methyl (1S,9R,10S,11R)-9-(4-bromophenyl)-5-chloro-10-phenyl-8,13-dioxa-3-azatetracyclo[7.4.0.01,12.02,7]trideca-2(7),3,5-triene-11-carboxylate

C24H17BrClNO4 — CID 129156145

IUPACmethyl (1S,9R,10S,11R)-9-(4-bromophenyl)-5-chloro-10-phenyl-8,13-dioxa-3-azatetracyclo[7.4.0.01,12.02,7]trideca-2(7),3,5-triene-11-carboxylate
SMILESCOC(=O)[C@H]1C2O[C@@]23c2ncc(Cl)cc2O[C@@]3(c2ccc(Br)cc2)[C@@H]1c1ccccc1
InChIInChI=1S/C24H17BrClNO4/c1-29-22(28)18-19(13-5-3-2-4-6-13)23(14-7-9-15(25)10-8-14)24(21(18)31-24)20-17(30-23)11-16(26)12-27-20/h2-12,18-19,21H,1H3/t18-,19-,21?,23+,24+/m1/s1
InChIKeyMAYCUBREYXIRHL-NBEFMUFLSA-N
MW498.76 g/mol
LogP4.97
Rot. Bonds3

About methyl (1S,9R,10S,11R)-9-(4-bromophenyl)-5-chloro-10-phenyl-8,13-dioxa-3-azatetracyclo[7.4.0.01,12.02,7]trideca-2(7),3,5-triene-11-carboxylate

methyl (1S,9R,10S,11R)-9-(4-bromophenyl)-5-chloro-10-phenyl-8,13-dioxa-3-azatetracyclo[7.4.0.01,12.02,7]trideca-2(7),3,5-triene-11-carboxylate (PubChem CID 129156145) has the molecular formula C24H17BrClNO4 and a molecular weight of 498.76 g/mol. Its IUPAC name is methyl (1S,9R,10S,11R)-9-(4-bromophenyl)-5-chloro-10-phenyl-8,13-dioxa-3-azatetracyclo[7.4.0.01,12.02,7]trideca-2(7),3,5-triene-11-carboxylate.

Molecular Properties

Compound Namemethyl (1S,9R,10S,11R)-9-(4-bromophenyl)-5-chloro-10-phenyl-8,13-dioxa-3-azatetracyclo[7.4.0.01,12.02,7]trideca-2(7),3,5-triene-11-carboxylate
PubChem CID129156145
Molecular FormulaC24H17BrClNO4
Molecular Weight498.76 g/mol
Exact Mass497.00
IUPAC Namemethyl (1S,9R,10S,11R)-9-(4-bromophenyl)-5-chloro-10-phenyl-8,13-dioxa-3-azatetracyclo[7.4.0.01,12.02,7]trideca-2(7),3,5-triene-11-carboxylate
SMILESCOC(=O)[C@H]1C2O[C@@]23c2ncc(Cl)cc2O[C@@]3(c2ccc(Br)cc2)[C@@H]1c1ccccc1
InChIInChI=1S/C24H17BrClNO4/c1-29-22(28)18-19(13-5-3-2-4-6-13)23(14-7-9-15(25)10-8-14)24(21(18)31-24)20-17(30-23)11-16(26)12-27-20/h2-12,18-19,21H,1H3/t18-,19-,21?,23+,24+/m1/s1
InChIKeyMAYCUBREYXIRHL-NBEFMUFLSA-N
XLogP4.97
TPSA60.95 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.76
LogP ≤ 54.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Analyze methyl (1S,9R,10S,11R)-9-(4-bromophenyl)-5-chloro-10-phenyl-8,13-dioxa-3-azatetracyclo[7.4.0.01,12.02,7]trideca-2(7),3,5-triene-11-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl (1S,9R,10S,11R)-9-(4-bromophenyl)-5-chloro-10-phenyl-8,13-dioxa-3-azatetracyclo[7.4.0.01,12.02,7]trideca-2(7),3,5-triene-11-carboxylate?
The IUPAC name of methyl (1S,9R,10S,11R)-9-(4-bromophenyl)-5-chloro-10-phenyl-8,13-dioxa-3-azatetracyclo[7.4.0.01,12.02,7]trideca-2(7),3,5-triene-11-carboxylate (CID 129156145) is methyl (1S,9R,10S,11R)-9-(4-bromophenyl)-5-chloro-10-phenyl-8,13-dioxa-3-azatetracyclo[7.4.0.01,12.02,7]trideca-2(7),3,5-triene-11-carboxylate.
What is the SMILES notation for methyl (1S,9R,10S,11R)-9-(4-bromophenyl)-5-chloro-10-phenyl-8,13-dioxa-3-azatetracyclo[7.4.0.01,12.02,7]trideca-2(7),3,5-triene-11-carboxylate?
The canonical SMILES for methyl (1S,9R,10S,11R)-9-(4-bromophenyl)-5-chloro-10-phenyl-8,13-dioxa-3-azatetracyclo[7.4.0.01,12.02,7]trideca-2(7),3,5-triene-11-carboxylate is COC(=O)[C@H]1C2O[C@@]23c2ncc(Cl)cc2O[C@@]3(c2ccc(Br)cc2)[C@@H]1c1ccccc1.
What is the InChIKey of methyl (1S,9R,10S,11R)-9-(4-bromophenyl)-5-chloro-10-phenyl-8,13-dioxa-3-azatetracyclo[7.4.0.01,12.02,7]trideca-2(7),3,5-triene-11-carboxylate?
The InChIKey is MAYCUBREYXIRHL-NBEFMUFLSA-N. The full InChI is InChI=1S/C24H17BrClNO4/c1-29-22(28)18-19(13-5-3-2-4-6-13)23(14-7-9-15(25)10-8-14)24(21(18)31-24)20-17(30-23)11-16(26)12-27-20/h2-12,18-19,21H,1H3/t18-,19-,21?,23+,24+/m1/s1.
What are the key properties of methyl (1S,9R,10S,11R)-9-(4-bromophenyl)-5-chloro-10-phenyl-8,13-dioxa-3-azatetracyclo[7.4.0.01,12.02,7]trideca-2(7),3,5-triene-11-carboxylate?
methyl (1S,9R,10S,11R)-9-(4-bromophenyl)-5-chloro-10-phenyl-8,13-dioxa-3-azatetracyclo[7.4.0.01,12.02,7]trideca-2(7),3,5-triene-11-carboxylate has a molecular weight of 498.76 g/mol, XLogP of 4.97, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1S,9R,10S,11R)-9-(4-bromophenyl)-5-chloro-10-phenyl-8,13-dioxa-3-azatetracyclo[7.4.0.01,12.02,7]trideca-2(7),3,5-triene-11-carboxylate is sourced from PubChem (CID 129156145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).