1-(5-bromo-6-chloro-4-methoxy-10-methyl-3,8,12-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5-tetraen-12-yl)-2-hydroxyethanone

C14H15BrClN3O3 — CID 164791328

IUPAC1-(5-bromo-6-chloro-4-methoxy-10-methyl-3,8,12-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5-tetraen-12-yl)-2-hydroxyethanone
SMILESCOc1nc2c3c([nH]c2c(Cl)c1Br)C(C)CN(C(=O)CO)C3
InChIInChI=1S/C14H15BrClN3O3/c1-6-3-19(8(21)5-20)4-7-11(6)17-13-10(16)9(15)14(22-2)18-12(7)13/h6,17,20H,3-5H2,1-2H3
InChIKeyIJANLPYFHJFARZ-UHFFFAOYSA-N
MW388.65 g/mol
LogP2.43
Rot. Bonds2

About 1-(5-bromo-6-chloro-4-methoxy-10-methyl-3,8,12-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5-tetraen-12-yl)-2-hydroxyethanone

1-(5-bromo-6-chloro-4-methoxy-10-methyl-3,8,12-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5-tetraen-12-yl)-2-hydroxyethanone (PubChem CID 164791328) has the molecular formula C14H15BrClN3O3 and a molecular weight of 388.65 g/mol. Its IUPAC name is 1-(5-bromo-6-chloro-4-methoxy-10-methyl-3,8,12-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5-tetraen-12-yl)-2-hydroxyethanone.

Molecular Properties

Compound Name1-(5-bromo-6-chloro-4-methoxy-10-methyl-3,8,12-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5-tetraen-12-yl)-2-hydroxyethanone
PubChem CID164791328
Molecular FormulaC14H15BrClN3O3
Molecular Weight388.65 g/mol
Exact Mass387.00
IUPAC Name1-(5-bromo-6-chloro-4-methoxy-10-methyl-3,8,12-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5-tetraen-12-yl)-2-hydroxyethanone
SMILESCOc1nc2c3c([nH]c2c(Cl)c1Br)C(C)CN(C(=O)CO)C3
InChIInChI=1S/C14H15BrClN3O3/c1-6-3-19(8(21)5-20)4-7-11(6)17-13-10(16)9(15)14(22-2)18-12(7)13/h6,17,20H,3-5H2,1-2H3
InChIKeyIJANLPYFHJFARZ-UHFFFAOYSA-N
XLogP2.43
TPSA78.45 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.65
LogP ≤ 52.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 1-(5-bromo-6-chloro-4-methoxy-10-methyl-3,8,12-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5-tetraen-12-yl)-2-hydroxyethanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-(5-bromo-6-chloro-4-methoxy-10-methyl-3,8,12-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5-tetraen-12-yl)-2-hydroxyethanone?
The IUPAC name of 1-(5-bromo-6-chloro-4-methoxy-10-methyl-3,8,12-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5-tetraen-12-yl)-2-hydroxyethanone (CID 164791328) is 1-(5-bromo-6-chloro-4-methoxy-10-methyl-3,8,12-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5-tetraen-12-yl)-2-hydroxyethanone.
What is the SMILES notation for 1-(5-bromo-6-chloro-4-methoxy-10-methyl-3,8,12-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5-tetraen-12-yl)-2-hydroxyethanone?
The canonical SMILES for 1-(5-bromo-6-chloro-4-methoxy-10-methyl-3,8,12-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5-tetraen-12-yl)-2-hydroxyethanone is COc1nc2c3c([nH]c2c(Cl)c1Br)C(C)CN(C(=O)CO)C3.
What is the InChIKey of 1-(5-bromo-6-chloro-4-methoxy-10-methyl-3,8,12-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5-tetraen-12-yl)-2-hydroxyethanone?
The InChIKey is IJANLPYFHJFARZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15BrClN3O3/c1-6-3-19(8(21)5-20)4-7-11(6)17-13-10(16)9(15)14(22-2)18-12(7)13/h6,17,20H,3-5H2,1-2H3.
What are the key properties of 1-(5-bromo-6-chloro-4-methoxy-10-methyl-3,8,12-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5-tetraen-12-yl)-2-hydroxyethanone?
1-(5-bromo-6-chloro-4-methoxy-10-methyl-3,8,12-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5-tetraen-12-yl)-2-hydroxyethanone has a molecular weight of 388.65 g/mol, XLogP of 2.43, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-bromo-6-chloro-4-methoxy-10-methyl-3,8,12-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5-tetraen-12-yl)-2-hydroxyethanone is sourced from PubChem (CID 164791328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).