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

C19H21ClN6O2 — CID 92580126

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-propan-2-ylacetamide
SMILESCC(C)NC(=O)CN1C(=O)N2CCCN=C2c2cnn(-c3ccccc3Cl)c21
InChIInChI=1S/C19H21ClN6O2/c1-12(2)23-16(27)11-25-18-13(17-21-8-5-9-24(17)19(25)28)10-22-26(18)15-7-4-3-6-14(15)20/h3-4,6-7,10,12H,5,8-9,11H2,1-2H3,(H,23,27)
InChIKeyGUJOJCXSPZIRGJ-UHFFFAOYSA-N
MW400.87 g/mol
LogP2.44
Rot. Bonds4

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-propan-2-ylacetamide

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 (PubChem CID 92580126) 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-propan-2-ylacetamide.

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-propan-2-ylacetamide
PubChem CID92580126
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-propan-2-ylacetamide
SMILESCC(C)NC(=O)CN1C(=O)N2CCCN=C2c2cnn(-c3ccccc3Cl)c21
InChIInChI=1S/C19H21ClN6O2/c1-12(2)23-16(27)11-25-18-13(17-21-8-5-9-24(17)19(25)28)10-22-26(18)15-7-4-3-6-14(15)20/h3-4,6-7,10,12H,5,8-9,11H2,1-2H3,(H,23,27)
InChIKeyGUJOJCXSPZIRGJ-UHFFFAOYSA-N
XLogP2.44
TPSA82.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
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-propan-2-ylacetamide with MolForge

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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-propan-2-ylacetamide?
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-propan-2-ylacetamide (CID 92580126) 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-propan-2-ylacetamide.
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-propan-2-ylacetamide?
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-propan-2-ylacetamide is CC(C)NC(=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-propan-2-ylacetamide?
The InChIKey is GUJOJCXSPZIRGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21ClN6O2/c1-12(2)23-16(27)11-25-18-13(17-21-8-5-9-24(17)19(25)28)10-22-26(18)15-7-4-3-6-14(15)20/h3-4,6-7,10,12H,5,8-9,11H2,1-2H3,(H,23,27).
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-propan-2-ylacetamide?
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 has a molecular weight of 400.87 g/mol, XLogP of 2.44, 4 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-propan-2-ylacetamide is sourced from PubChem (CID 92580126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).