2-(3-chloropyrazin-2-yl)-9,9-dimethyl-10-oxa-1-azatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraen-11-one

C16H12ClN3O2 — CID 88947491

IUPAC2-(3-chloropyrazin-2-yl)-9,9-dimethyl-10-oxa-1-azatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraen-11-one
SMILESCC1(C)OC(=O)n2c(-c3nccnc3Cl)cc3cccc1c32
InChIInChI=1S/C16H12ClN3O2/c1-16(2)10-5-3-4-9-8-11(12-14(17)19-7-6-18-12)20(13(9)10)15(21)22-16/h3-8H,1-2H3
InChIKeyYOSADNAUEFISSB-UHFFFAOYSA-N
MW313.74 g/mol
LogP3.99
Rot. Bonds1

About 2-(3-chloropyrazin-2-yl)-9,9-dimethyl-10-oxa-1-azatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraen-11-one

2-(3-chloropyrazin-2-yl)-9,9-dimethyl-10-oxa-1-azatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraen-11-one (PubChem CID 88947491) has the molecular formula C16H12ClN3O2 and a molecular weight of 313.74 g/mol. Its IUPAC name is 2-(3-chloropyrazin-2-yl)-9,9-dimethyl-10-oxa-1-azatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraen-11-one.

Molecular Properties

Compound Name2-(3-chloropyrazin-2-yl)-9,9-dimethyl-10-oxa-1-azatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraen-11-one
PubChem CID88947491
Molecular FormulaC16H12ClN3O2
Molecular Weight313.74 g/mol
Exact Mass313.06
IUPAC Name2-(3-chloropyrazin-2-yl)-9,9-dimethyl-10-oxa-1-azatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraen-11-one
SMILESCC1(C)OC(=O)n2c(-c3nccnc3Cl)cc3cccc1c32
InChIInChI=1S/C16H12ClN3O2/c1-16(2)10-5-3-4-9-8-11(12-14(17)19-7-6-18-12)20(13(9)10)15(21)22-16/h3-8H,1-2H3
InChIKeyYOSADNAUEFISSB-UHFFFAOYSA-N
XLogP3.99
TPSA57.01 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.74
LogP ≤ 53.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 2-(3-chloropyrazin-2-yl)-9,9-dimethyl-10-oxa-1-azatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraen-11-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-(3-chloropyrazin-2-yl)-9,9-dimethyl-10-oxa-1-azatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraen-11-one?
The IUPAC name of 2-(3-chloropyrazin-2-yl)-9,9-dimethyl-10-oxa-1-azatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraen-11-one (CID 88947491) is 2-(3-chloropyrazin-2-yl)-9,9-dimethyl-10-oxa-1-azatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraen-11-one.
What is the SMILES notation for 2-(3-chloropyrazin-2-yl)-9,9-dimethyl-10-oxa-1-azatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraen-11-one?
The canonical SMILES for 2-(3-chloropyrazin-2-yl)-9,9-dimethyl-10-oxa-1-azatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraen-11-one is CC1(C)OC(=O)n2c(-c3nccnc3Cl)cc3cccc1c32.
What is the InChIKey of 2-(3-chloropyrazin-2-yl)-9,9-dimethyl-10-oxa-1-azatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraen-11-one?
The InChIKey is YOSADNAUEFISSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12ClN3O2/c1-16(2)10-5-3-4-9-8-11(12-14(17)19-7-6-18-12)20(13(9)10)15(21)22-16/h3-8H,1-2H3.
What are the key properties of 2-(3-chloropyrazin-2-yl)-9,9-dimethyl-10-oxa-1-azatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraen-11-one?
2-(3-chloropyrazin-2-yl)-9,9-dimethyl-10-oxa-1-azatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraen-11-one has a molecular weight of 313.74 g/mol, XLogP of 3.99, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-chloropyrazin-2-yl)-9,9-dimethyl-10-oxa-1-azatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraen-11-one is sourced from PubChem (CID 88947491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).