3-[(2R)-2,3-dihydroxypropoxy]-10,10-dimethyl-1,4-diazatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraen-2-one

C16H20N2O4 — CID 90469307

IUPAC3-[(2R)-2,3-dihydroxypropoxy]-10,10-dimethyl-1,4-diazatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraen-2-one
SMILESCC1(C)CCn2c(=O)c(OC[C@H](O)CO)nc3cccc1c32
InChIInChI=1S/C16H20N2O4/c1-16(2)6-7-18-13-11(16)4-3-5-12(13)17-14(15(18)21)22-9-10(20)8-19/h3-5,10,19-20H,6-9H2,1-2H3/t10-/m1/s1
InChIKeyGAKSSMRBSZZAKY-SNVBAGLBSA-N
MW304.35 g/mol
LogP0.81
Rot. Bonds4

About 3-[(2R)-2,3-dihydroxypropoxy]-10,10-dimethyl-1,4-diazatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraen-2-one

3-[(2R)-2,3-dihydroxypropoxy]-10,10-dimethyl-1,4-diazatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraen-2-one (PubChem CID 90469307) has the molecular formula C16H20N2O4 and a molecular weight of 304.35 g/mol. Its IUPAC name is 3-[(2R)-2,3-dihydroxypropoxy]-10,10-dimethyl-1,4-diazatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraen-2-one.

Molecular Properties

Compound Name3-[(2R)-2,3-dihydroxypropoxy]-10,10-dimethyl-1,4-diazatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraen-2-one
PubChem CID90469307
Molecular FormulaC16H20N2O4
Molecular Weight304.35 g/mol
Exact Mass304.14
IUPAC Name3-[(2R)-2,3-dihydroxypropoxy]-10,10-dimethyl-1,4-diazatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraen-2-one
SMILESCC1(C)CCn2c(=O)c(OC[C@H](O)CO)nc3cccc1c32
InChIInChI=1S/C16H20N2O4/c1-16(2)6-7-18-13-11(16)4-3-5-12(13)17-14(15(18)21)22-9-10(20)8-19/h3-5,10,19-20H,6-9H2,1-2H3/t10-/m1/s1
InChIKeyGAKSSMRBSZZAKY-SNVBAGLBSA-N
XLogP0.81
TPSA84.58 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.35
LogP ≤ 50.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 3-[(2R)-2,3-dihydroxypropoxy]-10,10-dimethyl-1,4-diazatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraen-2-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 3-[(2R)-2,3-dihydroxypropoxy]-10,10-dimethyl-1,4-diazatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraen-2-one?
The IUPAC name of 3-[(2R)-2,3-dihydroxypropoxy]-10,10-dimethyl-1,4-diazatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraen-2-one (CID 90469307) is 3-[(2R)-2,3-dihydroxypropoxy]-10,10-dimethyl-1,4-diazatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraen-2-one.
What is the SMILES notation for 3-[(2R)-2,3-dihydroxypropoxy]-10,10-dimethyl-1,4-diazatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraen-2-one?
The canonical SMILES for 3-[(2R)-2,3-dihydroxypropoxy]-10,10-dimethyl-1,4-diazatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraen-2-one is CC1(C)CCn2c(=O)c(OC[C@H](O)CO)nc3cccc1c32.
What is the InChIKey of 3-[(2R)-2,3-dihydroxypropoxy]-10,10-dimethyl-1,4-diazatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraen-2-one?
The InChIKey is GAKSSMRBSZZAKY-SNVBAGLBSA-N. The full InChI is InChI=1S/C16H20N2O4/c1-16(2)6-7-18-13-11(16)4-3-5-12(13)17-14(15(18)21)22-9-10(20)8-19/h3-5,10,19-20H,6-9H2,1-2H3/t10-/m1/s1.
What are the key properties of 3-[(2R)-2,3-dihydroxypropoxy]-10,10-dimethyl-1,4-diazatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraen-2-one?
3-[(2R)-2,3-dihydroxypropoxy]-10,10-dimethyl-1,4-diazatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraen-2-one has a molecular weight of 304.35 g/mol, XLogP of 0.81, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2R)-2,3-dihydroxypropoxy]-10,10-dimethyl-1,4-diazatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraen-2-one is sourced from PubChem (CID 90469307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).