N-(4-ethoxyphenyl)-2-(5-methyl-2-oxo-1,4,8-triazatricyclo[7.4.0.03,7]trideca-3(7),5,8-trien-4-yl)acetamide

C21H24N4O3 — CID 91908655

IUPACN-(4-ethoxyphenyl)-2-(5-methyl-2-oxo-1,4,8-triazatricyclo[7.4.0.03,7]trideca-3(7),5,8-trien-4-yl)acetamide
SMILESCCOc1ccc(NC(=O)Cn2c(C)cc3nc4n(c(=O)c32)CCCC4)cc1
InChIInChI=1S/C21H24N4O3/c1-3-28-16-9-7-15(8-10-16)22-19(26)13-25-14(2)12-17-20(25)21(27)24-11-5-4-6-18(24)23-17/h7-10,12H,3-6,11,13H2,1-2H3,(H,22,26)
InChIKeyRPWQEGKSFXRIOB-UHFFFAOYSA-N
MW380.45 g/mol
LogP2.88
Rot. Bonds5

About N-(4-ethoxyphenyl)-2-(5-methyl-2-oxo-1,4,8-triazatricyclo[7.4.0.03,7]trideca-3(7),5,8-trien-4-yl)acetamide

N-(4-ethoxyphenyl)-2-(5-methyl-2-oxo-1,4,8-triazatricyclo[7.4.0.03,7]trideca-3(7),5,8-trien-4-yl)acetamide (PubChem CID 91908655) has the molecular formula C21H24N4O3 and a molecular weight of 380.45 g/mol. Its IUPAC name is N-(4-ethoxyphenyl)-2-(5-methyl-2-oxo-1,4,8-triazatricyclo[7.4.0.03,7]trideca-3(7),5,8-trien-4-yl)acetamide.

Molecular Properties

Compound NameN-(4-ethoxyphenyl)-2-(5-methyl-2-oxo-1,4,8-triazatricyclo[7.4.0.03,7]trideca-3(7),5,8-trien-4-yl)acetamide
PubChem CID91908655
Molecular FormulaC21H24N4O3
Molecular Weight380.45 g/mol
Exact Mass380.18
IUPAC NameN-(4-ethoxyphenyl)-2-(5-methyl-2-oxo-1,4,8-triazatricyclo[7.4.0.03,7]trideca-3(7),5,8-trien-4-yl)acetamide
SMILESCCOc1ccc(NC(=O)Cn2c(C)cc3nc4n(c(=O)c32)CCCC4)cc1
InChIInChI=1S/C21H24N4O3/c1-3-28-16-9-7-15(8-10-16)22-19(26)13-25-14(2)12-17-20(25)21(27)24-11-5-4-6-18(24)23-17/h7-10,12H,3-6,11,13H2,1-2H3,(H,22,26)
InChIKeyRPWQEGKSFXRIOB-UHFFFAOYSA-N
XLogP2.88
TPSA78.15 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.45
LogP ≤ 52.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-(4-ethoxyphenyl)-2-(5-methyl-2-oxo-1,4,8-triazatricyclo[7.4.0.03,7]trideca-3(7),5,8-trien-4-yl)acetamide?
The IUPAC name of N-(4-ethoxyphenyl)-2-(5-methyl-2-oxo-1,4,8-triazatricyclo[7.4.0.03,7]trideca-3(7),5,8-trien-4-yl)acetamide (CID 91908655) is N-(4-ethoxyphenyl)-2-(5-methyl-2-oxo-1,4,8-triazatricyclo[7.4.0.03,7]trideca-3(7),5,8-trien-4-yl)acetamide.
What is the SMILES notation for N-(4-ethoxyphenyl)-2-(5-methyl-2-oxo-1,4,8-triazatricyclo[7.4.0.03,7]trideca-3(7),5,8-trien-4-yl)acetamide?
The canonical SMILES for N-(4-ethoxyphenyl)-2-(5-methyl-2-oxo-1,4,8-triazatricyclo[7.4.0.03,7]trideca-3(7),5,8-trien-4-yl)acetamide is CCOc1ccc(NC(=O)Cn2c(C)cc3nc4n(c(=O)c32)CCCC4)cc1.
What is the InChIKey of N-(4-ethoxyphenyl)-2-(5-methyl-2-oxo-1,4,8-triazatricyclo[7.4.0.03,7]trideca-3(7),5,8-trien-4-yl)acetamide?
The InChIKey is RPWQEGKSFXRIOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N4O3/c1-3-28-16-9-7-15(8-10-16)22-19(26)13-25-14(2)12-17-20(25)21(27)24-11-5-4-6-18(24)23-17/h7-10,12H,3-6,11,13H2,1-2H3,(H,22,26).
What are the key properties of N-(4-ethoxyphenyl)-2-(5-methyl-2-oxo-1,4,8-triazatricyclo[7.4.0.03,7]trideca-3(7),5,8-trien-4-yl)acetamide?
N-(4-ethoxyphenyl)-2-(5-methyl-2-oxo-1,4,8-triazatricyclo[7.4.0.03,7]trideca-3(7),5,8-trien-4-yl)acetamide has a molecular weight of 380.45 g/mol, XLogP of 2.88, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-ethoxyphenyl)-2-(5-methyl-2-oxo-1,4,8-triazatricyclo[7.4.0.03,7]trideca-3(7),5,8-trien-4-yl)acetamide is sourced from PubChem (CID 91908655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).