12-(2,3-dihydro-1,4-benzoxazin-4-ylmethyl)-8-methyl-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9,11-tetraen-7-one

C17H15N5O2S — CID 47055025

IUPAC12-(2,3-dihydro-1,4-benzoxazin-4-ylmethyl)-8-methyl-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9,11-tetraen-7-one
SMILESCn1c(=O)c2sccc2n2c(CN3CCOc4ccccc43)nnc12
InChIInChI=1S/C17H15N5O2S/c1-20-16(23)15-12(6-9-25-15)22-14(18-19-17(20)22)10-21-7-8-24-13-5-3-2-4-11(13)21/h2-6,9H,7-8,10H2,1H3
InChIKeyMAQWNOSLUVFROL-UHFFFAOYSA-N
MW353.41 g/mol
LogP2.04
Rot. Bonds2

About 12-(2,3-dihydro-1,4-benzoxazin-4-ylmethyl)-8-methyl-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9,11-tetraen-7-one

12-(2,3-dihydro-1,4-benzoxazin-4-ylmethyl)-8-methyl-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9,11-tetraen-7-one (PubChem CID 47055025) has the molecular formula C17H15N5O2S and a molecular weight of 353.41 g/mol. Its IUPAC name is 12-(2,3-dihydro-1,4-benzoxazin-4-ylmethyl)-8-methyl-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9,11-tetraen-7-one.

Molecular Properties

Compound Name12-(2,3-dihydro-1,4-benzoxazin-4-ylmethyl)-8-methyl-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9,11-tetraen-7-one
PubChem CID47055025
Molecular FormulaC17H15N5O2S
Molecular Weight353.41 g/mol
Exact Mass353.09
IUPAC Name12-(2,3-dihydro-1,4-benzoxazin-4-ylmethyl)-8-methyl-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9,11-tetraen-7-one
SMILESCn1c(=O)c2sccc2n2c(CN3CCOc4ccccc43)nnc12
InChIInChI=1S/C17H15N5O2S/c1-20-16(23)15-12(6-9-25-15)22-14(18-19-17(20)22)10-21-7-8-24-13-5-3-2-4-11(13)21/h2-6,9H,7-8,10H2,1H3
InChIKeyMAQWNOSLUVFROL-UHFFFAOYSA-N
XLogP2.04
TPSA64.66 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.41
LogP ≤ 52.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze 12-(2,3-dihydro-1,4-benzoxazin-4-ylmethyl)-8-methyl-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9,11-tetraen-7-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 12-(2,3-dihydro-1,4-benzoxazin-4-ylmethyl)-8-methyl-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9,11-tetraen-7-one?
The IUPAC name of 12-(2,3-dihydro-1,4-benzoxazin-4-ylmethyl)-8-methyl-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9,11-tetraen-7-one (CID 47055025) is 12-(2,3-dihydro-1,4-benzoxazin-4-ylmethyl)-8-methyl-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9,11-tetraen-7-one.
What is the SMILES notation for 12-(2,3-dihydro-1,4-benzoxazin-4-ylmethyl)-8-methyl-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9,11-tetraen-7-one?
The canonical SMILES for 12-(2,3-dihydro-1,4-benzoxazin-4-ylmethyl)-8-methyl-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9,11-tetraen-7-one is Cn1c(=O)c2sccc2n2c(CN3CCOc4ccccc43)nnc12.
What is the InChIKey of 12-(2,3-dihydro-1,4-benzoxazin-4-ylmethyl)-8-methyl-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9,11-tetraen-7-one?
The InChIKey is MAQWNOSLUVFROL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15N5O2S/c1-20-16(23)15-12(6-9-25-15)22-14(18-19-17(20)22)10-21-7-8-24-13-5-3-2-4-11(13)21/h2-6,9H,7-8,10H2,1H3.
What are the key properties of 12-(2,3-dihydro-1,4-benzoxazin-4-ylmethyl)-8-methyl-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9,11-tetraen-7-one?
12-(2,3-dihydro-1,4-benzoxazin-4-ylmethyl)-8-methyl-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9,11-tetraen-7-one has a molecular weight of 353.41 g/mol, XLogP of 2.04, 2 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 12-(2,3-dihydro-1,4-benzoxazin-4-ylmethyl)-8-methyl-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9,11-tetraen-7-one is sourced from PubChem (CID 47055025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).