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

C22H17BrN2O5 — CID 129138796

IUPAC(1R,9S,10S)-8-(4-bromophenyl)-1-hydroxy-4-methyl-11-oxo-9-phenyl-7-oxa-3,4-diazatricyclo[6.2.1.02,6]undeca-2,5-diene-10-carboxylic acid
SMILESCn1cc2c(n1)[C@@]1(O)C(=O)C(c3ccc(Br)cc3)(O2)[C@H](c2ccccc2)[C@@H]1C(=O)O
InChIInChI=1S/C22H17BrN2O5/c1-25-11-15-18(24-25)21(29)17(19(26)27)16(12-5-3-2-4-6-12)22(30-15,20(21)28)13-7-9-14(23)10-8-13/h2-11,16-17,29H,1H3,(H,26,27)/t16-,17-,21-,22?/m1/s1
InChIKeyJWOCFNMCJYIEPE-TYYLEJKGSA-N
MW469.29 g/mol
LogP2.73
Rot. Bonds3

About (1R,9S,10S)-8-(4-bromophenyl)-1-hydroxy-4-methyl-11-oxo-9-phenyl-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-4-methyl-11-oxo-9-phenyl-7-oxa-3,4-diazatricyclo[6.2.1.02,6]undeca-2,5-diene-10-carboxylic acid (PubChem CID 129138796) has the molecular formula C22H17BrN2O5 and a molecular weight of 469.29 g/mol. Its IUPAC name is (1R,9S,10S)-8-(4-bromophenyl)-1-hydroxy-4-methyl-11-oxo-9-phenyl-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-4-methyl-11-oxo-9-phenyl-7-oxa-3,4-diazatricyclo[6.2.1.02,6]undeca-2,5-diene-10-carboxylic acid
PubChem CID129138796
Molecular FormulaC22H17BrN2O5
Molecular Weight469.29 g/mol
Exact Mass468.03
IUPAC Name(1R,9S,10S)-8-(4-bromophenyl)-1-hydroxy-4-methyl-11-oxo-9-phenyl-7-oxa-3,4-diazatricyclo[6.2.1.02,6]undeca-2,5-diene-10-carboxylic acid
SMILESCn1cc2c(n1)[C@@]1(O)C(=O)C(c3ccc(Br)cc3)(O2)[C@H](c2ccccc2)[C@@H]1C(=O)O
InChIInChI=1S/C22H17BrN2O5/c1-25-11-15-18(24-25)21(29)17(19(26)27)16(12-5-3-2-4-6-12)22(30-15,20(21)28)13-7-9-14(23)10-8-13/h2-11,16-17,29H,1H3,(H,26,27)/t16-,17-,21-,22?/m1/s1
InChIKeyJWOCFNMCJYIEPE-TYYLEJKGSA-N
XLogP2.73
TPSA101.65 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.29
LogP ≤ 52.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (1R,9S,10S)-8-(4-bromophenyl)-1-hydroxy-4-methyl-11-oxo-9-phenyl-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-4-methyl-11-oxo-9-phenyl-7-oxa-3,4-diazatricyclo[6.2.1.02,6]undeca-2,5-diene-10-carboxylic acid (CID 129138796) is (1R,9S,10S)-8-(4-bromophenyl)-1-hydroxy-4-methyl-11-oxo-9-phenyl-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-4-methyl-11-oxo-9-phenyl-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-4-methyl-11-oxo-9-phenyl-7-oxa-3,4-diazatricyclo[6.2.1.02,6]undeca-2,5-diene-10-carboxylic acid is Cn1cc2c(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-4-methyl-11-oxo-9-phenyl-7-oxa-3,4-diazatricyclo[6.2.1.02,6]undeca-2,5-diene-10-carboxylic acid?
The InChIKey is JWOCFNMCJYIEPE-TYYLEJKGSA-N. The full InChI is InChI=1S/C22H17BrN2O5/c1-25-11-15-18(24-25)21(29)17(19(26)27)16(12-5-3-2-4-6-12)22(30-15,20(21)28)13-7-9-14(23)10-8-13/h2-11,16-17,29H,1H3,(H,26,27)/t16-,17-,21-,22?/m1/s1.
What are the key properties of (1R,9S,10S)-8-(4-bromophenyl)-1-hydroxy-4-methyl-11-oxo-9-phenyl-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-4-methyl-11-oxo-9-phenyl-7-oxa-3,4-diazatricyclo[6.2.1.02,6]undeca-2,5-diene-10-carboxylic acid has a molecular weight of 469.29 g/mol, XLogP of 2.73, 3 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-4-methyl-11-oxo-9-phenyl-7-oxa-3,4-diazatricyclo[6.2.1.02,6]undeca-2,5-diene-10-carboxylic acid is sourced from PubChem (CID 129138796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).