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

C26H28BrN3O4 — CID 129138687

IUPAC(1S,8R,9S,10R,11R)-8-(4-bromophenyl)-1,11-dihydroxy-N,N-dimethyl-9-phenyl-4-propan-2-yl-7-oxa-3,4-diazatricyclo[6.3.0.02,6]undeca-2,5-diene-10-carboxamide
SMILESCC(C)n1cc2c(n1)[C@]1(O)[C@H](O)[C@H](C(=O)N(C)C)[C@@H](c3ccccc3)[C@]1(c1ccc(Br)cc1)O2
InChIInChI=1S/C26H28BrN3O4/c1-15(2)30-14-19-22(28-30)25(33)23(31)20(24(32)29(3)4)21(16-8-6-5-7-9-16)26(25,34-19)17-10-12-18(27)13-11-17/h5-15,20-21,23,31,33H,1-4H3/t20-,21-,23-,25+,26+/m1/s1
InChIKeyXZTAIBHJICBXGA-VRFYTPIESA-N
MW526.43 g/mol
LogP3.56
Rot. Bonds4

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

(1S,8R,9S,10R,11R)-8-(4-bromophenyl)-1,11-dihydroxy-N,N-dimethyl-9-phenyl-4-propan-2-yl-7-oxa-3,4-diazatricyclo[6.3.0.02,6]undeca-2,5-diene-10-carboxamide (PubChem CID 129138687) has the molecular formula C26H28BrN3O4 and a molecular weight of 526.43 g/mol. Its IUPAC name is (1S,8R,9S,10R,11R)-8-(4-bromophenyl)-1,11-dihydroxy-N,N-dimethyl-9-phenyl-4-propan-2-yl-7-oxa-3,4-diazatricyclo[6.3.0.02,6]undeca-2,5-diene-10-carboxamide.

Molecular Properties

Compound Name(1S,8R,9S,10R,11R)-8-(4-bromophenyl)-1,11-dihydroxy-N,N-dimethyl-9-phenyl-4-propan-2-yl-7-oxa-3,4-diazatricyclo[6.3.0.02,6]undeca-2,5-diene-10-carboxamide
PubChem CID129138687
Molecular FormulaC26H28BrN3O4
Molecular Weight526.43 g/mol
Exact Mass525.13
IUPAC Name(1S,8R,9S,10R,11R)-8-(4-bromophenyl)-1,11-dihydroxy-N,N-dimethyl-9-phenyl-4-propan-2-yl-7-oxa-3,4-diazatricyclo[6.3.0.02,6]undeca-2,5-diene-10-carboxamide
SMILESCC(C)n1cc2c(n1)[C@]1(O)[C@H](O)[C@H](C(=O)N(C)C)[C@@H](c3ccccc3)[C@]1(c1ccc(Br)cc1)O2
InChIInChI=1S/C26H28BrN3O4/c1-15(2)30-14-19-22(28-30)25(33)23(31)20(24(32)29(3)4)21(16-8-6-5-7-9-16)26(25,34-19)17-10-12-18(27)13-11-17/h5-15,20-21,23,31,33H,1-4H3/t20-,21-,23-,25+,26+/m1/s1
InChIKeyXZTAIBHJICBXGA-VRFYTPIESA-N
XLogP3.56
TPSA87.82 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500526.43
LogP ≤ 53.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze (1S,8R,9S,10R,11R)-8-(4-bromophenyl)-1,11-dihydroxy-N,N-dimethyl-9-phenyl-4-propan-2-yl-7-oxa-3,4-diazatricyclo[6.3.0.02,6]undeca-2,5-diene-10-carboxamide 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-N,N-dimethyl-9-phenyl-4-propan-2-yl-7-oxa-3,4-diazatricyclo[6.3.0.02,6]undeca-2,5-diene-10-carboxamide?
The IUPAC name of (1S,8R,9S,10R,11R)-8-(4-bromophenyl)-1,11-dihydroxy-N,N-dimethyl-9-phenyl-4-propan-2-yl-7-oxa-3,4-diazatricyclo[6.3.0.02,6]undeca-2,5-diene-10-carboxamide (CID 129138687) is (1S,8R,9S,10R,11R)-8-(4-bromophenyl)-1,11-dihydroxy-N,N-dimethyl-9-phenyl-4-propan-2-yl-7-oxa-3,4-diazatricyclo[6.3.0.02,6]undeca-2,5-diene-10-carboxamide.
What is the SMILES notation for (1S,8R,9S,10R,11R)-8-(4-bromophenyl)-1,11-dihydroxy-N,N-dimethyl-9-phenyl-4-propan-2-yl-7-oxa-3,4-diazatricyclo[6.3.0.02,6]undeca-2,5-diene-10-carboxamide?
The canonical SMILES for (1S,8R,9S,10R,11R)-8-(4-bromophenyl)-1,11-dihydroxy-N,N-dimethyl-9-phenyl-4-propan-2-yl-7-oxa-3,4-diazatricyclo[6.3.0.02,6]undeca-2,5-diene-10-carboxamide is CC(C)n1cc2c(n1)[C@]1(O)[C@H](O)[C@H](C(=O)N(C)C)[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-N,N-dimethyl-9-phenyl-4-propan-2-yl-7-oxa-3,4-diazatricyclo[6.3.0.02,6]undeca-2,5-diene-10-carboxamide?
The InChIKey is XZTAIBHJICBXGA-VRFYTPIESA-N. The full InChI is InChI=1S/C26H28BrN3O4/c1-15(2)30-14-19-22(28-30)25(33)23(31)20(24(32)29(3)4)21(16-8-6-5-7-9-16)26(25,34-19)17-10-12-18(27)13-11-17/h5-15,20-21,23,31,33H,1-4H3/t20-,21-,23-,25+,26+/m1/s1.
What are the key properties of (1S,8R,9S,10R,11R)-8-(4-bromophenyl)-1,11-dihydroxy-N,N-dimethyl-9-phenyl-4-propan-2-yl-7-oxa-3,4-diazatricyclo[6.3.0.02,6]undeca-2,5-diene-10-carboxamide?
(1S,8R,9S,10R,11R)-8-(4-bromophenyl)-1,11-dihydroxy-N,N-dimethyl-9-phenyl-4-propan-2-yl-7-oxa-3,4-diazatricyclo[6.3.0.02,6]undeca-2,5-diene-10-carboxamide has a molecular weight of 526.43 g/mol, XLogP of 3.56, 4 rotatable bonds, 2 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-N,N-dimethyl-9-phenyl-4-propan-2-yl-7-oxa-3,4-diazatricyclo[6.3.0.02,6]undeca-2,5-diene-10-carboxamide is sourced from PubChem (CID 129138687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).