2-[5-(2-chlorophenyl)-8-oxo-4,5,7,9,13-pentazatricyclo[7.4.0.02,6]trideca-1(13),2(6),3-trien-7-yl]-N-propylacetamide

C19H21ClN6O2 — CID 92587363

IUPAC2-[5-(2-chlorophenyl)-8-oxo-4,5,7,9,13-pentazatricyclo[7.4.0.02,6]trideca-1(13),2(6),3-trien-7-yl]-N-propylacetamide
SMILESCCCNC(=O)CN1C(=O)N2CCCN=C2c2cnn(-c3ccccc3Cl)c21
InChIInChI=1S/C19H21ClN6O2/c1-2-8-21-16(27)12-25-18-13(17-22-9-5-10-24(17)19(25)28)11-23-26(18)15-7-4-3-6-14(15)20/h3-4,6-7,11H,2,5,8-10,12H2,1H3,(H,21,27)
InChIKeySPFDUBKCGNVHOC-UHFFFAOYSA-N
MW400.87 g/mol
LogP2.44
Rot. Bonds5

About 2-[5-(2-chlorophenyl)-8-oxo-4,5,7,9,13-pentazatricyclo[7.4.0.02,6]trideca-1(13),2(6),3-trien-7-yl]-N-propylacetamide

2-[5-(2-chlorophenyl)-8-oxo-4,5,7,9,13-pentazatricyclo[7.4.0.02,6]trideca-1(13),2(6),3-trien-7-yl]-N-propylacetamide (PubChem CID 92587363) has the molecular formula C19H21ClN6O2 and a molecular weight of 400.87 g/mol. Its IUPAC name is 2-[5-(2-chlorophenyl)-8-oxo-4,5,7,9,13-pentazatricyclo[7.4.0.02,6]trideca-1(13),2(6),3-trien-7-yl]-N-propylacetamide.

Molecular Properties

Compound Name2-[5-(2-chlorophenyl)-8-oxo-4,5,7,9,13-pentazatricyclo[7.4.0.02,6]trideca-1(13),2(6),3-trien-7-yl]-N-propylacetamide
PubChem CID92587363
Molecular FormulaC19H21ClN6O2
Molecular Weight400.87 g/mol
Exact Mass400.14
IUPAC Name2-[5-(2-chlorophenyl)-8-oxo-4,5,7,9,13-pentazatricyclo[7.4.0.02,6]trideca-1(13),2(6),3-trien-7-yl]-N-propylacetamide
SMILESCCCNC(=O)CN1C(=O)N2CCCN=C2c2cnn(-c3ccccc3Cl)c21
InChIInChI=1S/C19H21ClN6O2/c1-2-8-21-16(27)12-25-18-13(17-22-9-5-10-24(17)19(25)28)11-23-26(18)15-7-4-3-6-14(15)20/h3-4,6-7,11H,2,5,8-10,12H2,1H3,(H,21,27)
InChIKeySPFDUBKCGNVHOC-UHFFFAOYSA-N
XLogP2.44
TPSA82.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.87
LogP ≤ 52.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 2-[5-(2-chlorophenyl)-8-oxo-4,5,7,9,13-pentazatricyclo[7.4.0.02,6]trideca-1(13),2(6),3-trien-7-yl]-N-propylacetamide with MolForge

