methyl (1R,10S,13R)-13-(2-bromophenyl)-2,9-dioxa-4,7,12-triazatricyclo[8.4.0.03,8]tetradeca-3,5,7-triene-12-carboxylate

C17H16BrN3O4 — CID 56588954

IUPACmethyl (1R,10S,13R)-13-(2-bromophenyl)-2,9-dioxa-4,7,12-triazatricyclo[8.4.0.03,8]tetradeca-3,5,7-triene-12-carboxylate
SMILESCOC(=O)N1C[C@@H]2Oc3nccnc3O[C@@H]2C[C@@H]1c1ccccc1Br
InChIInChI=1S/C17H16BrN3O4/c1-23-17(22)21-9-14-13(24-15-16(25-14)20-7-6-19-15)8-12(21)10-4-2-3-5-11(10)18/h2-7,12-14H,8-9H2,1H3/t12-,13-,14+/m1/s1
InChIKeyPXFMHKWECQMCEC-MCIONIFRSA-N
MW406.24 g/mol
LogP2.96
Rot. Bonds1

About methyl (1R,10S,13R)-13-(2-bromophenyl)-2,9-dioxa-4,7,12-triazatricyclo[8.4.0.03,8]tetradeca-3,5,7-triene-12-carboxylate

methyl (1R,10S,13R)-13-(2-bromophenyl)-2,9-dioxa-4,7,12-triazatricyclo[8.4.0.03,8]tetradeca-3,5,7-triene-12-carboxylate (PubChem CID 56588954) has the molecular formula C17H16BrN3O4 and a molecular weight of 406.24 g/mol. Its IUPAC name is methyl (1R,10S,13R)-13-(2-bromophenyl)-2,9-dioxa-4,7,12-triazatricyclo[8.4.0.03,8]tetradeca-3,5,7-triene-12-carboxylate.

Molecular Properties

Compound Namemethyl (1R,10S,13R)-13-(2-bromophenyl)-2,9-dioxa-4,7,12-triazatricyclo[8.4.0.03,8]tetradeca-3,5,7-triene-12-carboxylate
PubChem CID56588954
Molecular FormulaC17H16BrN3O4
Molecular Weight406.24 g/mol
Exact Mass405.03
IUPAC Namemethyl (1R,10S,13R)-13-(2-bromophenyl)-2,9-dioxa-4,7,12-triazatricyclo[8.4.0.03,8]tetradeca-3,5,7-triene-12-carboxylate
SMILESCOC(=O)N1C[C@@H]2Oc3nccnc3O[C@@H]2C[C@@H]1c1ccccc1Br
InChIInChI=1S/C17H16BrN3O4/c1-23-17(22)21-9-14-13(24-15-16(25-14)20-7-6-19-15)8-12(21)10-4-2-3-5-11(10)18/h2-7,12-14H,8-9H2,1H3/t12-,13-,14+/m1/s1
InChIKeyPXFMHKWECQMCEC-MCIONIFRSA-N
XLogP2.96
TPSA73.78 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.24
LogP ≤ 52.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze methyl (1R,10S,13R)-13-(2-bromophenyl)-2,9-dioxa-4,7,12-triazatricyclo[8.4.0.03,8]tetradeca-3,5,7-triene-12-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl (1R,10S,13R)-13-(2-bromophenyl)-2,9-dioxa-4,7,12-triazatricyclo[8.4.0.03,8]tetradeca-3,5,7-triene-12-carboxylate?
The IUPAC name of methyl (1R,10S,13R)-13-(2-bromophenyl)-2,9-dioxa-4,7,12-triazatricyclo[8.4.0.03,8]tetradeca-3,5,7-triene-12-carboxylate (CID 56588954) is methyl (1R,10S,13R)-13-(2-bromophenyl)-2,9-dioxa-4,7,12-triazatricyclo[8.4.0.03,8]tetradeca-3,5,7-triene-12-carboxylate.
What is the SMILES notation for methyl (1R,10S,13R)-13-(2-bromophenyl)-2,9-dioxa-4,7,12-triazatricyclo[8.4.0.03,8]tetradeca-3,5,7-triene-12-carboxylate?
The canonical SMILES for methyl (1R,10S,13R)-13-(2-bromophenyl)-2,9-dioxa-4,7,12-triazatricyclo[8.4.0.03,8]tetradeca-3,5,7-triene-12-carboxylate is COC(=O)N1C[C@@H]2Oc3nccnc3O[C@@H]2C[C@@H]1c1ccccc1Br.
What is the InChIKey of methyl (1R,10S,13R)-13-(2-bromophenyl)-2,9-dioxa-4,7,12-triazatricyclo[8.4.0.03,8]tetradeca-3,5,7-triene-12-carboxylate?
The InChIKey is PXFMHKWECQMCEC-MCIONIFRSA-N. The full InChI is InChI=1S/C17H16BrN3O4/c1-23-17(22)21-9-14-13(24-15-16(25-14)20-7-6-19-15)8-12(21)10-4-2-3-5-11(10)18/h2-7,12-14H,8-9H2,1H3/t12-,13-,14+/m1/s1.
What are the key properties of methyl (1R,10S,13R)-13-(2-bromophenyl)-2,9-dioxa-4,7,12-triazatricyclo[8.4.0.03,8]tetradeca-3,5,7-triene-12-carboxylate?
methyl (1R,10S,13R)-13-(2-bromophenyl)-2,9-dioxa-4,7,12-triazatricyclo[8.4.0.03,8]tetradeca-3,5,7-triene-12-carboxylate has a molecular weight of 406.24 g/mol, XLogP of 2.96, 1 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1R,10S,13R)-13-(2-bromophenyl)-2,9-dioxa-4,7,12-triazatricyclo[8.4.0.03,8]tetradeca-3,5,7-triene-12-carboxylate is sourced from PubChem (CID 56588954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).