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

C23H24N4O2 — CID 20888067

IUPACN-[(4-ethylphenyl)methyl]-4-(7-oxo-2,8,10-triazatricyclo[7.4.0.02,6]trideca-1(9),3,5,10,12-pentaen-8-yl)butanamide
SMILESCCc1ccc(CNC(=O)CCCn2c(=O)c3cccn3c3cccnc32)cc1
InChIInChI=1S/C23H24N4O2/c1-2-17-9-11-18(12-10-17)16-25-21(28)8-5-15-27-22-19(6-3-13-24-22)26-14-4-7-20(26)23(27)29/h3-4,6-7,9-14H,2,5,8,15-16H2,1H3,(H,25,28)
InChIKeyLSCFVKZFJHXFSI-UHFFFAOYSA-N
MW388.47 g/mol
LogP3.31
Rot. Bonds7

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

N-[(4-ethylphenyl)methyl]-4-(7-oxo-2,8,10-triazatricyclo[7.4.0.02,6]trideca-1(9),3,5,10,12-pentaen-8-yl)butanamide (PubChem CID 20888067) has the molecular formula C23H24N4O2 and a molecular weight of 388.47 g/mol. Its IUPAC name is N-[(4-ethylphenyl)methyl]-4-(7-oxo-2,8,10-triazatricyclo[7.4.0.02,6]trideca-1(9),3,5,10,12-pentaen-8-yl)butanamide.

Molecular Properties

Compound NameN-[(4-ethylphenyl)methyl]-4-(7-oxo-2,8,10-triazatricyclo[7.4.0.02,6]trideca-1(9),3,5,10,12-pentaen-8-yl)butanamide
PubChem CID20888067
Molecular FormulaC23H24N4O2
Molecular Weight388.47 g/mol
Exact Mass388.19
IUPAC NameN-[(4-ethylphenyl)methyl]-4-(7-oxo-2,8,10-triazatricyclo[7.4.0.02,6]trideca-1(9),3,5,10,12-pentaen-8-yl)butanamide
SMILESCCc1ccc(CNC(=O)CCCn2c(=O)c3cccn3c3cccnc32)cc1
InChIInChI=1S/C23H24N4O2/c1-2-17-9-11-18(12-10-17)16-25-21(28)8-5-15-27-22-19(6-3-13-24-22)26-14-4-7-20(26)23(27)29/h3-4,6-7,9-14H,2,5,8,15-16H2,1H3,(H,25,28)
InChIKeyLSCFVKZFJHXFSI-UHFFFAOYSA-N
XLogP3.31
TPSA68.40 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.47
LogP ≤ 53.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[(4-ethylphenyl)methyl]-4-(7-oxo-2,8,10-triazatricyclo[7.4.0.02,6]trideca-1(9),3,5,10,12-pentaen-8-yl)butanamide?
The IUPAC name of N-[(4-ethylphenyl)methyl]-4-(7-oxo-2,8,10-triazatricyclo[7.4.0.02,6]trideca-1(9),3,5,10,12-pentaen-8-yl)butanamide (CID 20888067) is N-[(4-ethylphenyl)methyl]-4-(7-oxo-2,8,10-triazatricyclo[7.4.0.02,6]trideca-1(9),3,5,10,12-pentaen-8-yl)butanamide.
What is the SMILES notation for N-[(4-ethylphenyl)methyl]-4-(7-oxo-2,8,10-triazatricyclo[7.4.0.02,6]trideca-1(9),3,5,10,12-pentaen-8-yl)butanamide?
The canonical SMILES for N-[(4-ethylphenyl)methyl]-4-(7-oxo-2,8,10-triazatricyclo[7.4.0.02,6]trideca-1(9),3,5,10,12-pentaen-8-yl)butanamide is CCc1ccc(CNC(=O)CCCn2c(=O)c3cccn3c3cccnc32)cc1.
What is the InChIKey of N-[(4-ethylphenyl)methyl]-4-(7-oxo-2,8,10-triazatricyclo[7.4.0.02,6]trideca-1(9),3,5,10,12-pentaen-8-yl)butanamide?
The InChIKey is LSCFVKZFJHXFSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24N4O2/c1-2-17-9-11-18(12-10-17)16-25-21(28)8-5-15-27-22-19(6-3-13-24-22)26-14-4-7-20(26)23(27)29/h3-4,6-7,9-14H,2,5,8,15-16H2,1H3,(H,25,28).
What are the key properties of N-[(4-ethylphenyl)methyl]-4-(7-oxo-2,8,10-triazatricyclo[7.4.0.02,6]trideca-1(9),3,5,10,12-pentaen-8-yl)butanamide?
N-[(4-ethylphenyl)methyl]-4-(7-oxo-2,8,10-triazatricyclo[7.4.0.02,6]trideca-1(9),3,5,10,12-pentaen-8-yl)butanamide has a molecular weight of 388.47 g/mol, XLogP of 3.31, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-ethylphenyl)methyl]-4-(7-oxo-2,8,10-triazatricyclo[7.4.0.02,6]trideca-1(9),3,5,10,12-pentaen-8-yl)butanamide is sourced from PubChem (CID 20888067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).