(2R,5S,6R)-6-(4-bromophenyl)-10-chloro-3-methylidene-5-phenyl-7-oxa-12-azatricyclo[6.4.0.02,6]dodeca-1(8),9,11-trien-2-ol

C23H17BrClNO2 — CID 129138488

IUPAC(2R,5S,6R)-6-(4-bromophenyl)-10-chloro-3-methylidene-5-phenyl-7-oxa-12-azatricyclo[6.4.0.02,6]dodeca-1(8),9,11-trien-2-ol
SMILESC=C1C[C@@H](c2ccccc2)[C@]2(c3ccc(Br)cc3)Oc3cc(Cl)cnc3[C@]12O
InChIInChI=1S/C23H17BrClNO2/c1-14-11-19(15-5-3-2-4-6-15)23(16-7-9-17(24)10-8-16)22(14,27)21-20(28-23)12-18(25)13-26-21/h2-10,12-13,19,27H,1,11H2/t19-,22+,23-/m0/s1
InChIKeyZDHYUISUTIHDKE-PMOQBDJRSA-N
MW454.75 g/mol
LogP5.72
Rot. Bonds2

About (2R,5S,6R)-6-(4-bromophenyl)-10-chloro-3-methylidene-5-phenyl-7-oxa-12-azatricyclo[6.4.0.02,6]dodeca-1(8),9,11-trien-2-ol

(2R,5S,6R)-6-(4-bromophenyl)-10-chloro-3-methylidene-5-phenyl-7-oxa-12-azatricyclo[6.4.0.02,6]dodeca-1(8),9,11-trien-2-ol (PubChem CID 129138488) has the molecular formula C23H17BrClNO2 and a molecular weight of 454.75 g/mol. Its IUPAC name is (2R,5S,6R)-6-(4-bromophenyl)-10-chloro-3-methylidene-5-phenyl-7-oxa-12-azatricyclo[6.4.0.02,6]dodeca-1(8),9,11-trien-2-ol.

Molecular Properties

Compound Name(2R,5S,6R)-6-(4-bromophenyl)-10-chloro-3-methylidene-5-phenyl-7-oxa-12-azatricyclo[6.4.0.02,6]dodeca-1(8),9,11-trien-2-ol
PubChem CID129138488
Molecular FormulaC23H17BrClNO2
Molecular Weight454.75 g/mol
Exact Mass453.01
IUPAC Name(2R,5S,6R)-6-(4-bromophenyl)-10-chloro-3-methylidene-5-phenyl-7-oxa-12-azatricyclo[6.4.0.02,6]dodeca-1(8),9,11-trien-2-ol
SMILESC=C1C[C@@H](c2ccccc2)[C@]2(c3ccc(Br)cc3)Oc3cc(Cl)cnc3[C@]12O
InChIInChI=1S/C23H17BrClNO2/c1-14-11-19(15-5-3-2-4-6-15)23(16-7-9-17(24)10-8-16)22(14,27)21-20(28-23)12-18(25)13-26-21/h2-10,12-13,19,27H,1,11H2/t19-,22+,23-/m0/s1
InChIKeyZDHYUISUTIHDKE-PMOQBDJRSA-N
XLogP5.72
TPSA42.35 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500454.75
LogP ≤ 55.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2R,5S,6R)-6-(4-bromophenyl)-10-chloro-3-methylidene-5-phenyl-7-oxa-12-azatricyclo[6.4.0.02,6]dodeca-1(8),9,11-trien-2-ol?
The IUPAC name of (2R,5S,6R)-6-(4-bromophenyl)-10-chloro-3-methylidene-5-phenyl-7-oxa-12-azatricyclo[6.4.0.02,6]dodeca-1(8),9,11-trien-2-ol (CID 129138488) is (2R,5S,6R)-6-(4-bromophenyl)-10-chloro-3-methylidene-5-phenyl-7-oxa-12-azatricyclo[6.4.0.02,6]dodeca-1(8),9,11-trien-2-ol.
What is the SMILES notation for (2R,5S,6R)-6-(4-bromophenyl)-10-chloro-3-methylidene-5-phenyl-7-oxa-12-azatricyclo[6.4.0.02,6]dodeca-1(8),9,11-trien-2-ol?
The canonical SMILES for (2R,5S,6R)-6-(4-bromophenyl)-10-chloro-3-methylidene-5-phenyl-7-oxa-12-azatricyclo[6.4.0.02,6]dodeca-1(8),9,11-trien-2-ol is C=C1C[C@@H](c2ccccc2)[C@]2(c3ccc(Br)cc3)Oc3cc(Cl)cnc3[C@]12O.
What is the InChIKey of (2R,5S,6R)-6-(4-bromophenyl)-10-chloro-3-methylidene-5-phenyl-7-oxa-12-azatricyclo[6.4.0.02,6]dodeca-1(8),9,11-trien-2-ol?
The InChIKey is ZDHYUISUTIHDKE-PMOQBDJRSA-N. The full InChI is InChI=1S/C23H17BrClNO2/c1-14-11-19(15-5-3-2-4-6-15)23(16-7-9-17(24)10-8-16)22(14,27)21-20(28-23)12-18(25)13-26-21/h2-10,12-13,19,27H,1,11H2/t19-,22+,23-/m0/s1.
What are the key properties of (2R,5S,6R)-6-(4-bromophenyl)-10-chloro-3-methylidene-5-phenyl-7-oxa-12-azatricyclo[6.4.0.02,6]dodeca-1(8),9,11-trien-2-ol?
(2R,5S,6R)-6-(4-bromophenyl)-10-chloro-3-methylidene-5-phenyl-7-oxa-12-azatricyclo[6.4.0.02,6]dodeca-1(8),9,11-trien-2-ol has a molecular weight of 454.75 g/mol, XLogP of 5.72, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,5S,6R)-6-(4-bromophenyl)-10-chloro-3-methylidene-5-phenyl-7-oxa-12-azatricyclo[6.4.0.02,6]dodeca-1(8),9,11-trien-2-ol is sourced from PubChem (CID 129138488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).