1,1-dimethyl-3-[2-[(1S,9R)-8-oxa-2,3,4,12-tetrazatricyclo[7.4.0.02,6]trideca-3,5-dien-12-yl]-2-oxoethyl]urea

C13H20N6O3 — CID 118766130

IUPAC1,1-dimethyl-3-[2-[(1S,9R)-8-oxa-2,3,4,12-tetrazatricyclo[7.4.0.02,6]trideca-3,5-dien-12-yl]-2-oxoethyl]urea
SMILESCN(C)C(=O)NCC(=O)N1CC[C@H]2OCc3cnnn3[C@H]2C1
InChIInChI=1S/C13H20N6O3/c1-17(2)13(21)14-6-12(20)18-4-3-11-10(7-18)19-9(8-22-11)5-15-16-19/h5,10-11H,3-4,6-8H2,1-2H3,(H,14,21)/t10-,11+/m0/s1
InChIKeyCKHMMQPIIDHNHR-WDEREUQCSA-N
MW308.34 g/mol
LogP-0.78
Rot. Bonds2

About 1,1-dimethyl-3-[2-[(1S,9R)-8-oxa-2,3,4,12-tetrazatricyclo[7.4.0.02,6]trideca-3,5-dien-12-yl]-2-oxoethyl]urea

1,1-dimethyl-3-[2-[(1S,9R)-8-oxa-2,3,4,12-tetrazatricyclo[7.4.0.02,6]trideca-3,5-dien-12-yl]-2-oxoethyl]urea (PubChem CID 118766130) has the molecular formula C13H20N6O3 and a molecular weight of 308.34 g/mol. Its IUPAC name is 1,1-dimethyl-3-[2-[(1S,9R)-8-oxa-2,3,4,12-tetrazatricyclo[7.4.0.02,6]trideca-3,5-dien-12-yl]-2-oxoethyl]urea.

Molecular Properties

Compound Name1,1-dimethyl-3-[2-[(1S,9R)-8-oxa-2,3,4,12-tetrazatricyclo[7.4.0.02,6]trideca-3,5-dien-12-yl]-2-oxoethyl]urea
PubChem CID118766130
Molecular FormulaC13H20N6O3
Molecular Weight308.34 g/mol
Exact Mass308.16
IUPAC Name1,1-dimethyl-3-[2-[(1S,9R)-8-oxa-2,3,4,12-tetrazatricyclo[7.4.0.02,6]trideca-3,5-dien-12-yl]-2-oxoethyl]urea
SMILESCN(C)C(=O)NCC(=O)N1CC[C@H]2OCc3cnnn3[C@H]2C1
InChIInChI=1S/C13H20N6O3/c1-17(2)13(21)14-6-12(20)18-4-3-11-10(7-18)19-9(8-22-11)5-15-16-19/h5,10-11H,3-4,6-8H2,1-2H3,(H,14,21)/t10-,11+/m0/s1
InChIKeyCKHMMQPIIDHNHR-WDEREUQCSA-N
XLogP-0.78
TPSA92.59 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.34
LogP ≤ 5-0.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 1,1-dimethyl-3-[2-[(1S,9R)-8-oxa-2,3,4,12-tetrazatricyclo[7.4.0.02,6]trideca-3,5-dien-12-yl]-2-oxoethyl]urea with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1,1-dimethyl-3-[2-[(1S,9R)-8-oxa-2,3,4,12-tetrazatricyclo[7.4.0.02,6]trideca-3,5-dien-12-yl]-2-oxoethyl]urea?
The IUPAC name of 1,1-dimethyl-3-[2-[(1S,9R)-8-oxa-2,3,4,12-tetrazatricyclo[7.4.0.02,6]trideca-3,5-dien-12-yl]-2-oxoethyl]urea (CID 118766130) is 1,1-dimethyl-3-[2-[(1S,9R)-8-oxa-2,3,4,12-tetrazatricyclo[7.4.0.02,6]trideca-3,5-dien-12-yl]-2-oxoethyl]urea.
What is the SMILES notation for 1,1-dimethyl-3-[2-[(1S,9R)-8-oxa-2,3,4,12-tetrazatricyclo[7.4.0.02,6]trideca-3,5-dien-12-yl]-2-oxoethyl]urea?
The canonical SMILES for 1,1-dimethyl-3-[2-[(1S,9R)-8-oxa-2,3,4,12-tetrazatricyclo[7.4.0.02,6]trideca-3,5-dien-12-yl]-2-oxoethyl]urea is CN(C)C(=O)NCC(=O)N1CC[C@H]2OCc3cnnn3[C@H]2C1.
What is the InChIKey of 1,1-dimethyl-3-[2-[(1S,9R)-8-oxa-2,3,4,12-tetrazatricyclo[7.4.0.02,6]trideca-3,5-dien-12-yl]-2-oxoethyl]urea?
The InChIKey is CKHMMQPIIDHNHR-WDEREUQCSA-N. The full InChI is InChI=1S/C13H20N6O3/c1-17(2)13(21)14-6-12(20)18-4-3-11-10(7-18)19-9(8-22-11)5-15-16-19/h5,10-11H,3-4,6-8H2,1-2H3,(H,14,21)/t10-,11+/m0/s1.
What are the key properties of 1,1-dimethyl-3-[2-[(1S,9R)-8-oxa-2,3,4,12-tetrazatricyclo[7.4.0.02,6]trideca-3,5-dien-12-yl]-2-oxoethyl]urea?
1,1-dimethyl-3-[2-[(1S,9R)-8-oxa-2,3,4,12-tetrazatricyclo[7.4.0.02,6]trideca-3,5-dien-12-yl]-2-oxoethyl]urea has a molecular weight of 308.34 g/mol, XLogP of -0.78, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1-dimethyl-3-[2-[(1S,9R)-8-oxa-2,3,4,12-tetrazatricyclo[7.4.0.02,6]trideca-3,5-dien-12-yl]-2-oxoethyl]urea is sourced from PubChem (CID 118766130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).