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

C21H17BrN2O5 — CID 129180108

IUPAC(1S,8R,9S,10R,11R)-8-(4-bromophenyl)-1,11-dihydroxy-9-phenyl-7-oxa-3,4-diazatricyclo[6.3.0.02,6]undeca-2(6),4-diene-10-carboxylic acid
SMILESO=C(O)[C@H]1[C@@H](O)[C@@]2(O)c3[nH]ncc3O[C@@]2(c2ccc(Br)cc2)[C@@H]1c1ccccc1
InChIInChI=1S/C21H17BrN2O5/c22-13-8-6-12(7-9-13)21-16(11-4-2-1-3-5-11)15(19(26)27)18(25)20(21,28)17-14(29-21)10-23-24-17/h1-10,15-16,18,25,28H,(H,23,24)(H,26,27)/t15-,16-,18-,20+,21+/m1/s1
InChIKeyLWSGEWGRIMIZAZ-KHYFJFHWSA-N
MW457.28 g/mol
LogP2.51
Rot. Bonds3

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

(1S,8R,9S,10R,11R)-8-(4-bromophenyl)-1,11-dihydroxy-9-phenyl-7-oxa-3,4-diazatricyclo[6.3.0.02,6]undeca-2(6),4-diene-10-carboxylic acid (PubChem CID 129180108) has the molecular formula C21H17BrN2O5 and a molecular weight of 457.28 g/mol. Its IUPAC name is (1S,8R,9S,10R,11R)-8-(4-bromophenyl)-1,11-dihydroxy-9-phenyl-7-oxa-3,4-diazatricyclo[6.3.0.02,6]undeca-2(6),4-diene-10-carboxylic acid.

Molecular Properties

Compound Name(1S,8R,9S,10R,11R)-8-(4-bromophenyl)-1,11-dihydroxy-9-phenyl-7-oxa-3,4-diazatricyclo[6.3.0.02,6]undeca-2(6),4-diene-10-carboxylic acid
PubChem CID129180108
Molecular FormulaC21H17BrN2O5
Molecular Weight457.28 g/mol
Exact Mass456.03
IUPAC Name(1S,8R,9S,10R,11R)-8-(4-bromophenyl)-1,11-dihydroxy-9-phenyl-7-oxa-3,4-diazatricyclo[6.3.0.02,6]undeca-2(6),4-diene-10-carboxylic acid
SMILESO=C(O)[C@H]1[C@@H](O)[C@@]2(O)c3[nH]ncc3O[C@@]2(c2ccc(Br)cc2)[C@@H]1c1ccccc1
InChIInChI=1S/C21H17BrN2O5/c22-13-8-6-12(7-9-13)21-16(11-4-2-1-3-5-11)15(19(26)27)18(25)20(21,28)17-14(29-21)10-23-24-17/h1-10,15-16,18,25,28H,(H,23,24)(H,26,27)/t15-,16-,18-,20+,21+/m1/s1
InChIKeyLWSGEWGRIMIZAZ-KHYFJFHWSA-N
XLogP2.51
TPSA115.67 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.28
LogP ≤ 52.51
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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

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Frequently Asked Questions

What is the IUPAC name of (1S,8R,9S,10R,11R)-8-(4-bromophenyl)-1,11-dihydroxy-9-phenyl-7-oxa-3,4-diazatricyclo[6.3.0.02,6]undeca-2(6),4-diene-10-carboxylic acid?
The IUPAC name of (1S,8R,9S,10R,11R)-8-(4-bromophenyl)-1,11-dihydroxy-9-phenyl-7-oxa-3,4-diazatricyclo[6.3.0.02,6]undeca-2(6),4-diene-10-carboxylic acid (CID 129180108) is (1S,8R,9S,10R,11R)-8-(4-bromophenyl)-1,11-dihydroxy-9-phenyl-7-oxa-3,4-diazatricyclo[6.3.0.02,6]undeca-2(6),4-diene-10-carboxylic acid.
What is the SMILES notation for (1S,8R,9S,10R,11R)-8-(4-bromophenyl)-1,11-dihydroxy-9-phenyl-7-oxa-3,4-diazatricyclo[6.3.0.02,6]undeca-2(6),4-diene-10-carboxylic acid?
The canonical SMILES for (1S,8R,9S,10R,11R)-8-(4-bromophenyl)-1,11-dihydroxy-9-phenyl-7-oxa-3,4-diazatricyclo[6.3.0.02,6]undeca-2(6),4-diene-10-carboxylic acid is O=C(O)[C@H]1[C@@H](O)[C@@]2(O)c3[nH]ncc3O[C@@]2(c2ccc(Br)cc2)[C@@H]1c1ccccc1.
What is the InChIKey of (1S,8R,9S,10R,11R)-8-(4-bromophenyl)-1,11-dihydroxy-9-phenyl-7-oxa-3,4-diazatricyclo[6.3.0.02,6]undeca-2(6),4-diene-10-carboxylic acid?
The InChIKey is LWSGEWGRIMIZAZ-KHYFJFHWSA-N. The full InChI is InChI=1S/C21H17BrN2O5/c22-13-8-6-12(7-9-13)21-16(11-4-2-1-3-5-11)15(19(26)27)18(25)20(21,28)17-14(29-21)10-23-24-17/h1-10,15-16,18,25,28H,(H,23,24)(H,26,27)/t15-,16-,18-,20+,21+/m1/s1.
What are the key properties of (1S,8R,9S,10R,11R)-8-(4-bromophenyl)-1,11-dihydroxy-9-phenyl-7-oxa-3,4-diazatricyclo[6.3.0.02,6]undeca-2(6),4-diene-10-carboxylic acid?
(1S,8R,9S,10R,11R)-8-(4-bromophenyl)-1,11-dihydroxy-9-phenyl-7-oxa-3,4-diazatricyclo[6.3.0.02,6]undeca-2(6),4-diene-10-carboxylic acid has a molecular weight of 457.28 g/mol, XLogP of 2.51, 3 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,8R,9S,10R,11R)-8-(4-bromophenyl)-1,11-dihydroxy-9-phenyl-7-oxa-3,4-diazatricyclo[6.3.0.02,6]undeca-2(6),4-diene-10-carboxylic acid is sourced from PubChem (CID 129180108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).