13-bromo-3-methyl-7-(pyridin-3-ylmethoxy)-1-azatetracyclo[7.6.1.05,16.010,15]hexadeca-2,5,7,9(16),10(15),11,13-heptaen-4-one

C22H15BrN2O2 — CID 19364901

IUPAC13-bromo-3-methyl-7-(pyridin-3-ylmethoxy)-1-azatetracyclo[7.6.1.05,16.010,15]hexadeca-2,5,7,9(16),10(15),11,13-heptaen-4-one
SMILESCc1cn2c3cc(Br)ccc3c3cc(OCc4cccnc4)cc(c1=O)c32
InChIInChI=1S/C22H15BrN2O2/c1-13-11-25-20-7-15(23)4-5-17(20)18-8-16(9-19(21(18)25)22(13)26)27-12-14-3-2-6-24-10-14/h2-11H,12H2,1H3
InChIKeyQUKDWUUCGOWHRR-UHFFFAOYSA-N
MW419.28 g/mol
LogP5.09
Rot. Bonds3

About 13-bromo-3-methyl-7-(pyridin-3-ylmethoxy)-1-azatetracyclo[7.6.1.05,16.010,15]hexadeca-2,5,7,9(16),10(15),11,13-heptaen-4-one

13-bromo-3-methyl-7-(pyridin-3-ylmethoxy)-1-azatetracyclo[7.6.1.05,16.010,15]hexadeca-2,5,7,9(16),10(15),11,13-heptaen-4-one (PubChem CID 19364901) has the molecular formula C22H15BrN2O2 and a molecular weight of 419.28 g/mol. Its IUPAC name is 13-bromo-3-methyl-7-(pyridin-3-ylmethoxy)-1-azatetracyclo[7.6.1.05,16.010,15]hexadeca-2,5,7,9(16),10(15),11,13-heptaen-4-one.

Molecular Properties

Compound Name13-bromo-3-methyl-7-(pyridin-3-ylmethoxy)-1-azatetracyclo[7.6.1.05,16.010,15]hexadeca-2,5,7,9(16),10(15),11,13-heptaen-4-one
PubChem CID19364901
Molecular FormulaC22H15BrN2O2
Molecular Weight419.28 g/mol
Exact Mass418.03
IUPAC Name13-bromo-3-methyl-7-(pyridin-3-ylmethoxy)-1-azatetracyclo[7.6.1.05,16.010,15]hexadeca-2,5,7,9(16),10(15),11,13-heptaen-4-one
SMILESCc1cn2c3cc(Br)ccc3c3cc(OCc4cccnc4)cc(c1=O)c32
InChIInChI=1S/C22H15BrN2O2/c1-13-11-25-20-7-15(23)4-5-17(20)18-8-16(9-19(21(18)25)22(13)26)27-12-14-3-2-6-24-10-14/h2-11H,12H2,1H3
InChIKeyQUKDWUUCGOWHRR-UHFFFAOYSA-N
XLogP5.09
TPSA43.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500419.28
LogP ≤ 55.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 13-bromo-3-methyl-7-(pyridin-3-ylmethoxy)-1-azatetracyclo[7.6.1.05,16.010,15]hexadeca-2,5,7,9(16),10(15),11,13-heptaen-4-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 13-bromo-3-methyl-7-(pyridin-3-ylmethoxy)-1-azatetracyclo[7.6.1.05,16.010,15]hexadeca-2,5,7,9(16),10(15),11,13-heptaen-4-one?
The IUPAC name of 13-bromo-3-methyl-7-(pyridin-3-ylmethoxy)-1-azatetracyclo[7.6.1.05,16.010,15]hexadeca-2,5,7,9(16),10(15),11,13-heptaen-4-one (CID 19364901) is 13-bromo-3-methyl-7-(pyridin-3-ylmethoxy)-1-azatetracyclo[7.6.1.05,16.010,15]hexadeca-2,5,7,9(16),10(15),11,13-heptaen-4-one.
What is the SMILES notation for 13-bromo-3-methyl-7-(pyridin-3-ylmethoxy)-1-azatetracyclo[7.6.1.05,16.010,15]hexadeca-2,5,7,9(16),10(15),11,13-heptaen-4-one?
The canonical SMILES for 13-bromo-3-methyl-7-(pyridin-3-ylmethoxy)-1-azatetracyclo[7.6.1.05,16.010,15]hexadeca-2,5,7,9(16),10(15),11,13-heptaen-4-one is Cc1cn2c3cc(Br)ccc3c3cc(OCc4cccnc4)cc(c1=O)c32.
What is the InChIKey of 13-bromo-3-methyl-7-(pyridin-3-ylmethoxy)-1-azatetracyclo[7.6.1.05,16.010,15]hexadeca-2,5,7,9(16),10(15),11,13-heptaen-4-one?
The InChIKey is QUKDWUUCGOWHRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H15BrN2O2/c1-13-11-25-20-7-15(23)4-5-17(20)18-8-16(9-19(21(18)25)22(13)26)27-12-14-3-2-6-24-10-14/h2-11H,12H2,1H3.
What are the key properties of 13-bromo-3-methyl-7-(pyridin-3-ylmethoxy)-1-azatetracyclo[7.6.1.05,16.010,15]hexadeca-2,5,7,9(16),10(15),11,13-heptaen-4-one?
13-bromo-3-methyl-7-(pyridin-3-ylmethoxy)-1-azatetracyclo[7.6.1.05,16.010,15]hexadeca-2,5,7,9(16),10(15),11,13-heptaen-4-one has a molecular weight of 419.28 g/mol, XLogP of 5.09, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 13-bromo-3-methyl-7-(pyridin-3-ylmethoxy)-1-azatetracyclo[7.6.1.05,16.010,15]hexadeca-2,5,7,9(16),10(15),11,13-heptaen-4-one is sourced from PubChem (CID 19364901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).