2-bromo-7-(1-pyrazol-1-ylethyl)-12-oxa-3-thia-6-azatricyclo[6.4.1.04,13]trideca-1,4(13),7-trien-5-one

C15H14BrN3O2S — CID 162755533

IUPAC2-bromo-7-(1-pyrazol-1-ylethyl)-12-oxa-3-thia-6-azatricyclo[6.4.1.04,13]trideca-1,4(13),7-trien-5-one
SMILESCC(c1[nH]c(=O)c2sc(Br)c3c2c1CCCO3)n1cccn1
InChIInChI=1S/C15H14BrN3O2S/c1-8(19-6-3-5-17-19)11-9-4-2-7-21-12-10(9)13(15(20)18-11)22-14(12)16/h3,5-6,8H,2,4,7H2,1H3,(H,18,20)
InChIKeyLMPFWPINUGQXCN-UHFFFAOYSA-N
MW380.27 g/mol
LogP3.48
Rot. Bonds2

About 2-bromo-7-(1-pyrazol-1-ylethyl)-12-oxa-3-thia-6-azatricyclo[6.4.1.04,13]trideca-1,4(13),7-trien-5-one

2-bromo-7-(1-pyrazol-1-ylethyl)-12-oxa-3-thia-6-azatricyclo[6.4.1.04,13]trideca-1,4(13),7-trien-5-one (PubChem CID 162755533) has the molecular formula C15H14BrN3O2S and a molecular weight of 380.27 g/mol. Its IUPAC name is 2-bromo-7-(1-pyrazol-1-ylethyl)-12-oxa-3-thia-6-azatricyclo[6.4.1.04,13]trideca-1,4(13),7-trien-5-one.

Molecular Properties

Compound Name2-bromo-7-(1-pyrazol-1-ylethyl)-12-oxa-3-thia-6-azatricyclo[6.4.1.04,13]trideca-1,4(13),7-trien-5-one
PubChem CID162755533
Molecular FormulaC15H14BrN3O2S
Molecular Weight380.27 g/mol
Exact Mass379.00
IUPAC Name2-bromo-7-(1-pyrazol-1-ylethyl)-12-oxa-3-thia-6-azatricyclo[6.4.1.04,13]trideca-1,4(13),7-trien-5-one
SMILESCC(c1[nH]c(=O)c2sc(Br)c3c2c1CCCO3)n1cccn1
InChIInChI=1S/C15H14BrN3O2S/c1-8(19-6-3-5-17-19)11-9-4-2-7-21-12-10(9)13(15(20)18-11)22-14(12)16/h3,5-6,8H,2,4,7H2,1H3,(H,18,20)
InChIKeyLMPFWPINUGQXCN-UHFFFAOYSA-N
XLogP3.48
TPSA59.91 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.27
LogP ≤ 53.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-bromo-7-(1-pyrazol-1-ylethyl)-12-oxa-3-thia-6-azatricyclo[6.4.1.04,13]trideca-1,4(13),7-trien-5-one?
The IUPAC name of 2-bromo-7-(1-pyrazol-1-ylethyl)-12-oxa-3-thia-6-azatricyclo[6.4.1.04,13]trideca-1,4(13),7-trien-5-one (CID 162755533) is 2-bromo-7-(1-pyrazol-1-ylethyl)-12-oxa-3-thia-6-azatricyclo[6.4.1.04,13]trideca-1,4(13),7-trien-5-one.
What is the SMILES notation for 2-bromo-7-(1-pyrazol-1-ylethyl)-12-oxa-3-thia-6-azatricyclo[6.4.1.04,13]trideca-1,4(13),7-trien-5-one?
The canonical SMILES for 2-bromo-7-(1-pyrazol-1-ylethyl)-12-oxa-3-thia-6-azatricyclo[6.4.1.04,13]trideca-1,4(13),7-trien-5-one is CC(c1[nH]c(=O)c2sc(Br)c3c2c1CCCO3)n1cccn1.
What is the InChIKey of 2-bromo-7-(1-pyrazol-1-ylethyl)-12-oxa-3-thia-6-azatricyclo[6.4.1.04,13]trideca-1,4(13),7-trien-5-one?
The InChIKey is LMPFWPINUGQXCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14BrN3O2S/c1-8(19-6-3-5-17-19)11-9-4-2-7-21-12-10(9)13(15(20)18-11)22-14(12)16/h3,5-6,8H,2,4,7H2,1H3,(H,18,20).
What are the key properties of 2-bromo-7-(1-pyrazol-1-ylethyl)-12-oxa-3-thia-6-azatricyclo[6.4.1.04,13]trideca-1,4(13),7-trien-5-one?
2-bromo-7-(1-pyrazol-1-ylethyl)-12-oxa-3-thia-6-azatricyclo[6.4.1.04,13]trideca-1,4(13),7-trien-5-one has a molecular weight of 380.27 g/mol, XLogP of 3.48, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-7-(1-pyrazol-1-ylethyl)-12-oxa-3-thia-6-azatricyclo[6.4.1.04,13]trideca-1,4(13),7-trien-5-one is sourced from PubChem (CID 162755533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).