N-[2-(4-chlorophenyl)ethyl]-2-(7-oxo-2,8,10-triazatricyclo[7.4.0.02,6]trideca-1(9),3,5,10,12-pentaen-8-yl)propanamide

C21H19ClN4O2 — CID 22553469

IUPACN-[2-(4-chlorophenyl)ethyl]-2-(7-oxo-2,8,10-triazatricyclo[7.4.0.02,6]trideca-1(9),3,5,10,12-pentaen-8-yl)propanamide
SMILESCC(C(=O)NCCc1ccc(Cl)cc1)n1c(=O)c2cccn2c2cccnc21
InChIInChI=1S/C21H19ClN4O2/c1-14(20(27)24-12-10-15-6-8-16(22)9-7-15)26-19-17(4-2-11-23-19)25-13-3-5-18(25)21(26)28/h2-9,11,13-14H,10,12H2,1H3,(H,24,27)
InChIKeyYQSAPWDLPQFBDE-UHFFFAOYSA-N
MW394.86 g/mol
LogP3.22
Rot. Bonds5

About N-[2-(4-chlorophenyl)ethyl]-2-(7-oxo-2,8,10-triazatricyclo[7.4.0.02,6]trideca-1(9),3,5,10,12-pentaen-8-yl)propanamide

N-[2-(4-chlorophenyl)ethyl]-2-(7-oxo-2,8,10-triazatricyclo[7.4.0.02,6]trideca-1(9),3,5,10,12-pentaen-8-yl)propanamide (PubChem CID 22553469) has the molecular formula C21H19ClN4O2 and a molecular weight of 394.86 g/mol. Its IUPAC name is N-[2-(4-chlorophenyl)ethyl]-2-(7-oxo-2,8,10-triazatricyclo[7.4.0.02,6]trideca-1(9),3,5,10,12-pentaen-8-yl)propanamide.

Molecular Properties

Compound NameN-[2-(4-chlorophenyl)ethyl]-2-(7-oxo-2,8,10-triazatricyclo[7.4.0.02,6]trideca-1(9),3,5,10,12-pentaen-8-yl)propanamide
PubChem CID22553469
Molecular FormulaC21H19ClN4O2
Molecular Weight394.86 g/mol
Exact Mass394.12
IUPAC NameN-[2-(4-chlorophenyl)ethyl]-2-(7-oxo-2,8,10-triazatricyclo[7.4.0.02,6]trideca-1(9),3,5,10,12-pentaen-8-yl)propanamide
SMILESCC(C(=O)NCCc1ccc(Cl)cc1)n1c(=O)c2cccn2c2cccnc21
InChIInChI=1S/C21H19ClN4O2/c1-14(20(27)24-12-10-15-6-8-16(22)9-7-15)26-19-17(4-2-11-23-19)25-13-3-5-18(25)21(26)28/h2-9,11,13-14H,10,12H2,1H3,(H,24,27)
InChIKeyYQSAPWDLPQFBDE-UHFFFAOYSA-N
XLogP3.22
TPSA68.40 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.86
LogP ≤ 53.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze N-[2-(4-chlorophenyl)ethyl]-2-(7-oxo-2,8,10-triazatricyclo[7.4.0.02,6]trideca-1(9),3,5,10,12-pentaen-8-yl)propanamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[2-(4-chlorophenyl)ethyl]-2-(7-oxo-2,8,10-triazatricyclo[7.4.0.02,6]trideca-1(9),3,5,10,12-pentaen-8-yl)propanamide?
The IUPAC name of N-[2-(4-chlorophenyl)ethyl]-2-(7-oxo-2,8,10-triazatricyclo[7.4.0.02,6]trideca-1(9),3,5,10,12-pentaen-8-yl)propanamide (CID 22553469) is N-[2-(4-chlorophenyl)ethyl]-2-(7-oxo-2,8,10-triazatricyclo[7.4.0.02,6]trideca-1(9),3,5,10,12-pentaen-8-yl)propanamide.
What is the SMILES notation for N-[2-(4-chlorophenyl)ethyl]-2-(7-oxo-2,8,10-triazatricyclo[7.4.0.02,6]trideca-1(9),3,5,10,12-pentaen-8-yl)propanamide?
The canonical SMILES for N-[2-(4-chlorophenyl)ethyl]-2-(7-oxo-2,8,10-triazatricyclo[7.4.0.02,6]trideca-1(9),3,5,10,12-pentaen-8-yl)propanamide is CC(C(=O)NCCc1ccc(Cl)cc1)n1c(=O)c2cccn2c2cccnc21.
What is the InChIKey of N-[2-(4-chlorophenyl)ethyl]-2-(7-oxo-2,8,10-triazatricyclo[7.4.0.02,6]trideca-1(9),3,5,10,12-pentaen-8-yl)propanamide?
The InChIKey is YQSAPWDLPQFBDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19ClN4O2/c1-14(20(27)24-12-10-15-6-8-16(22)9-7-15)26-19-17(4-2-11-23-19)25-13-3-5-18(25)21(26)28/h2-9,11,13-14H,10,12H2,1H3,(H,24,27).
What are the key properties of N-[2-(4-chlorophenyl)ethyl]-2-(7-oxo-2,8,10-triazatricyclo[7.4.0.02,6]trideca-1(9),3,5,10,12-pentaen-8-yl)propanamide?
N-[2-(4-chlorophenyl)ethyl]-2-(7-oxo-2,8,10-triazatricyclo[7.4.0.02,6]trideca-1(9),3,5,10,12-pentaen-8-yl)propanamide has a molecular weight of 394.86 g/mol, XLogP of 3.22, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(4-chlorophenyl)ethyl]-2-(7-oxo-2,8,10-triazatricyclo[7.4.0.02,6]trideca-1(9),3,5,10,12-pentaen-8-yl)propanamide is sourced from PubChem (CID 22553469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).