E)-14-[(3-bromo-4-ethoxyphenyl)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 124596570
(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
(14E)-11-(4-bromophenyl)-14-[(3,5-dibromo-4-prop-2-enoxyphenyl)methylidene]-15-thia-12,17-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,16-pentaen-13-one
CID 11839114
(11R,14E)-14-[(3-bromo-4-ethoxyphenyl)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 124539280
(11S,14E)-14-[(3-bromo-4,5-dimethoxyphenyl)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 124597251
(11R,14E)-14-[(3-bromo-4-ethoxy-5-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 124530849
(11R,14Z)-14-[(3-bromo-4-ethoxy-5-methoxyphenyl)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 124597641
(11S)-14-[(4-ethoxy-3-methoxyphenyl)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 129443136
14-[(4-chlorophenyl)methylidene]-11-(4-ethoxyphenyl)-15-thia-12,17-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,16-pentaen-13-one
CID 23774696
(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
14-[(3-chloro-4-hydroxy-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 23803715
(11S,14E)-11-(4-bromophenyl)-14-[(3-methoxy-4-prop-2-enoxyphenyl)methylidene]-15-thia-12,17-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,16-pentaen-13-one
CID 124538859

Frequently Asked Questions

What is the IUPAC name of (11R)-11-(4-bromophenyl)-14-[(3-chloro-5-ethoxy-4-prop-2-ynoxyphenyl)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)-11-(4-bromophenyl)-14-[(3-chloro-5-ethoxy-4-prop-2-ynoxyphenyl)methylidene]-15-thia-12,17-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,16-pentaen-13-one (CID 129444106) is (11R)-11-(4-bromophenyl)-14-[(3-chloro-5-ethoxy-4-prop-2-ynoxyphenyl)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)-11-(4-bromophenyl)-14-[(3-chloro-5-ethoxy-4-prop-2-ynoxyphenyl)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)-11-(4-bromophenyl)-14-[(3-chloro-5-ethoxy-4-prop-2-ynoxyphenyl)methylidene]-15-thia-12,17-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,16-pentaen-13-one is C#CCOc1c(Cl)cc(C=c2sc3n(c2=O)[C@H](c2ccc(Br)cc2)C2=C(N=3)c3ccccc3CC2)cc1OCC.
What is the InChIKey of (11R)-11-(4-bromophenyl)-14-[(3-chloro-5-ethoxy-4-prop-2-ynoxyphenyl)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 RHVWWEJAGOSJRQ-GDLZYMKVSA-N. The full InChI is InChI=1S/C32H24BrClN2O3S/c1-3-15-39-30-25(34)16-19(17-26(30)38-4-2)18-27-31(37)36-29(21-9-12-22(33)13-10-21)24-14-11-20-7-5-6-8-23(20)28(24)35-32(36)40-27/h1,5-10,12-13,16-18,29H,4,11,14-15H2,2H3/t29-/m1/s1.
What are the key properties of (11R)-11-(4-bromophenyl)-14-[(3-chloro-5-ethoxy-4-prop-2-ynoxyphenyl)methylidene]-15-thia-12,17-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,16-pentaen-13-one?
(11R)-11-(4-bromophenyl)-14-[(3-chloro-5-ethoxy-4-prop-2-ynoxyphenyl)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 631.98 g/mol, XLogP of 6.15, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (11R)-11-(4-bromophenyl)-14-[(3-chloro-5-ethoxy-4-prop-2-ynoxyphenyl)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 129444106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).