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

C20H21ClN4O2 — CID 91908656

IUPACN-[(2-chlorophenyl)methyl]-2-(5-methyl-2-oxo-1,4,8-triazatricyclo[7.4.0.03,7]trideca-3(7),5,8-trien-4-yl)acetamide
SMILESCc1cc2nc3n(c(=O)c2n1CC(=O)NCc1ccccc1Cl)CCCC3
InChIInChI=1S/C20H21ClN4O2/c1-13-10-16-19(20(27)24-9-5-4-8-17(24)23-16)25(13)12-18(26)22-11-14-6-2-3-7-15(14)21/h2-3,6-7,10H,4-5,8-9,11-12H2,1H3,(H,22,26)
InChIKeyROYYSDBFHKRZAO-UHFFFAOYSA-N
MW384.87 g/mol
LogP2.81
Rot. Bonds4

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

N-[(2-chlorophenyl)methyl]-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 91908656) has the molecular formula C20H21ClN4O2 and a molecular weight of 384.87 g/mol. Its IUPAC name is N-[(2-chlorophenyl)methyl]-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-[(2-chlorophenyl)methyl]-2-(5-methyl-2-oxo-1,4,8-triazatricyclo[7.4.0.03,7]trideca-3(7),5,8-trien-4-yl)acetamide
PubChem CID91908656
Molecular FormulaC20H21ClN4O2
Molecular Weight384.87 g/mol
Exact Mass384.14
IUPAC NameN-[(2-chlorophenyl)methyl]-2-(5-methyl-2-oxo-1,4,8-triazatricyclo[7.4.0.03,7]trideca-3(7),5,8-trien-4-yl)acetamide
SMILESCc1cc2nc3n(c(=O)c2n1CC(=O)NCc1ccccc1Cl)CCCC3
InChIInChI=1S/C20H21ClN4O2/c1-13-10-16-19(20(27)24-9-5-4-8-17(24)23-16)25(13)12-18(26)22-11-14-6-2-3-7-15(14)21/h2-3,6-7,10H,4-5,8-9,11-12H2,1H3,(H,22,26)
InChIKeyROYYSDBFHKRZAO-UHFFFAOYSA-N
XLogP2.81
TPSA68.92 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.87
LogP ≤ 52.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-[(4-ethylphenyl)methyl]-2-(5-methyl-2-oxo-1,4,8-triazatricyclo[7.4.0.03,7]trideca-3(7),5,8-trien-4-yl)acetamide
CID 91908698
2-(5-methyl-2-oxo-1,4,8-triazatricyclo[7.4.0.03,7]trideca-3(7),5,8-trien-4-yl)-N-(3-phenylpropyl)acetamide
CID 91908685
2-(5-methyl-2-oxo-1,4,8-triazatricyclo[7.5.0.03,7]tetradeca-3(7),5,8-trien-4-yl)-N-(2-methylphenyl)acetamide
CID 91908725
N-(4-acetamidophenyl)-2-(5-methyl-2-oxo-1,4,8-triazatricyclo[7.5.0.03,7]tetradeca-3(7),5,8-trien-4-yl)acetamide
CID 91919282
N-(2,5-dimethylphenyl)-2-(5-methyl-2-oxo-1,4,8-triazatricyclo[7.4.0.03,7]trideca-3(7),5,8-trien-4-yl)acetamide
CID 91908677
N-(3,5-dimethoxyphenyl)-2-(5-methyl-2-oxo-1,4,8-triazatricyclo[7.4.0.03,7]trideca-3(7),5,8-trien-4-yl)acetamide
CID 91908675
N-(3,5-dimethoxyphenyl)-2-(5-methyl-2-oxo-1,4,8-triazatricyclo[7.5.0.03,7]tetradeca-3(7),5,8-trien-4-yl)acetamide
CID 91908740
N-(4-bromo-2-fluorophenyl)-2-(5-methyl-2-oxo-1,4,8-triazatricyclo[7.5.0.03,7]tetradeca-3(7),5,8-trien-4-yl)acetamide
CID 91908727
N-(2,5-dimethoxyphenyl)-2-(5-methyl-2-oxo-1,4,8-triazatricyclo[7.5.0.03,7]tetradeca-3(7),5,8-trien-4-yl)acetamide
CID 91908717
N-[(2-chlorophenyl)methyl]-2-(3-oxo-6,7,8,9-tetrahydro-5H-cyclohepta[c]pyridazin-2-yl)acetamide
CID 52900423
N-[(2-chlorophenyl)methyl]-2-(4-ethyl-2,3-dioxopiperazin-1-yl)acetamide
CID 7190221
N-[[2-(methoxymethyl)phenyl]methyl]-2-(3-oxo-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-2-yl)acetamide
CID 32607028

Frequently Asked Questions

What is the IUPAC name of N-[(2-chlorophenyl)methyl]-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-[(2-chlorophenyl)methyl]-2-(5-methyl-2-oxo-1,4,8-triazatricyclo[7.4.0.03,7]trideca-3(7),5,8-trien-4-yl)acetamide (CID 91908656) is N-[(2-chlorophenyl)methyl]-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-[(2-chlorophenyl)methyl]-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-[(2-chlorophenyl)methyl]-2-(5-methyl-2-oxo-1,4,8-triazatricyclo[7.4.0.03,7]trideca-3(7),5,8-trien-4-yl)acetamide is Cc1cc2nc3n(c(=O)c2n1CC(=O)NCc1ccccc1Cl)CCCC3.
What is the InChIKey of N-[(2-chlorophenyl)methyl]-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 ROYYSDBFHKRZAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21ClN4O2/c1-13-10-16-19(20(27)24-9-5-4-8-17(24)23-16)25(13)12-18(26)22-11-14-6-2-3-7-15(14)21/h2-3,6-7,10H,4-5,8-9,11-12H2,1H3,(H,22,26).
What are the key properties of N-[(2-chlorophenyl)methyl]-2-(5-methyl-2-oxo-1,4,8-triazatricyclo[7.4.0.03,7]trideca-3(7),5,8-trien-4-yl)acetamide?
N-[(2-chlorophenyl)methyl]-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 384.87 g/mol, XLogP of 2.81, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-chlorophenyl)methyl]-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 91908656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).