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

C23H17BrN2O2 — CID 19364894

IUPAC13-bromo-7-methoxy-3-[(5-methyl-3-pyridinyl)methyl]-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(Cc3cncc(C)c3)cn3c4cc(Br)ccc4c(c1)c23
InChIInChI=1S/C23H17BrN2O2/c1-13-5-14(11-25-10-13)6-15-12-26-21-7-16(24)3-4-18(21)19-8-17(28-2)9-20(22(19)26)23(15)27/h3-5,7-12H,6H2,1-2H3
InChIKeyKANPMOOJPSRARR-UHFFFAOYSA-N
MW433.31 g/mol
LogP5.11
Rot. Bonds3

About 13-bromo-7-methoxy-3-[(5-methyl-3-pyridinyl)methyl]-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-[(5-methyl-3-pyridinyl)methyl]-1-azatetracyclo[7.6.1.05,16.010,15]hexadeca-2,5,7,9(16),10(15),11,13-heptaen-4-one (PubChem CID 19364894) has the molecular formula C23H17BrN2O2 and a molecular weight of 433.31 g/mol. Its IUPAC name is 13-bromo-7-methoxy-3-[(5-methyl-3-pyridinyl)methyl]-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-[(5-methyl-3-pyridinyl)methyl]-1-azatetracyclo[7.6.1.05,16.010,15]hexadeca-2,5,7,9(16),10(15),11,13-heptaen-4-one
PubChem CID19364894
Molecular FormulaC23H17BrN2O2
Molecular Weight433.31 g/mol
Exact Mass432.05
IUPAC Name13-bromo-7-methoxy-3-[(5-methyl-3-pyridinyl)methyl]-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(Cc3cncc(C)c3)cn3c4cc(Br)ccc4c(c1)c23
InChIInChI=1S/C23H17BrN2O2/c1-13-5-14(11-25-10-13)6-15-12-26-21-7-16(24)3-4-18(21)19-8-17(28-2)9-20(22(19)26)23(15)27/h3-5,7-12H,6H2,1-2H3
InChIKeyKANPMOOJPSRARR-UHFFFAOYSA-N
XLogP5.11
TPSA43.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500433.31
LogP ≤ 55.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 13-bromo-7-methoxy-3-[(5-methyl-3-pyridinyl)methyl]-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-[(5-methyl-3-pyridinyl)methyl]-1-azatetracyclo[7.6.1.05,16.010,15]hexadeca-2,5,7,9(16),10(15),11,13-heptaen-4-one (CID 19364894) is 13-bromo-7-methoxy-3-[(5-methyl-3-pyridinyl)methyl]-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-[(5-methyl-3-pyridinyl)methyl]-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-[(5-methyl-3-pyridinyl)methyl]-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(Cc3cncc(C)c3)cn3c4cc(Br)ccc4c(c1)c23.
What is the InChIKey of 13-bromo-7-methoxy-3-[(5-methyl-3-pyridinyl)methyl]-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 KANPMOOJPSRARR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H17BrN2O2/c1-13-5-14(11-25-10-13)6-15-12-26-21-7-16(24)3-4-18(21)19-8-17(28-2)9-20(22(19)26)23(15)27/h3-5,7-12H,6H2,1-2H3.
What are the key properties of 13-bromo-7-methoxy-3-[(5-methyl-3-pyridinyl)methyl]-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-[(5-methyl-3-pyridinyl)methyl]-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 433.31 g/mol, XLogP of 5.11, 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-[(5-methyl-3-pyridinyl)methyl]-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 19364894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).