11-[(2-ethoxyphenyl)methylamino]-1,8,10,12-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),8,10-trien-2-one

C17H19N5O2 — CID 2224143

IUPAC11-[(2-ethoxyphenyl)methylamino]-1,8,10,12-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),8,10-trien-2-one
SMILESCCOc1ccccc1CNc1nc2nc3c(c(=O)n2[nH]1)CCC3
InChIInChI=1S/C17H19N5O2/c1-2-24-14-9-4-3-6-11(14)10-18-16-20-17-19-13-8-5-7-12(13)15(23)22(17)21-16/h3-4,6,9H,2,5,7-8,10H2,1H3,(H2,18,19,20,21)
InChIKeyPOSTYQNTGBZMIU-UHFFFAOYSA-N
MW325.37 g/mol
LogP1.92
Rot. Bonds5

About 11-[(2-ethoxyphenyl)methylamino]-1,8,10,12-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),8,10-trien-2-one

11-[(2-ethoxyphenyl)methylamino]-1,8,10,12-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),8,10-trien-2-one (PubChem CID 2224143) has the molecular formula C17H19N5O2 and a molecular weight of 325.37 g/mol. Its IUPAC name is 11-[(2-ethoxyphenyl)methylamino]-1,8,10,12-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),8,10-trien-2-one.

Molecular Properties

Compound Name11-[(2-ethoxyphenyl)methylamino]-1,8,10,12-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),8,10-trien-2-one
PubChem CID2224143
Molecular FormulaC17H19N5O2
Molecular Weight325.37 g/mol
Exact Mass325.15
IUPAC Name11-[(2-ethoxyphenyl)methylamino]-1,8,10,12-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),8,10-trien-2-one
SMILESCCOc1ccccc1CNc1nc2nc3c(c(=O)n2[nH]1)CCC3
InChIInChI=1S/C17H19N5O2/c1-2-24-14-9-4-3-6-11(14)10-18-16-20-17-19-13-8-5-7-12(13)15(23)22(17)21-16/h3-4,6,9H,2,5,7-8,10H2,1H3,(H2,18,19,20,21)
InChIKeyPOSTYQNTGBZMIU-UHFFFAOYSA-N
XLogP1.92
TPSA84.31 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.37
LogP ≤ 51.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 11-[(2-ethoxyphenyl)methylamino]-1,8,10,12-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),8,10-trien-2-one?
The IUPAC name of 11-[(2-ethoxyphenyl)methylamino]-1,8,10,12-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),8,10-trien-2-one (CID 2224143) is 11-[(2-ethoxyphenyl)methylamino]-1,8,10,12-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),8,10-trien-2-one.
What is the SMILES notation for 11-[(2-ethoxyphenyl)methylamino]-1,8,10,12-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),8,10-trien-2-one?
The canonical SMILES for 11-[(2-ethoxyphenyl)methylamino]-1,8,10,12-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),8,10-trien-2-one is CCOc1ccccc1CNc1nc2nc3c(c(=O)n2[nH]1)CCC3.
What is the InChIKey of 11-[(2-ethoxyphenyl)methylamino]-1,8,10,12-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),8,10-trien-2-one?
The InChIKey is POSTYQNTGBZMIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19N5O2/c1-2-24-14-9-4-3-6-11(14)10-18-16-20-17-19-13-8-5-7-12(13)15(23)22(17)21-16/h3-4,6,9H,2,5,7-8,10H2,1H3,(H2,18,19,20,21).
What are the key properties of 11-[(2-ethoxyphenyl)methylamino]-1,8,10,12-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),8,10-trien-2-one?
11-[(2-ethoxyphenyl)methylamino]-1,8,10,12-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),8,10-trien-2-one has a molecular weight of 325.37 g/mol, XLogP of 1.92, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 11-[(2-ethoxyphenyl)methylamino]-1,8,10,12-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),8,10-trien-2-one is sourced from PubChem (CID 2224143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).