(1R,8R,9S,10R)-8-(4-bromophenyl)-1-hydroxy-11-oxo-9-phenyl-4-propan-2-yl-7-oxa-3,4-diazatricyclo[6.3.0.02,6]undeca-2,5-diene-10-carboxylic acid

C24H21BrN2O5 — CID 129138703

IUPAC(1R,8R,9S,10R)-8-(4-bromophenyl)-1-hydroxy-11-oxo-9-phenyl-4-propan-2-yl-7-oxa-3,4-diazatricyclo[6.3.0.02,6]undeca-2,5-diene-10-carboxylic acid
SMILESCC(C)n1cc2c(n1)[C@]1(O)C(=O)[C@H](C(=O)O)[C@@H](c3ccccc3)[C@]1(c1ccc(Br)cc1)O2
InChIInChI=1S/C24H21BrN2O5/c1-13(2)27-12-17-20(26-27)23(31)21(28)18(22(29)30)19(14-6-4-3-5-7-14)24(23,32-17)15-8-10-16(25)11-9-15/h3-13,18-19,31H,1-2H3,(H,29,30)/t18-,19-,23+,24+/m1/s1
InChIKeyGNLJTZYUUPBFGW-VSQYNUGQSA-N
MW497.35 g/mol
LogP3.77
Rot. Bonds4

About (1R,8R,9S,10R)-8-(4-bromophenyl)-1-hydroxy-11-oxo-9-phenyl-4-propan-2-yl-7-oxa-3,4-diazatricyclo[6.3.0.02,6]undeca-2,5-diene-10-carboxylic acid

(1R,8R,9S,10R)-8-(4-bromophenyl)-1-hydroxy-11-oxo-9-phenyl-4-propan-2-yl-7-oxa-3,4-diazatricyclo[6.3.0.02,6]undeca-2,5-diene-10-carboxylic acid (PubChem CID 129138703) has the molecular formula C24H21BrN2O5 and a molecular weight of 497.35 g/mol. Its IUPAC name is (1R,8R,9S,10R)-8-(4-bromophenyl)-1-hydroxy-11-oxo-9-phenyl-4-propan-2-yl-7-oxa-3,4-diazatricyclo[6.3.0.02,6]undeca-2,5-diene-10-carboxylic acid.

Molecular Properties

Compound Name(1R,8R,9S,10R)-8-(4-bromophenyl)-1-hydroxy-11-oxo-9-phenyl-4-propan-2-yl-7-oxa-3,4-diazatricyclo[6.3.0.02,6]undeca-2,5-diene-10-carboxylic acid
PubChem CID129138703
Molecular FormulaC24H21BrN2O5
Molecular Weight497.35 g/mol
Exact Mass496.06
IUPAC Name(1R,8R,9S,10R)-8-(4-bromophenyl)-1-hydroxy-11-oxo-9-phenyl-4-propan-2-yl-7-oxa-3,4-diazatricyclo[6.3.0.02,6]undeca-2,5-diene-10-carboxylic acid
SMILESCC(C)n1cc2c(n1)[C@]1(O)C(=O)[C@H](C(=O)O)[C@@H](c3ccccc3)[C@]1(c1ccc(Br)cc1)O2
InChIInChI=1S/C24H21BrN2O5/c1-13(2)27-12-17-20(26-27)23(31)21(28)18(22(29)30)19(14-6-4-3-5-7-14)24(23,32-17)15-8-10-16(25)11-9-15/h3-13,18-19,31H,1-2H3,(H,29,30)/t18-,19-,23+,24+/m1/s1
InChIKeyGNLJTZYUUPBFGW-VSQYNUGQSA-N
XLogP3.77
TPSA101.65 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.35
LogP ≤ 53.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze (1R,8R,9S,10R)-8-(4-bromophenyl)-1-hydroxy-11-oxo-9-phenyl-4-propan-2-yl-7-oxa-3,4-diazatricyclo[6.3.0.02,6]undeca-2,5-diene-10-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1R,8R,9S,10R)-8-(4-bromophenyl)-1-hydroxy-11-oxo-9-phenyl-4-propan-2-yl-7-oxa-3,4-diazatricyclo[6.3.0.02,6]undeca-2,5-diene-10-carboxylic acid?
The IUPAC name of (1R,8R,9S,10R)-8-(4-bromophenyl)-1-hydroxy-11-oxo-9-phenyl-4-propan-2-yl-7-oxa-3,4-diazatricyclo[6.3.0.02,6]undeca-2,5-diene-10-carboxylic acid (CID 129138703) is (1R,8R,9S,10R)-8-(4-bromophenyl)-1-hydroxy-11-oxo-9-phenyl-4-propan-2-yl-7-oxa-3,4-diazatricyclo[6.3.0.02,6]undeca-2,5-diene-10-carboxylic acid.
What is the SMILES notation for (1R,8R,9S,10R)-8-(4-bromophenyl)-1-hydroxy-11-oxo-9-phenyl-4-propan-2-yl-7-oxa-3,4-diazatricyclo[6.3.0.02,6]undeca-2,5-diene-10-carboxylic acid?
The canonical SMILES for (1R,8R,9S,10R)-8-(4-bromophenyl)-1-hydroxy-11-oxo-9-phenyl-4-propan-2-yl-7-oxa-3,4-diazatricyclo[6.3.0.02,6]undeca-2,5-diene-10-carboxylic acid is CC(C)n1cc2c(n1)[C@]1(O)C(=O)[C@H](C(=O)O)[C@@H](c3ccccc3)[C@]1(c1ccc(Br)cc1)O2.
What is the InChIKey of (1R,8R,9S,10R)-8-(4-bromophenyl)-1-hydroxy-11-oxo-9-phenyl-4-propan-2-yl-7-oxa-3,4-diazatricyclo[6.3.0.02,6]undeca-2,5-diene-10-carboxylic acid?
The InChIKey is GNLJTZYUUPBFGW-VSQYNUGQSA-N. The full InChI is InChI=1S/C24H21BrN2O5/c1-13(2)27-12-17-20(26-27)23(31)21(28)18(22(29)30)19(14-6-4-3-5-7-14)24(23,32-17)15-8-10-16(25)11-9-15/h3-13,18-19,31H,1-2H3,(H,29,30)/t18-,19-,23+,24+/m1/s1.
What are the key properties of (1R,8R,9S,10R)-8-(4-bromophenyl)-1-hydroxy-11-oxo-9-phenyl-4-propan-2-yl-7-oxa-3,4-diazatricyclo[6.3.0.02,6]undeca-2,5-diene-10-carboxylic acid?
(1R,8R,9S,10R)-8-(4-bromophenyl)-1-hydroxy-11-oxo-9-phenyl-4-propan-2-yl-7-oxa-3,4-diazatricyclo[6.3.0.02,6]undeca-2,5-diene-10-carboxylic acid has a molecular weight of 497.35 g/mol, XLogP of 3.77, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,8R,9S,10R)-8-(4-bromophenyl)-1-hydroxy-11-oxo-9-phenyl-4-propan-2-yl-7-oxa-3,4-diazatricyclo[6.3.0.02,6]undeca-2,5-diene-10-carboxylic acid is sourced from PubChem (CID 129138703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).