11-methyl-5-(2-propoxyphenyl)-4,6,8,11-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one

C19H22N4O2 — CID 135925141

IUPAC11-methyl-5-(2-propoxyphenyl)-4,6,8,11-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one
SMILESCCCOc1ccccc1-c1nc2[nH]c3c(c2c(=O)[nH]1)CCN(C)C3
InChIInChI=1S/C19H22N4O2/c1-3-10-25-15-7-5-4-6-13(15)17-21-18-16(19(24)22-17)12-8-9-23(2)11-14(12)20-18/h4-7H,3,8-11H2,1-2H3,(H2,20,21,22,24)
InChIKeyXRBZHRAHVWMXTN-UHFFFAOYSA-N
MW338.41 g/mol
LogP2.69
Rot. Bonds4

About 11-methyl-5-(2-propoxyphenyl)-4,6,8,11-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one

11-methyl-5-(2-propoxyphenyl)-4,6,8,11-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one (PubChem CID 135925141) has the molecular formula C19H22N4O2 and a molecular weight of 338.41 g/mol. Its IUPAC name is 11-methyl-5-(2-propoxyphenyl)-4,6,8,11-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one.

Molecular Properties

Compound Name11-methyl-5-(2-propoxyphenyl)-4,6,8,11-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one
PubChem CID135925141
Molecular FormulaC19H22N4O2
Molecular Weight338.41 g/mol
Exact Mass338.17
IUPAC Name11-methyl-5-(2-propoxyphenyl)-4,6,8,11-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one
SMILESCCCOc1ccccc1-c1nc2[nH]c3c(c2c(=O)[nH]1)CCN(C)C3
InChIInChI=1S/C19H22N4O2/c1-3-10-25-15-7-5-4-6-13(15)17-21-18-16(19(24)22-17)12-8-9-23(2)11-14(12)20-18/h4-7H,3,8-11H2,1-2H3,(H2,20,21,22,24)
InChIKeyXRBZHRAHVWMXTN-UHFFFAOYSA-N
XLogP2.69
TPSA74.01 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.41
LogP ≤ 52.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 11-methyl-5-(2-propoxyphenyl)-4,6,8,11-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one?
The IUPAC name of 11-methyl-5-(2-propoxyphenyl)-4,6,8,11-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one (CID 135925141) is 11-methyl-5-(2-propoxyphenyl)-4,6,8,11-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one.
What is the SMILES notation for 11-methyl-5-(2-propoxyphenyl)-4,6,8,11-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one?
The canonical SMILES for 11-methyl-5-(2-propoxyphenyl)-4,6,8,11-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one is CCCOc1ccccc1-c1nc2[nH]c3c(c2c(=O)[nH]1)CCN(C)C3.
What is the InChIKey of 11-methyl-5-(2-propoxyphenyl)-4,6,8,11-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one?
The InChIKey is XRBZHRAHVWMXTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22N4O2/c1-3-10-25-15-7-5-4-6-13(15)17-21-18-16(19(24)22-17)12-8-9-23(2)11-14(12)20-18/h4-7H,3,8-11H2,1-2H3,(H2,20,21,22,24).
What are the key properties of 11-methyl-5-(2-propoxyphenyl)-4,6,8,11-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one?
11-methyl-5-(2-propoxyphenyl)-4,6,8,11-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one has a molecular weight of 338.41 g/mol, XLogP of 2.69, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 11-methyl-5-(2-propoxyphenyl)-4,6,8,11-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one is sourced from PubChem (CID 135925141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).