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

C27H18BrN3O2 — CID 19364917

IUPAC13-bromo-7-(pyridin-3-ylmethoxy)-3-(pyridin-3-ylmethyl)-1-azatetracyclo[7.6.1.05,16.010,15]hexadeca-2,5,7,9(16),10(15),11,13-heptaen-4-one
SMILESO=c1c(Cc2cccnc2)cn2c3cc(Br)ccc3c3cc(OCc4cccnc4)cc1c32
InChIInChI=1S/C27H18BrN3O2/c28-20-5-6-22-23-11-21(33-16-18-4-2-8-30-14-18)12-24-26(23)31(25(22)10-20)15-19(27(24)32)9-17-3-1-7-29-13-17/h1-8,10-15H,9,16H2
InChIKeyZQPLXVIYADYDNV-UHFFFAOYSA-N
MW496.36 g/mol
LogP5.77
Rot. Bonds5

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

13-bromo-7-(pyridin-3-ylmethoxy)-3-(pyridin-3-ylmethyl)-1-azatetracyclo[7.6.1.05,16.010,15]hexadeca-2,5,7,9(16),10(15),11,13-heptaen-4-one (PubChem CID 19364917) has the molecular formula C27H18BrN3O2 and a molecular weight of 496.36 g/mol. Its IUPAC name is 13-bromo-7-(pyridin-3-ylmethoxy)-3-(pyridin-3-ylmethyl)-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-7-(pyridin-3-ylmethoxy)-3-(pyridin-3-ylmethyl)-1-azatetracyclo[7.6.1.05,16.010,15]hexadeca-2,5,7,9(16),10(15),11,13-heptaen-4-one
PubChem CID19364917
Molecular FormulaC27H18BrN3O2
Molecular Weight496.36 g/mol
Exact Mass495.06
IUPAC Name13-bromo-7-(pyridin-3-ylmethoxy)-3-(pyridin-3-ylmethyl)-1-azatetracyclo[7.6.1.05,16.010,15]hexadeca-2,5,7,9(16),10(15),11,13-heptaen-4-one
SMILESO=c1c(Cc2cccnc2)cn2c3cc(Br)ccc3c3cc(OCc4cccnc4)cc1c32
InChIInChI=1S/C27H18BrN3O2/c28-20-5-6-22-23-11-21(33-16-18-4-2-8-30-14-18)12-24-26(23)31(25(22)10-20)15-19(27(24)32)9-17-3-1-7-29-13-17/h1-8,10-15H,9,16H2
InChIKeyZQPLXVIYADYDNV-UHFFFAOYSA-N
XLogP5.77
TPSA56.49 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500496.36
LogP ≤ 55.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 13-bromo-7-(pyridin-3-ylmethoxy)-3-(pyridin-3-ylmethyl)-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-7-(pyridin-3-ylmethoxy)-3-(pyridin-3-ylmethyl)-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-7-(pyridin-3-ylmethoxy)-3-(pyridin-3-ylmethyl)-1-azatetracyclo[7.6.1.05,16.010,15]hexadeca-2,5,7,9(16),10(15),11,13-heptaen-4-one (CID 19364917) is 13-bromo-7-(pyridin-3-ylmethoxy)-3-(pyridin-3-ylmethyl)-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-7-(pyridin-3-ylmethoxy)-3-(pyridin-3-ylmethyl)-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-7-(pyridin-3-ylmethoxy)-3-(pyridin-3-ylmethyl)-1-azatetracyclo[7.6.1.05,16.010,15]hexadeca-2,5,7,9(16),10(15),11,13-heptaen-4-one is O=c1c(Cc2cccnc2)cn2c3cc(Br)ccc3c3cc(OCc4cccnc4)cc1c32.
What is the InChIKey of 13-bromo-7-(pyridin-3-ylmethoxy)-3-(pyridin-3-ylmethyl)-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 ZQPLXVIYADYDNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H18BrN3O2/c28-20-5-6-22-23-11-21(33-16-18-4-2-8-30-14-18)12-24-26(23)31(25(22)10-20)15-19(27(24)32)9-17-3-1-7-29-13-17/h1-8,10-15H,9,16H2.
What are the key properties of 13-bromo-7-(pyridin-3-ylmethoxy)-3-(pyridin-3-ylmethyl)-1-azatetracyclo[7.6.1.05,16.010,15]hexadeca-2,5,7,9(16),10(15),11,13-heptaen-4-one?
13-bromo-7-(pyridin-3-ylmethoxy)-3-(pyridin-3-ylmethyl)-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 496.36 g/mol, XLogP of 5.77, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 13-bromo-7-(pyridin-3-ylmethoxy)-3-(pyridin-3-ylmethyl)-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 19364917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).