(1R,10S,11S)-9-(4-bromophenyl)-5-chloro-1-hydroxy-12-oxo-10-phenyl-8-oxa-3-azatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-11-carboxylic acid

C23H15BrClNO5 — CID 129139225

IUPAC(1R,10S,11S)-9-(4-bromophenyl)-5-chloro-1-hydroxy-12-oxo-10-phenyl-8-oxa-3-azatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-11-carboxylic acid
SMILESO=C(O)[C@H]1[C@@H](c2ccccc2)C2(c3ccc(Br)cc3)Oc3cc(Cl)cnc3[C@@]1(O)C2=O
InChIInChI=1S/C23H15BrClNO5/c24-14-8-6-13(7-9-14)23-17(12-4-2-1-3-5-12)18(20(27)28)22(30,21(23)29)19-16(31-23)10-15(25)11-26-19/h1-11,17-18,30H,(H,27,28)/t17-,18-,22-,23?/m1/s1
InChIKeyVAFCOCFCDWXYMJ-NKLOVLPOSA-N
MW500.73 g/mol
LogP4.04
Rot. Bonds3

About (1R,10S,11S)-9-(4-bromophenyl)-5-chloro-1-hydroxy-12-oxo-10-phenyl-8-oxa-3-azatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-11-carboxylic acid

(1R,10S,11S)-9-(4-bromophenyl)-5-chloro-1-hydroxy-12-oxo-10-phenyl-8-oxa-3-azatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-11-carboxylic acid (PubChem CID 129139225) has the molecular formula C23H15BrClNO5 and a molecular weight of 500.73 g/mol. Its IUPAC name is (1R,10S,11S)-9-(4-bromophenyl)-5-chloro-1-hydroxy-12-oxo-10-phenyl-8-oxa-3-azatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-11-carboxylic acid.

Molecular Properties

Compound Name(1R,10S,11S)-9-(4-bromophenyl)-5-chloro-1-hydroxy-12-oxo-10-phenyl-8-oxa-3-azatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-11-carboxylic acid
PubChem CID129139225
Molecular FormulaC23H15BrClNO5
Molecular Weight500.73 g/mol
Exact Mass498.98
IUPAC Name(1R,10S,11S)-9-(4-bromophenyl)-5-chloro-1-hydroxy-12-oxo-10-phenyl-8-oxa-3-azatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-11-carboxylic acid
SMILESO=C(O)[C@H]1[C@@H](c2ccccc2)C2(c3ccc(Br)cc3)Oc3cc(Cl)cnc3[C@@]1(O)C2=O
InChIInChI=1S/C23H15BrClNO5/c24-14-8-6-13(7-9-14)23-17(12-4-2-1-3-5-12)18(20(27)28)22(30,21(23)29)19-16(31-23)10-15(25)11-26-19/h1-11,17-18,30H,(H,27,28)/t17-,18-,22-,23?/m1/s1
InChIKeyVAFCOCFCDWXYMJ-NKLOVLPOSA-N
XLogP4.04
TPSA96.72 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500500.73
LogP ≤ 54.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze (1R,10S,11S)-9-(4-bromophenyl)-5-chloro-1-hydroxy-12-oxo-10-phenyl-8-oxa-3-azatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-11-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1R,10S,11S)-9-(4-bromophenyl)-5-chloro-1-hydroxy-12-oxo-10-phenyl-8-oxa-3-azatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-11-carboxylic acid?
The IUPAC name of (1R,10S,11S)-9-(4-bromophenyl)-5-chloro-1-hydroxy-12-oxo-10-phenyl-8-oxa-3-azatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-11-carboxylic acid (CID 129139225) is (1R,10S,11S)-9-(4-bromophenyl)-5-chloro-1-hydroxy-12-oxo-10-phenyl-8-oxa-3-azatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-11-carboxylic acid.
What is the SMILES notation for (1R,10S,11S)-9-(4-bromophenyl)-5-chloro-1-hydroxy-12-oxo-10-phenyl-8-oxa-3-azatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-11-carboxylic acid?
The canonical SMILES for (1R,10S,11S)-9-(4-bromophenyl)-5-chloro-1-hydroxy-12-oxo-10-phenyl-8-oxa-3-azatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-11-carboxylic acid is O=C(O)[C@H]1[C@@H](c2ccccc2)C2(c3ccc(Br)cc3)Oc3cc(Cl)cnc3[C@@]1(O)C2=O.
What is the InChIKey of (1R,10S,11S)-9-(4-bromophenyl)-5-chloro-1-hydroxy-12-oxo-10-phenyl-8-oxa-3-azatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-11-carboxylic acid?
The InChIKey is VAFCOCFCDWXYMJ-NKLOVLPOSA-N. The full InChI is InChI=1S/C23H15BrClNO5/c24-14-8-6-13(7-9-14)23-17(12-4-2-1-3-5-12)18(20(27)28)22(30,21(23)29)19-16(31-23)10-15(25)11-26-19/h1-11,17-18,30H,(H,27,28)/t17-,18-,22-,23?/m1/s1.
What are the key properties of (1R,10S,11S)-9-(4-bromophenyl)-5-chloro-1-hydroxy-12-oxo-10-phenyl-8-oxa-3-azatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-11-carboxylic acid?
(1R,10S,11S)-9-(4-bromophenyl)-5-chloro-1-hydroxy-12-oxo-10-phenyl-8-oxa-3-azatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-11-carboxylic acid has a molecular weight of 500.73 g/mol, XLogP of 4.04, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,10S,11S)-9-(4-bromophenyl)-5-chloro-1-hydroxy-12-oxo-10-phenyl-8-oxa-3-azatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-11-carboxylic acid is sourced from PubChem (CID 129139225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).