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Related Compounds

2-[5-(2-chlorophenyl)-8-oxo-4,5,7,9,13-pentazatricyclo[7.4.0.02,6]trideca-1(13),2(6),3-trien-7-yl]-N-propan-2-ylacetamide
CID 92580126
N-(2-methoxyethyl)-2-[5-(2-methylphenyl)-8-oxo-4,5,7,9,13-pentazatricyclo[7.4.0.02,6]trideca-1(13),2(6),3-trien-7-yl]acetamide
CID 95798822
N-[(2-fluorophenyl)methyl]-2-(8-oxo-5-phenyl-4,5,7,9,13-pentazatricyclo[7.4.0.02,6]trideca-1(13),2(6),3-trien-7-yl)acetamide
CID 46952561
N-[(4-methoxyphenyl)methyl]-2-(8-oxo-5-phenyl-4,5,7,9,13-pentazatricyclo[7.4.0.02,6]trideca-1(13),2(6),3-trien-7-yl)acetamide
CID 46952558
N-(3-ethoxypropyl)-2-(7-oxo-10-phenyl-3,6,8,10,11-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,11-trien-8-yl)acetamide
CID 46952566
N-[(1R,2S)-2-methylcyclohexyl]-2-(7-oxo-10-phenyl-3,6,8,10,11-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,11-trien-8-yl)acetamide
CID 92583869
2-(7-oxo-10-phenyl-3,6,8,10,11-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,11-trien-8-yl)-N-[(2S)-4-phenylbutan-2-yl]acetamide
CID 92581872
8-[2-(2-methylpiperidin-1-yl)-2-oxoethyl]-10-phenyl-3,6,8,10,11-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,11-trien-7-one
CID 110219460
N-tert-butyl-2-[10-(4-methylphenyl)-7-oxo-3,6,8,10,11-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,11-trien-8-yl]acetamide
CID 92558560
2-(5-oxo-1,3,4,6,14-pentazatetracyclo[11.4.0.02,6.07,12]heptadeca-2,7,9,11,13-pentaen-4-yl)-N-(2-phenylethyl)acetamide
CID 46960108
2-(4-chloro-1,3-dioxoisoindol-2-yl)-N-propylacetamide
CID 113201263
2-(3-benzyl-2,4,5-trioxoimidazolidin-1-yl)-N-propylacetamide
CID 7819743

Frequently Asked Questions

What is the IUPAC name of 2-[5-(2-chlorophenyl)-8-oxo-4,5,7,9,13-pentazatricyclo[7.4.0.02,6]trideca-1(13),2(6),3-trien-7-yl]-N-propylacetamide?
The IUPAC name of 2-[5-(2-chlorophenyl)-8-oxo-4,5,7,9,13-pentazatricyclo[7.4.0.02,6]trideca-1(13),2(6),3-trien-7-yl]-N-propylacetamide (CID 92587363) is 2-[5-(2-chlorophenyl)-8-oxo-4,5,7,9,13-pentazatricyclo[7.4.0.02,6]trideca-1(13),2(6),3-trien-7-yl]-N-propylacetamide.
What is the SMILES notation for 2-[5-(2-chlorophenyl)-8-oxo-4,5,7,9,13-pentazatricyclo[7.4.0.02,6]trideca-1(13),2(6),3-trien-7-yl]-N-propylacetamide?
The canonical SMILES for 2-[5-(2-chlorophenyl)-8-oxo-4,5,7,9,13-pentazatricyclo[7.4.0.02,6]trideca-1(13),2(6),3-trien-7-yl]-N-propylacetamide is CCCNC(=O)CN1C(=O)N2CCCN=C2c2cnn(-c3ccccc3Cl)c21.
What is the InChIKey of 2-[5-(2-chlorophenyl)-8-oxo-4,5,7,9,13-pentazatricyclo[7.4.0.02,6]trideca-1(13),2(6),3-trien-7-yl]-N-propylacetamide?
The InChIKey is SPFDUBKCGNVHOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21ClN6O2/c1-2-8-21-16(27)12-25-18-13(17-22-9-5-10-24(17)19(25)28)11-23-26(18)15-7-4-3-6-14(15)20/h3-4,6-7,11H,2,5,8-10,12H2,1H3,(H,21,27).
What are the key properties of 2-[5-(2-chlorophenyl)-8-oxo-4,5,7,9,13-pentazatricyclo[7.4.0.02,6]trideca-1(13),2(6),3-trien-7-yl]-N-propylacetamide?
2-[5-(2-chlorophenyl)-8-oxo-4,5,7,9,13-pentazatricyclo[7.4.0.02,6]trideca-1(13),2(6),3-trien-7-yl]-N-propylacetamide has a molecular weight of 400.87 g/mol, XLogP of 2.44, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-(2-chlorophenyl)-8-oxo-4,5,7,9,13-pentazatricyclo[7.4.0.02,6]trideca-1(13),2(6),3-trien-7-yl]-N-propylacetamide is sourced from PubChem (CID 92587363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).