13-bromo-9,9,15-trimethyl-8-oxa-11,17-diazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,12,14,16-heptaene

C17H15BrN2O — CID 83168913

IUPAC13-bromo-9,9,15-trimethyl-8-oxa-11,17-diazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,12,14,16-heptaene
SMILESCc1cc(Br)cn2c3c(nc12)-c1ccccc1OC3(C)C
InChIInChI=1S/C17H15BrN2O/c1-10-8-11(18)9-20-15-14(19-16(10)20)12-6-4-5-7-13(12)21-17(15,2)3/h4-9H,1-3H3
InChIKeyUNQBUWWRBBRAIS-UHFFFAOYSA-N
MW343.22 g/mol
LogP4.70
Rot. Bonds

About 13-bromo-9,9,15-trimethyl-8-oxa-11,17-diazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,12,14,16-heptaene

13-bromo-9,9,15-trimethyl-8-oxa-11,17-diazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,12,14,16-heptaene (PubChem CID 83168913) has the molecular formula C17H15BrN2O and a molecular weight of 343.22 g/mol. Its IUPAC name is 13-bromo-9,9,15-trimethyl-8-oxa-11,17-diazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,12,14,16-heptaene.

Molecular Properties

Compound Name13-bromo-9,9,15-trimethyl-8-oxa-11,17-diazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,12,14,16-heptaene
PubChem CID83168913
Molecular FormulaC17H15BrN2O
Molecular Weight343.22 g/mol
Exact Mass342.04
IUPAC Name13-bromo-9,9,15-trimethyl-8-oxa-11,17-diazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,12,14,16-heptaene
SMILESCc1cc(Br)cn2c3c(nc12)-c1ccccc1OC3(C)C
InChIInChI=1S/C17H15BrN2O/c1-10-8-11(18)9-20-15-14(19-16(10)20)12-6-4-5-7-13(12)21-17(15,2)3/h4-9H,1-3H3
InChIKeyUNQBUWWRBBRAIS-UHFFFAOYSA-N
XLogP4.70
TPSA26.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.22
LogP ≤ 54.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 13-bromo-9,9,15-trimethyl-8-oxa-11,17-diazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,12,14,16-heptaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 13-bromo-9,9,15-trimethyl-8-oxa-11,17-diazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,12,14,16-heptaene?
The IUPAC name of 13-bromo-9,9,15-trimethyl-8-oxa-11,17-diazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,12,14,16-heptaene (CID 83168913) is 13-bromo-9,9,15-trimethyl-8-oxa-11,17-diazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,12,14,16-heptaene.
What is the SMILES notation for 13-bromo-9,9,15-trimethyl-8-oxa-11,17-diazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,12,14,16-heptaene?
The canonical SMILES for 13-bromo-9,9,15-trimethyl-8-oxa-11,17-diazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,12,14,16-heptaene is Cc1cc(Br)cn2c3c(nc12)-c1ccccc1OC3(C)C.
What is the InChIKey of 13-bromo-9,9,15-trimethyl-8-oxa-11,17-diazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,12,14,16-heptaene?
The InChIKey is UNQBUWWRBBRAIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15BrN2O/c1-10-8-11(18)9-20-15-14(19-16(10)20)12-6-4-5-7-13(12)21-17(15,2)3/h4-9H,1-3H3.
What are the key properties of 13-bromo-9,9,15-trimethyl-8-oxa-11,17-diazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,12,14,16-heptaene?
13-bromo-9,9,15-trimethyl-8-oxa-11,17-diazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,12,14,16-heptaene has a molecular weight of 343.22 g/mol, XLogP of 4.70, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 13-bromo-9,9,15-trimethyl-8-oxa-11,17-diazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,12,14,16-heptaene is sourced from PubChem (CID 83168913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).