1'-benzyl-5'-bromo-6-phenylspiro[11-oxa-2,4,5-triazatricyclo[7.3.0.03,7]dodeca-1(9),3,6-triene-8,3'-indole]-2',10-dione

C28H19BrN4O3 — CID 136961456

IUPAC1'-benzyl-5'-bromo-6-phenylspiro[11-oxa-2,4,5-triazatricyclo[7.3.0.03,7]dodeca-1(9),3,6-triene-8,3'-indole]-2',10-dione
SMILESO=C1OCC2=C1C1(C(=O)N(Cc3ccccc3)c3ccc(Br)cc31)c1c(n[nH]c1-c1ccccc1)N2
InChIInChI=1S/C28H19BrN4O3/c29-18-11-12-21-19(13-18)28(27(35)33(21)14-16-7-3-1-4-8-16)22-20(15-36-26(22)34)30-25-23(28)24(31-32-25)17-9-5-2-6-10-17/h1-13H,14-15H2,(H2,30,31,32)
InChIKeyFGECRRJNAWXVJP-UHFFFAOYSA-N
MW539.39 g/mol
LogP4.91
Rot. Bonds3

About 1'-benzyl-5'-bromo-6-phenylspiro[11-oxa-2,4,5-triazatricyclo[7.3.0.03,7]dodeca-1(9),3,6-triene-8,3'-indole]-2',10-dione

1'-benzyl-5'-bromo-6-phenylspiro[11-oxa-2,4,5-triazatricyclo[7.3.0.03,7]dodeca-1(9),3,6-triene-8,3'-indole]-2',10-dione (PubChem CID 136961456) has the molecular formula C28H19BrN4O3 and a molecular weight of 539.39 g/mol. Its IUPAC name is 1'-benzyl-5'-bromo-6-phenylspiro[11-oxa-2,4,5-triazatricyclo[7.3.0.03,7]dodeca-1(9),3,6-triene-8,3'-indole]-2',10-dione.

Molecular Properties

Compound Name1'-benzyl-5'-bromo-6-phenylspiro[11-oxa-2,4,5-triazatricyclo[7.3.0.03,7]dodeca-1(9),3,6-triene-8,3'-indole]-2',10-dione
PubChem CID136961456
Molecular FormulaC28H19BrN4O3
Molecular Weight539.39 g/mol
Exact Mass538.06
IUPAC Name1'-benzyl-5'-bromo-6-phenylspiro[11-oxa-2,4,5-triazatricyclo[7.3.0.03,7]dodeca-1(9),3,6-triene-8,3'-indole]-2',10-dione
SMILESO=C1OCC2=C1C1(C(=O)N(Cc3ccccc3)c3ccc(Br)cc31)c1c(n[nH]c1-c1ccccc1)N2
InChIInChI=1S/C28H19BrN4O3/c29-18-11-12-21-19(13-18)28(27(35)33(21)14-16-7-3-1-4-8-16)22-20(15-36-26(22)34)30-25-23(28)24(31-32-25)17-9-5-2-6-10-17/h1-13H,14-15H2,(H2,30,31,32)
InChIKeyFGECRRJNAWXVJP-UHFFFAOYSA-N
XLogP4.91
TPSA87.32 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500539.39
LogP ≤ 54.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 1'-benzyl-5'-bromo-6-phenylspiro[11-oxa-2,4,5-triazatricyclo[7.3.0.03,7]dodeca-1(9),3,6-triene-8,3'-indole]-2',10-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1'-benzyl-5'-bromo-6-phenylspiro[11-oxa-2,4,5-triazatricyclo[7.3.0.03,7]dodeca-1(9),3,6-triene-8,3'-indole]-2',10-dione?
The IUPAC name of 1'-benzyl-5'-bromo-6-phenylspiro[11-oxa-2,4,5-triazatricyclo[7.3.0.03,7]dodeca-1(9),3,6-triene-8,3'-indole]-2',10-dione (CID 136961456) is 1'-benzyl-5'-bromo-6-phenylspiro[11-oxa-2,4,5-triazatricyclo[7.3.0.03,7]dodeca-1(9),3,6-triene-8,3'-indole]-2',10-dione.
What is the SMILES notation for 1'-benzyl-5'-bromo-6-phenylspiro[11-oxa-2,4,5-triazatricyclo[7.3.0.03,7]dodeca-1(9),3,6-triene-8,3'-indole]-2',10-dione?
The canonical SMILES for 1'-benzyl-5'-bromo-6-phenylspiro[11-oxa-2,4,5-triazatricyclo[7.3.0.03,7]dodeca-1(9),3,6-triene-8,3'-indole]-2',10-dione is O=C1OCC2=C1C1(C(=O)N(Cc3ccccc3)c3ccc(Br)cc31)c1c(n[nH]c1-c1ccccc1)N2.
What is the InChIKey of 1'-benzyl-5'-bromo-6-phenylspiro[11-oxa-2,4,5-triazatricyclo[7.3.0.03,7]dodeca-1(9),3,6-triene-8,3'-indole]-2',10-dione?
The InChIKey is FGECRRJNAWXVJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H19BrN4O3/c29-18-11-12-21-19(13-18)28(27(35)33(21)14-16-7-3-1-4-8-16)22-20(15-36-26(22)34)30-25-23(28)24(31-32-25)17-9-5-2-6-10-17/h1-13H,14-15H2,(H2,30,31,32).
What are the key properties of 1'-benzyl-5'-bromo-6-phenylspiro[11-oxa-2,4,5-triazatricyclo[7.3.0.03,7]dodeca-1(9),3,6-triene-8,3'-indole]-2',10-dione?
1'-benzyl-5'-bromo-6-phenylspiro[11-oxa-2,4,5-triazatricyclo[7.3.0.03,7]dodeca-1(9),3,6-triene-8,3'-indole]-2',10-dione has a molecular weight of 539.39 g/mol, XLogP of 4.91, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1'-benzyl-5'-bromo-6-phenylspiro[11-oxa-2,4,5-triazatricyclo[7.3.0.03,7]dodeca-1(9),3,6-triene-8,3'-indole]-2',10-dione is sourced from PubChem (CID 136961456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).