(1R,9S,10S)-8-(4-bromophenyl)-1-hydroxy-11-oxo-9-phenyl-4-propan-2-yl-7-oxa-3,4-diazatricyclo[6.2.1.02,6]undeca-2,5-diene-10-carboxylic acid

C24H21BrN2O5 — CID 129138599

IUPAC(1R,9S,10S)-8-(4-bromophenyl)-1-hydroxy-11-oxo-9-phenyl-4-propan-2-yl-7-oxa-3,4-diazatricyclo[6.2.1.02,6]undeca-2,5-diene-10-carboxylic acid
SMILESCC(C)n1cc2c(n1)[C@@]1(O)C(=O)C(c3ccc(Br)cc3)(O2)[C@H](c2ccccc2)[C@@H]1C(=O)O
InChIInChI=1S/C24H21BrN2O5/c1-13(2)27-12-17-20(26-27)23(31)19(21(28)29)18(14-6-4-3-5-7-14)24(32-17,22(23)30)15-8-10-16(25)11-9-15/h3-13,18-19,31H,1-2H3,(H,28,29)/t18-,19-,23-,24?/m1/s1
InChIKeyUYXQESXTNYYZOK-PUAMLMSNSA-N
MW497.35 g/mol
LogP3.77
Rot. Bonds4

About (1R,9S,10S)-8-(4-bromophenyl)-1-hydroxy-11-oxo-9-phenyl-4-propan-2-yl-7-oxa-3,4-diazatricyclo[6.2.1.02,6]undeca-2,5-diene-10-carboxylic acid

(1R,9S,10S)-8-(4-bromophenyl)-1-hydroxy-11-oxo-9-phenyl-4-propan-2-yl-7-oxa-3,4-diazatricyclo[6.2.1.02,6]undeca-2,5-diene-10-carboxylic acid (PubChem CID 129138599) has the molecular formula C24H21BrN2O5 and a molecular weight of 497.35 g/mol. Its IUPAC name is (1R,9S,10S)-8-(4-bromophenyl)-1-hydroxy-11-oxo-9-phenyl-4-propan-2-yl-7-oxa-3,4-diazatricyclo[6.2.1.02,6]undeca-2,5-diene-10-carboxylic acid.

Molecular Properties

Compound Name(1R,9S,10S)-8-(4-bromophenyl)-1-hydroxy-11-oxo-9-phenyl-4-propan-2-yl-7-oxa-3,4-diazatricyclo[6.2.1.02,6]undeca-2,5-diene-10-carboxylic acid
PubChem CID129138599
Molecular FormulaC24H21BrN2O5
Molecular Weight497.35 g/mol
Exact Mass496.06
IUPAC Name(1R,9S,10S)-8-(4-bromophenyl)-1-hydroxy-11-oxo-9-phenyl-4-propan-2-yl-7-oxa-3,4-diazatricyclo[6.2.1.02,6]undeca-2,5-diene-10-carboxylic acid
SMILESCC(C)n1cc2c(n1)[C@@]1(O)C(=O)C(c3ccc(Br)cc3)(O2)[C@H](c2ccccc2)[C@@H]1C(=O)O
InChIInChI=1S/C24H21BrN2O5/c1-13(2)27-12-17-20(26-27)23(31)19(21(28)29)18(14-6-4-3-5-7-14)24(32-17,22(23)30)15-8-10-16(25)11-9-15/h3-13,18-19,31H,1-2H3,(H,28,29)/t18-,19-,23-,24?/m1/s1
InChIKeyUYXQESXTNYYZOK-PUAMLMSNSA-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

Analyze (1R,9S,10S)-8-(4-bromophenyl)-1-hydroxy-11-oxo-9-phenyl-4-propan-2-yl-7-oxa-3,4-diazatricyclo[6.2.1.02,6]undeca-2,5-diene-10-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1R,9S,10S)-8-(4-bromophenyl)-1-hydroxy-11-oxo-9-phenyl-4-propan-2-yl-7-oxa-3,4-diazatricyclo[6.2.1.02,6]undeca-2,5-diene-10-carboxylic acid?
The IUPAC name of (1R,9S,10S)-8-(4-bromophenyl)-1-hydroxy-11-oxo-9-phenyl-4-propan-2-yl-7-oxa-3,4-diazatricyclo[6.2.1.02,6]undeca-2,5-diene-10-carboxylic acid (CID 129138599) is (1R,9S,10S)-8-(4-bromophenyl)-1-hydroxy-11-oxo-9-phenyl-4-propan-2-yl-7-oxa-3,4-diazatricyclo[6.2.1.02,6]undeca-2,5-diene-10-carboxylic acid.
What is the SMILES notation for (1R,9S,10S)-8-(4-bromophenyl)-1-hydroxy-11-oxo-9-phenyl-4-propan-2-yl-7-oxa-3,4-diazatricyclo[6.2.1.02,6]undeca-2,5-diene-10-carboxylic acid?
The canonical SMILES for (1R,9S,10S)-8-(4-bromophenyl)-1-hydroxy-11-oxo-9-phenyl-4-propan-2-yl-7-oxa-3,4-diazatricyclo[6.2.1.02,6]undeca-2,5-diene-10-carboxylic acid is CC(C)n1cc2c(n1)[C@@]1(O)C(=O)C(c3ccc(Br)cc3)(O2)[C@H](c2ccccc2)[C@@H]1C(=O)O.
What is the InChIKey of (1R,9S,10S)-8-(4-bromophenyl)-1-hydroxy-11-oxo-9-phenyl-4-propan-2-yl-7-oxa-3,4-diazatricyclo[6.2.1.02,6]undeca-2,5-diene-10-carboxylic acid?
The InChIKey is UYXQESXTNYYZOK-PUAMLMSNSA-N. The full InChI is InChI=1S/C24H21BrN2O5/c1-13(2)27-12-17-20(26-27)23(31)19(21(28)29)18(14-6-4-3-5-7-14)24(32-17,22(23)30)15-8-10-16(25)11-9-15/h3-13,18-19,31H,1-2H3,(H,28,29)/t18-,19-,23-,24?/m1/s1.
What are the key properties of (1R,9S,10S)-8-(4-bromophenyl)-1-hydroxy-11-oxo-9-phenyl-4-propan-2-yl-7-oxa-3,4-diazatricyclo[6.2.1.02,6]undeca-2,5-diene-10-carboxylic acid?
(1R,9S,10S)-8-(4-bromophenyl)-1-hydroxy-11-oxo-9-phenyl-4-propan-2-yl-7-oxa-3,4-diazatricyclo[6.2.1.02,6]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,9S,10S)-8-(4-bromophenyl)-1-hydroxy-11-oxo-9-phenyl-4-propan-2-yl-7-oxa-3,4-diazatricyclo[6.2.1.02,6]undeca-2,5-diene-10-carboxylic acid is sourced from PubChem (CID 129138599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).