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

C23H15BrClNO3 — CID 129138527

IUPAC(2R,5R,6R)-6-(4-bromophenyl)-10-chloro-2-hydroxy-4-methylidene-5-phenyl-7-oxa-12-azatricyclo[6.4.0.02,6]dodeca-1(8),9,11-trien-3-one
SMILESC=C1C(=O)[C@@]2(O)c3ncc(Cl)cc3O[C@@]2(c2ccc(Br)cc2)[C@@H]1c1ccccc1
InChIInChI=1S/C23H15BrClNO3/c1-13-19(14-5-3-2-4-6-14)23(15-7-9-16(24)10-8-15)22(28,21(13)27)20-18(29-23)11-17(25)12-26-20/h2-12,19,28H,1H2/t19-,22-,23-/m0/s1
InChIKeyOQSUPJBHGWCHQL-VJBMBRPKSA-N
MW468.73 g/mol
LogP4.90
Rot. Bonds2

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

(2R,5R,6R)-6-(4-bromophenyl)-10-chloro-2-hydroxy-4-methylidene-5-phenyl-7-oxa-12-azatricyclo[6.4.0.02,6]dodeca-1(8),9,11-trien-3-one (PubChem CID 129138527) has the molecular formula C23H15BrClNO3 and a molecular weight of 468.73 g/mol. Its IUPAC name is (2R,5R,6R)-6-(4-bromophenyl)-10-chloro-2-hydroxy-4-methylidene-5-phenyl-7-oxa-12-azatricyclo[6.4.0.02,6]dodeca-1(8),9,11-trien-3-one.

Molecular Properties

Compound Name(2R,5R,6R)-6-(4-bromophenyl)-10-chloro-2-hydroxy-4-methylidene-5-phenyl-7-oxa-12-azatricyclo[6.4.0.02,6]dodeca-1(8),9,11-trien-3-one
PubChem CID129138527
Molecular FormulaC23H15BrClNO3
Molecular Weight468.73 g/mol
Exact Mass466.99
IUPAC Name(2R,5R,6R)-6-(4-bromophenyl)-10-chloro-2-hydroxy-4-methylidene-5-phenyl-7-oxa-12-azatricyclo[6.4.0.02,6]dodeca-1(8),9,11-trien-3-one
SMILESC=C1C(=O)[C@@]2(O)c3ncc(Cl)cc3O[C@@]2(c2ccc(Br)cc2)[C@@H]1c1ccccc1
InChIInChI=1S/C23H15BrClNO3/c1-13-19(14-5-3-2-4-6-14)23(15-7-9-16(24)10-8-15)22(28,21(13)27)20-18(29-23)11-17(25)12-26-20/h2-12,19,28H,1H2/t19-,22-,23-/m0/s1
InChIKeyOQSUPJBHGWCHQL-VJBMBRPKSA-N
XLogP4.90
TPSA59.42 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.73
LogP ≤ 54.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2R,5R,6R)-6-(4-bromophenyl)-10-chloro-2-hydroxy-4-methylidene-5-phenyl-7-oxa-12-azatricyclo[6.4.0.02,6]dodeca-1(8),9,11-trien-3-one?
The IUPAC name of (2R,5R,6R)-6-(4-bromophenyl)-10-chloro-2-hydroxy-4-methylidene-5-phenyl-7-oxa-12-azatricyclo[6.4.0.02,6]dodeca-1(8),9,11-trien-3-one (CID 129138527) is (2R,5R,6R)-6-(4-bromophenyl)-10-chloro-2-hydroxy-4-methylidene-5-phenyl-7-oxa-12-azatricyclo[6.4.0.02,6]dodeca-1(8),9,11-trien-3-one.
What is the SMILES notation for (2R,5R,6R)-6-(4-bromophenyl)-10-chloro-2-hydroxy-4-methylidene-5-phenyl-7-oxa-12-azatricyclo[6.4.0.02,6]dodeca-1(8),9,11-trien-3-one?
The canonical SMILES for (2R,5R,6R)-6-(4-bromophenyl)-10-chloro-2-hydroxy-4-methylidene-5-phenyl-7-oxa-12-azatricyclo[6.4.0.02,6]dodeca-1(8),9,11-trien-3-one is C=C1C(=O)[C@@]2(O)c3ncc(Cl)cc3O[C@@]2(c2ccc(Br)cc2)[C@@H]1c1ccccc1.
What is the InChIKey of (2R,5R,6R)-6-(4-bromophenyl)-10-chloro-2-hydroxy-4-methylidene-5-phenyl-7-oxa-12-azatricyclo[6.4.0.02,6]dodeca-1(8),9,11-trien-3-one?
The InChIKey is OQSUPJBHGWCHQL-VJBMBRPKSA-N. The full InChI is InChI=1S/C23H15BrClNO3/c1-13-19(14-5-3-2-4-6-14)23(15-7-9-16(24)10-8-15)22(28,21(13)27)20-18(29-23)11-17(25)12-26-20/h2-12,19,28H,1H2/t19-,22-,23-/m0/s1.
What are the key properties of (2R,5R,6R)-6-(4-bromophenyl)-10-chloro-2-hydroxy-4-methylidene-5-phenyl-7-oxa-12-azatricyclo[6.4.0.02,6]dodeca-1(8),9,11-trien-3-one?
(2R,5R,6R)-6-(4-bromophenyl)-10-chloro-2-hydroxy-4-methylidene-5-phenyl-7-oxa-12-azatricyclo[6.4.0.02,6]dodeca-1(8),9,11-trien-3-one has a molecular weight of 468.73 g/mol, XLogP of 4.90, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,5R,6R)-6-(4-bromophenyl)-10-chloro-2-hydroxy-4-methylidene-5-phenyl-7-oxa-12-azatricyclo[6.4.0.02,6]dodeca-1(8),9,11-trien-3-one is sourced from PubChem (CID 129138527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).