13-bromo-7-methoxy-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

C22H15BrN2O2 — CID 19364867

IUPAC13-bromo-7-methoxy-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
SMILESCOc1cc2c(=O)c(Cc3cccnc3)cn3c4cc(Br)ccc4c(c1)c23
InChIInChI=1S/C22H15BrN2O2/c1-27-16-9-18-17-5-4-15(23)8-20(17)25-12-14(7-13-3-2-6-24-11-13)22(26)19(10-16)21(18)25/h2-6,8-12H,7H2,1H3
InChIKeyFJDYUGKPZVJWHT-UHFFFAOYSA-N
MW419.28 g/mol
LogP4.80
Rot. Bonds3

About 13-bromo-7-methoxy-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-methoxy-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 19364867) has the molecular formula C22H15BrN2O2 and a molecular weight of 419.28 g/mol. Its IUPAC name is 13-bromo-7-methoxy-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-methoxy-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 CID19364867
Molecular FormulaC22H15BrN2O2
Molecular Weight419.28 g/mol
Exact Mass418.03
IUPAC Name13-bromo-7-methoxy-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
SMILESCOc1cc2c(=O)c(Cc3cccnc3)cn3c4cc(Br)ccc4c(c1)c23
InChIInChI=1S/C22H15BrN2O2/c1-27-16-9-18-17-5-4-15(23)8-20(17)25-12-14(7-13-3-2-6-24-11-13)22(26)19(10-16)21(18)25/h2-6,8-12H,7H2,1H3
InChIKeyFJDYUGKPZVJWHT-UHFFFAOYSA-N
XLogP4.80
TPSA43.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.28
LogP ≤ 54.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 13-bromo-7-methoxy-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-methoxy-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-methoxy-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 19364867) is 13-bromo-7-methoxy-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-methoxy-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-methoxy-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 COc1cc2c(=O)c(Cc3cccnc3)cn3c4cc(Br)ccc4c(c1)c23.
What is the InChIKey of 13-bromo-7-methoxy-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 FJDYUGKPZVJWHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H15BrN2O2/c1-27-16-9-18-17-5-4-15(23)8-20(17)25-12-14(7-13-3-2-6-24-11-13)22(26)19(10-16)21(18)25/h2-6,8-12H,7H2,1H3.
What are the key properties of 13-bromo-7-methoxy-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-methoxy-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 419.28 g/mol, XLogP of 4.80, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 13-bromo-7-methoxy-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 19364867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).