2'-bromospiro[3,13-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-8,9'-xanthene]

C23H13BrN2O — CID 134956565

IUPAC2'-bromospiro[3,13-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-8,9'-xanthene]
SMILESBrc1ccc2c(c1)C1(c3ccccc3O2)c2cccnc2-c2ncccc21
InChIInChI=1S/C23H13BrN2O/c24-14-9-10-20-18(13-14)23(15-5-1-2-8-19(15)27-20)16-6-3-11-25-21(16)22-17(23)7-4-12-26-22/h1-13H
InChIKeyZGYZQXZYALDWFQ-UHFFFAOYSA-N
MW413.27 g/mol
LogP5.71
Rot. Bonds

About 2'-bromospiro[3,13-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-8,9'-xanthene]

2'-bromospiro[3,13-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-8,9'-xanthene] (PubChem CID 134956565) has the molecular formula C23H13BrN2O and a molecular weight of 413.27 g/mol. Its IUPAC name is 2'-bromospiro[3,13-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-8,9'-xanthene].

Molecular Properties

Compound Name2'-bromospiro[3,13-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-8,9'-xanthene]
PubChem CID134956565
Molecular FormulaC23H13BrN2O
Molecular Weight413.27 g/mol
Exact Mass412.02
IUPAC Name2'-bromospiro[3,13-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-8,9'-xanthene]
SMILESBrc1ccc2c(c1)C1(c3ccccc3O2)c2cccnc2-c2ncccc21
InChIInChI=1S/C23H13BrN2O/c24-14-9-10-20-18(13-14)23(15-5-1-2-8-19(15)27-20)16-6-3-11-25-21(16)22-17(23)7-4-12-26-22/h1-13H
InChIKeyZGYZQXZYALDWFQ-UHFFFAOYSA-N
XLogP5.71
TPSA35.01 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500413.27
LogP ≤ 55.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2'-bromospiro[3,13-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-8,9'-xanthene]?
The IUPAC name of 2'-bromospiro[3,13-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-8,9'-xanthene] (CID 134956565) is 2'-bromospiro[3,13-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-8,9'-xanthene].
What is the SMILES notation for 2'-bromospiro[3,13-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-8,9'-xanthene]?
The canonical SMILES for 2'-bromospiro[3,13-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-8,9'-xanthene] is Brc1ccc2c(c1)C1(c3ccccc3O2)c2cccnc2-c2ncccc21.
What is the InChIKey of 2'-bromospiro[3,13-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-8,9'-xanthene]?
The InChIKey is ZGYZQXZYALDWFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H13BrN2O/c24-14-9-10-20-18(13-14)23(15-5-1-2-8-19(15)27-20)16-6-3-11-25-21(16)22-17(23)7-4-12-26-22/h1-13H.
What are the key properties of 2'-bromospiro[3,13-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-8,9'-xanthene]?
2'-bromospiro[3,13-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-8,9'-xanthene] has a molecular weight of 413.27 g/mol, XLogP of 5.71, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2'-bromospiro[3,13-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-8,9'-xanthene] is sourced from PubChem (CID 134956565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).