N-benzyl-3-ethyl-3,10-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraene-10-carboxamide

C21H23N3O — CID 53140475

IUPACN-benzyl-3-ethyl-3,10-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraene-10-carboxamide
SMILESCCn1cc2c3c(cccc31)CN(C(=O)NCc1ccccc1)CC2
InChIInChI=1S/C21H23N3O/c1-2-23-14-18-11-12-24(15-17-9-6-10-19(23)20(17)18)21(25)22-13-16-7-4-3-5-8-16/h3-10,14H,2,11-13,15H2,1H3,(H,22,25)
InChIKeyXESRMGYSXAZIEY-UHFFFAOYSA-N
MW333.44 g/mol
LogP3.93
Rot. Bonds3

About N-benzyl-3-ethyl-3,10-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraene-10-carboxamide

N-benzyl-3-ethyl-3,10-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraene-10-carboxamide (PubChem CID 53140475) has the molecular formula C21H23N3O and a molecular weight of 333.44 g/mol. Its IUPAC name is N-benzyl-3-ethyl-3,10-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraene-10-carboxamide.

Molecular Properties

Compound NameN-benzyl-3-ethyl-3,10-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraene-10-carboxamide
PubChem CID53140475
Molecular FormulaC21H23N3O
Molecular Weight333.44 g/mol
Exact Mass333.18
IUPAC NameN-benzyl-3-ethyl-3,10-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraene-10-carboxamide
SMILESCCn1cc2c3c(cccc31)CN(C(=O)NCc1ccccc1)CC2
InChIInChI=1S/C21H23N3O/c1-2-23-14-18-11-12-24(15-17-9-6-10-19(23)20(17)18)21(25)22-13-16-7-4-3-5-8-16/h3-10,14H,2,11-13,15H2,1H3,(H,22,25)
InChIKeyXESRMGYSXAZIEY-UHFFFAOYSA-N
XLogP3.93
TPSA37.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.44
LogP ≤ 53.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of N-benzyl-3-ethyl-3,10-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraene-10-carboxamide?
The IUPAC name of N-benzyl-3-ethyl-3,10-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraene-10-carboxamide (CID 53140475) is N-benzyl-3-ethyl-3,10-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraene-10-carboxamide.
What is the SMILES notation for N-benzyl-3-ethyl-3,10-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraene-10-carboxamide?
The canonical SMILES for N-benzyl-3-ethyl-3,10-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraene-10-carboxamide is CCn1cc2c3c(cccc31)CN(C(=O)NCc1ccccc1)CC2.
What is the InChIKey of N-benzyl-3-ethyl-3,10-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraene-10-carboxamide?
The InChIKey is XESRMGYSXAZIEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N3O/c1-2-23-14-18-11-12-24(15-17-9-6-10-19(23)20(17)18)21(25)22-13-16-7-4-3-5-8-16/h3-10,14H,2,11-13,15H2,1H3,(H,22,25).
What are the key properties of N-benzyl-3-ethyl-3,10-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraene-10-carboxamide?
N-benzyl-3-ethyl-3,10-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraene-10-carboxamide has a molecular weight of 333.44 g/mol, XLogP of 3.93, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-3-ethyl-3,10-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraene-10-carboxamide is sourced from PubChem (CID 53140475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).