12-(methoxymethyl)-4-(4,4,4-trifluorobutyl)-1,2,4,7,11-pentazatricyclo[7.3.0.03,7]dodeca-2,9,11-trien-8-one

C13H16F3N5O2 — CID 145044638

IUPAC12-(methoxymethyl)-4-(4,4,4-trifluorobutyl)-1,2,4,7,11-pentazatricyclo[7.3.0.03,7]dodeca-2,9,11-trien-8-one
SMILESCOCc1ncc2c(=O)n3c(nn12)N(CCCC(F)(F)F)CC3
InChIInChI=1S/C13H16F3N5O2/c1-23-8-10-17-7-9-11(22)20-6-5-19(12(20)18-21(9)10)4-2-3-13(14,15)16/h7H,2-6,8H2,1H3
InChIKeyYTJNJSXUZJRCNQ-UHFFFAOYSA-N
MW331.30 g/mol
LogP1.20
Rot. Bonds5

About 12-(methoxymethyl)-4-(4,4,4-trifluorobutyl)-1,2,4,7,11-pentazatricyclo[7.3.0.03,7]dodeca-2,9,11-trien-8-one

12-(methoxymethyl)-4-(4,4,4-trifluorobutyl)-1,2,4,7,11-pentazatricyclo[7.3.0.03,7]dodeca-2,9,11-trien-8-one (PubChem CID 145044638) has the molecular formula C13H16F3N5O2 and a molecular weight of 331.30 g/mol. Its IUPAC name is 12-(methoxymethyl)-4-(4,4,4-trifluorobutyl)-1,2,4,7,11-pentazatricyclo[7.3.0.03,7]dodeca-2,9,11-trien-8-one.

Molecular Properties

Compound Name12-(methoxymethyl)-4-(4,4,4-trifluorobutyl)-1,2,4,7,11-pentazatricyclo[7.3.0.03,7]dodeca-2,9,11-trien-8-one
PubChem CID145044638
Molecular FormulaC13H16F3N5O2
Molecular Weight331.30 g/mol
Exact Mass331.13
IUPAC Name12-(methoxymethyl)-4-(4,4,4-trifluorobutyl)-1,2,4,7,11-pentazatricyclo[7.3.0.03,7]dodeca-2,9,11-trien-8-one
SMILESCOCc1ncc2c(=O)n3c(nn12)N(CCCC(F)(F)F)CC3
InChIInChI=1S/C13H16F3N5O2/c1-23-8-10-17-7-9-11(22)20-6-5-19(12(20)18-21(9)10)4-2-3-13(14,15)16/h7H,2-6,8H2,1H3
InChIKeyYTJNJSXUZJRCNQ-UHFFFAOYSA-N
XLogP1.20
TPSA64.66 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.30
LogP ≤ 51.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 12-(methoxymethyl)-4-(4,4,4-trifluorobutyl)-1,2,4,7,11-pentazatricyclo[7.3.0.03,7]dodeca-2,9,11-trien-8-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 12-(methoxymethyl)-4-(4,4,4-trifluorobutyl)-1,2,4,7,11-pentazatricyclo[7.3.0.03,7]dodeca-2,9,11-trien-8-one?
The IUPAC name of 12-(methoxymethyl)-4-(4,4,4-trifluorobutyl)-1,2,4,7,11-pentazatricyclo[7.3.0.03,7]dodeca-2,9,11-trien-8-one (CID 145044638) is 12-(methoxymethyl)-4-(4,4,4-trifluorobutyl)-1,2,4,7,11-pentazatricyclo[7.3.0.03,7]dodeca-2,9,11-trien-8-one.
What is the SMILES notation for 12-(methoxymethyl)-4-(4,4,4-trifluorobutyl)-1,2,4,7,11-pentazatricyclo[7.3.0.03,7]dodeca-2,9,11-trien-8-one?
The canonical SMILES for 12-(methoxymethyl)-4-(4,4,4-trifluorobutyl)-1,2,4,7,11-pentazatricyclo[7.3.0.03,7]dodeca-2,9,11-trien-8-one is COCc1ncc2c(=O)n3c(nn12)N(CCCC(F)(F)F)CC3.
What is the InChIKey of 12-(methoxymethyl)-4-(4,4,4-trifluorobutyl)-1,2,4,7,11-pentazatricyclo[7.3.0.03,7]dodeca-2,9,11-trien-8-one?
The InChIKey is YTJNJSXUZJRCNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16F3N5O2/c1-23-8-10-17-7-9-11(22)20-6-5-19(12(20)18-21(9)10)4-2-3-13(14,15)16/h7H,2-6,8H2,1H3.
What are the key properties of 12-(methoxymethyl)-4-(4,4,4-trifluorobutyl)-1,2,4,7,11-pentazatricyclo[7.3.0.03,7]dodeca-2,9,11-trien-8-one?
12-(methoxymethyl)-4-(4,4,4-trifluorobutyl)-1,2,4,7,11-pentazatricyclo[7.3.0.03,7]dodeca-2,9,11-trien-8-one has a molecular weight of 331.30 g/mol, XLogP of 1.20, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 12-(methoxymethyl)-4-(4,4,4-trifluorobutyl)-1,2,4,7,11-pentazatricyclo[7.3.0.03,7]dodeca-2,9,11-trien-8-one is sourced from PubChem (CID 145044638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).