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

C24H23BrN2O5 — CID 129138731

IUPAC(1S,8R,9S,10R,11R)-8-(4-bromophenyl)-1,11-dihydroxy-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@H](O)[C@H](C(=O)O)[C@@H](c3ccccc3)[C@]1(c1ccc(Br)cc1)O2
InChIInChI=1S/C24H23BrN2O5/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/h3-13,18-19,21,28,31H,1-2H3,(H,29,30)/t18-,19-,21-,23+,24+/m1/s1
InChIKeyYBDDPWCGLUVCNW-CLODTNMZSA-N
MW499.36 g/mol
LogP3.56
Rot. Bonds4

About (1S,8R,9S,10R,11R)-8-(4-bromophenyl)-1,11-dihydroxy-9-phenyl-4-propan-2-yl-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-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 129138731) has the molecular formula C24H23BrN2O5 and a molecular weight of 499.36 g/mol. Its IUPAC name is (1S,8R,9S,10R,11R)-8-(4-bromophenyl)-1,11-dihydroxy-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(1S,8R,9S,10R,11R)-8-(4-bromophenyl)-1,11-dihydroxy-9-phenyl-4-propan-2-yl-7-oxa-3,4-diazatricyclo[6.3.0.02,6]undeca-2,5-diene-10-carboxylic acid
PubChem CID129138731
Molecular FormulaC24H23BrN2O5
Molecular Weight499.36 g/mol
Exact Mass498.08
IUPAC Name(1S,8R,9S,10R,11R)-8-(4-bromophenyl)-1,11-dihydroxy-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@H](O)[C@H](C(=O)O)[C@@H](c3ccccc3)[C@]1(c1ccc(Br)cc1)O2
InChIInChI=1S/C24H23BrN2O5/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/h3-13,18-19,21,28,31H,1-2H3,(H,29,30)/t18-,19-,21-,23+,24+/m1/s1
InChIKeyYBDDPWCGLUVCNW-CLODTNMZSA-N
XLogP3.56
TPSA104.81 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.36
LogP ≤ 53.56
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze (1S,8R,9S,10R,11R)-8-(4-bromophenyl)-1,11-dihydroxy-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 (1S,8R,9S,10R,11R)-8-(4-bromophenyl)-1,11-dihydroxy-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 (1S,8R,9S,10R,11R)-8-(4-bromophenyl)-1,11-dihydroxy-9-phenyl-4-propan-2-yl-7-oxa-3,4-diazatricyclo[6.3.0.02,6]undeca-2,5-diene-10-carboxylic acid (CID 129138731) is (1S,8R,9S,10R,11R)-8-(4-bromophenyl)-1,11-dihydroxy-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 (1S,8R,9S,10R,11R)-8-(4-bromophenyl)-1,11-dihydroxy-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 (1S,8R,9S,10R,11R)-8-(4-bromophenyl)-1,11-dihydroxy-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@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-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 YBDDPWCGLUVCNW-CLODTNMZSA-N. The full InChI is InChI=1S/C24H23BrN2O5/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/h3-13,18-19,21,28,31H,1-2H3,(H,29,30)/t18-,19-,21-,23+,24+/m1/s1.
What are the key properties of (1S,8R,9S,10R,11R)-8-(4-bromophenyl)-1,11-dihydroxy-9-phenyl-4-propan-2-yl-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-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 499.36 g/mol, XLogP of 3.56, 4 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-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 129138731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).