N-(3-chloro-4-methylphenyl)-2-(5-methyl-2-oxo-1,4,8-triazatricyclo[7.5.0.03,7]tetradeca-3(7),5,8-trien-4-yl)acetamide

C21H23ClN4O2 — CID 91908711

IUPACN-(3-chloro-4-methylphenyl)-2-(5-methyl-2-oxo-1,4,8-triazatricyclo[7.5.0.03,7]tetradeca-3(7),5,8-trien-4-yl)acetamide
SMILESCc1ccc(NC(=O)Cn2c(C)cc3nc4n(c(=O)c32)CCCCC4)cc1Cl
InChIInChI=1S/C21H23ClN4O2/c1-13-7-8-15(11-16(13)22)23-19(27)12-26-14(2)10-17-20(26)21(28)25-9-5-3-4-6-18(25)24-17/h7-8,10-11H,3-6,9,12H2,1-2H3,(H,23,27)
InChIKeyRSFOSTKQJZHLLC-UHFFFAOYSA-N
MW398.89 g/mol
LogP3.83
Rot. Bonds3

About N-(3-chloro-4-methylphenyl)-2-(5-methyl-2-oxo-1,4,8-triazatricyclo[7.5.0.03,7]tetradeca-3(7),5,8-trien-4-yl)acetamide

N-(3-chloro-4-methylphenyl)-2-(5-methyl-2-oxo-1,4,8-triazatricyclo[7.5.0.03,7]tetradeca-3(7),5,8-trien-4-yl)acetamide (PubChem CID 91908711) has the molecular formula C21H23ClN4O2 and a molecular weight of 398.89 g/mol. Its IUPAC name is N-(3-chloro-4-methylphenyl)-2-(5-methyl-2-oxo-1,4,8-triazatricyclo[7.5.0.03,7]tetradeca-3(7),5,8-trien-4-yl)acetamide.

Molecular Properties

Compound NameN-(3-chloro-4-methylphenyl)-2-(5-methyl-2-oxo-1,4,8-triazatricyclo[7.5.0.03,7]tetradeca-3(7),5,8-trien-4-yl)acetamide
PubChem CID91908711
Molecular FormulaC21H23ClN4O2
Molecular Weight398.89 g/mol
Exact Mass398.15
IUPAC NameN-(3-chloro-4-methylphenyl)-2-(5-methyl-2-oxo-1,4,8-triazatricyclo[7.5.0.03,7]tetradeca-3(7),5,8-trien-4-yl)acetamide
SMILESCc1ccc(NC(=O)Cn2c(C)cc3nc4n(c(=O)c32)CCCCC4)cc1Cl
InChIInChI=1S/C21H23ClN4O2/c1-13-7-8-15(11-16(13)22)23-19(27)12-26-14(2)10-17-20(26)21(28)25-9-5-3-4-6-18(25)24-17/h7-8,10-11H,3-6,9,12H2,1-2H3,(H,23,27)
InChIKeyRSFOSTKQJZHLLC-UHFFFAOYSA-N
XLogP3.83
TPSA68.92 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.89
LogP ≤ 53.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-(3-chloro-4-methylphenyl)-2-(5-methyl-2-oxo-1,4,8-triazatricyclo[7.5.0.03,7]tetradeca-3(7),5,8-trien-4-yl)acetamide?
The IUPAC name of N-(3-chloro-4-methylphenyl)-2-(5-methyl-2-oxo-1,4,8-triazatricyclo[7.5.0.03,7]tetradeca-3(7),5,8-trien-4-yl)acetamide (CID 91908711) is N-(3-chloro-4-methylphenyl)-2-(5-methyl-2-oxo-1,4,8-triazatricyclo[7.5.0.03,7]tetradeca-3(7),5,8-trien-4-yl)acetamide.
What is the SMILES notation for N-(3-chloro-4-methylphenyl)-2-(5-methyl-2-oxo-1,4,8-triazatricyclo[7.5.0.03,7]tetradeca-3(7),5,8-trien-4-yl)acetamide?
The canonical SMILES for N-(3-chloro-4-methylphenyl)-2-(5-methyl-2-oxo-1,4,8-triazatricyclo[7.5.0.03,7]tetradeca-3(7),5,8-trien-4-yl)acetamide is Cc1ccc(NC(=O)Cn2c(C)cc3nc4n(c(=O)c32)CCCCC4)cc1Cl.
What is the InChIKey of N-(3-chloro-4-methylphenyl)-2-(5-methyl-2-oxo-1,4,8-triazatricyclo[7.5.0.03,7]tetradeca-3(7),5,8-trien-4-yl)acetamide?
The InChIKey is RSFOSTKQJZHLLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23ClN4O2/c1-13-7-8-15(11-16(13)22)23-19(27)12-26-14(2)10-17-20(26)21(28)25-9-5-3-4-6-18(25)24-17/h7-8,10-11H,3-6,9,12H2,1-2H3,(H,23,27).
What are the key properties of N-(3-chloro-4-methylphenyl)-2-(5-methyl-2-oxo-1,4,8-triazatricyclo[7.5.0.03,7]tetradeca-3(7),5,8-trien-4-yl)acetamide?
N-(3-chloro-4-methylphenyl)-2-(5-methyl-2-oxo-1,4,8-triazatricyclo[7.5.0.03,7]tetradeca-3(7),5,8-trien-4-yl)acetamide has a molecular weight of 398.89 g/mol, XLogP of 3.83, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-chloro-4-methylphenyl)-2-(5-methyl-2-oxo-1,4,8-triazatricyclo[7.5.0.03,7]tetradeca-3(7),5,8-trien-4-yl)acetamide is sourced from PubChem (CID 91908711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).