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

C22H19BrN2O5 — CID 129138806

IUPAC(1S,8R,9S,10R,11R)-8-(4-bromophenyl)-1,11-dihydroxy-4-methyl-9-phenyl-7-oxa-3,4-diazatricyclo[6.3.0.02,6]undeca-2,5-diene-10-carboxylic acid
SMILESCn1cc2c(n1)[C@]1(O)[C@H](O)[C@H](C(=O)O)[C@@H](c3ccccc3)[C@]1(c1ccc(Br)cc1)O2
InChIInChI=1S/C22H19BrN2O5/c1-25-11-15-18(24-25)21(29)19(26)16(20(27)28)17(12-5-3-2-4-6-12)22(21,30-15)13-7-9-14(23)10-8-13/h2-11,16-17,19,26,29H,1H3,(H,27,28)/t16-,17-,19-,21+,22+/m1/s1
InChIKeyOFZGOHBCJLYFLC-NDUFAUORSA-N
MW471.31 g/mol
LogP2.52
Rot. Bonds3

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

(1S,8R,9S,10R,11R)-8-(4-bromophenyl)-1,11-dihydroxy-4-methyl-9-phenyl-7-oxa-3,4-diazatricyclo[6.3.0.02,6]undeca-2,5-diene-10-carboxylic acid (PubChem CID 129138806) has the molecular formula C22H19BrN2O5 and a molecular weight of 471.31 g/mol. Its IUPAC name is (1S,8R,9S,10R,11R)-8-(4-bromophenyl)-1,11-dihydroxy-4-methyl-9-phenyl-7-oxa-3,4-diazatricyclo[6.3.0.02,6]undeca-2,5-diene-10-carboxylic acid.

Molecular Properties

Compound Name(1S,8R,9S,10R,11R)-8-(4-bromophenyl)-1,11-dihydroxy-4-methyl-9-phenyl-7-oxa-3,4-diazatricyclo[6.3.0.02,6]undeca-2,5-diene-10-carboxylic acid
PubChem CID129138806
Molecular FormulaC22H19BrN2O5
Molecular Weight471.31 g/mol
Exact Mass470.05
IUPAC Name(1S,8R,9S,10R,11R)-8-(4-bromophenyl)-1,11-dihydroxy-4-methyl-9-phenyl-7-oxa-3,4-diazatricyclo[6.3.0.02,6]undeca-2,5-diene-10-carboxylic acid
SMILESCn1cc2c(n1)[C@]1(O)[C@H](O)[C@H](C(=O)O)[C@@H](c3ccccc3)[C@]1(c1ccc(Br)cc1)O2
InChIInChI=1S/C22H19BrN2O5/c1-25-11-15-18(24-25)21(29)19(26)16(20(27)28)17(12-5-3-2-4-6-12)22(21,30-15)13-7-9-14(23)10-8-13/h2-11,16-17,19,26,29H,1H3,(H,27,28)/t16-,17-,19-,21+,22+/m1/s1
InChIKeyOFZGOHBCJLYFLC-NDUFAUORSA-N
XLogP2.52
TPSA104.81 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.31
LogP ≤ 52.52
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (1S,8R,9S,10R,11R)-8-(4-bromophenyl)-1,11-dihydroxy-4-methyl-9-phenyl-7-oxa-3,4-diazatricyclo[6.3.0.02,6]undeca-2,5-diene-10-carboxylic acid?
The IUPAC name of (1S,8R,9S,10R,11R)-8-(4-bromophenyl)-1,11-dihydroxy-4-methyl-9-phenyl-7-oxa-3,4-diazatricyclo[6.3.0.02,6]undeca-2,5-diene-10-carboxylic acid (CID 129138806) is (1S,8R,9S,10R,11R)-8-(4-bromophenyl)-1,11-dihydroxy-4-methyl-9-phenyl-7-oxa-3,4-diazatricyclo[6.3.0.02,6]undeca-2,5-diene-10-carboxylic acid.
What is the SMILES notation for (1S,8R,9S,10R,11R)-8-(4-bromophenyl)-1,11-dihydroxy-4-methyl-9-phenyl-7-oxa-3,4-diazatricyclo[6.3.0.02,6]undeca-2,5-diene-10-carboxylic acid?
The canonical SMILES for (1S,8R,9S,10R,11R)-8-(4-bromophenyl)-1,11-dihydroxy-4-methyl-9-phenyl-7-oxa-3,4-diazatricyclo[6.3.0.02,6]undeca-2,5-diene-10-carboxylic acid is Cn1cc2c(n1)[C@]1(O)[C@H](O)[C@H](C(=O)O)[C@@H](c3ccccc3)[C@]1(c1ccc(Br)cc1)O2.
What is the InChIKey of (1S,8R,9S,10R,11R)-8-(4-bromophenyl)-1,11-dihydroxy-4-methyl-9-phenyl-7-oxa-3,4-diazatricyclo[6.3.0.02,6]undeca-2,5-diene-10-carboxylic acid?
The InChIKey is OFZGOHBCJLYFLC-NDUFAUORSA-N. The full InChI is InChI=1S/C22H19BrN2O5/c1-25-11-15-18(24-25)21(29)19(26)16(20(27)28)17(12-5-3-2-4-6-12)22(21,30-15)13-7-9-14(23)10-8-13/h2-11,16-17,19,26,29H,1H3,(H,27,28)/t16-,17-,19-,21+,22+/m1/s1.
What are the key properties of (1S,8R,9S,10R,11R)-8-(4-bromophenyl)-1,11-dihydroxy-4-methyl-9-phenyl-7-oxa-3,4-diazatricyclo[6.3.0.02,6]undeca-2,5-diene-10-carboxylic acid?
(1S,8R,9S,10R,11R)-8-(4-bromophenyl)-1,11-dihydroxy-4-methyl-9-phenyl-7-oxa-3,4-diazatricyclo[6.3.0.02,6]undeca-2,5-diene-10-carboxylic acid has a molecular weight of 471.31 g/mol, XLogP of 2.52, 3 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,8R,9S,10R,11R)-8-(4-bromophenyl)-1,11-dihydroxy-4-methyl-9-phenyl-7-oxa-3,4-diazatricyclo[6.3.0.02,6]undeca-2,5-diene-10-carboxylic acid is sourced from PubChem (CID 129138806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).