2-[4-(diethylaminomethyl)benzoyl]-2,11-diazatricyclo[7.3.1.05,13]trideca-5(13),6,8-trien-10-one

C23H27N3O2 — CID 24772070

IUPAC2-[4-(diethylaminomethyl)benzoyl]-2,11-diazatricyclo[7.3.1.05,13]trideca-5(13),6,8-trien-10-one
SMILESCCN(CC)Cc1ccc(C(=O)N2CCc3cccc4c3C2CNC4=O)cc1
InChIInChI=1S/C23H27N3O2/c1-3-25(4-2)15-16-8-10-18(11-9-16)23(28)26-13-12-17-6-5-7-19-21(17)20(26)14-24-22(19)27/h5-11,20H,3-4,12-15H2,1-2H3,(H,24,27)
InChIKeyQDZQRHYQJZFYFB-UHFFFAOYSA-N
MW377.49 g/mol
LogP3.01
Rot. Bonds5

About 2-[4-(diethylaminomethyl)benzoyl]-2,11-diazatricyclo[7.3.1.05,13]trideca-5(13),6,8-trien-10-one

2-[4-(diethylaminomethyl)benzoyl]-2,11-diazatricyclo[7.3.1.05,13]trideca-5(13),6,8-trien-10-one (PubChem CID 24772070) has the molecular formula C23H27N3O2 and a molecular weight of 377.49 g/mol. Its IUPAC name is 2-[4-(diethylaminomethyl)benzoyl]-2,11-diazatricyclo[7.3.1.05,13]trideca-5(13),6,8-trien-10-one.

Molecular Properties

Compound Name2-[4-(diethylaminomethyl)benzoyl]-2,11-diazatricyclo[7.3.1.05,13]trideca-5(13),6,8-trien-10-one
PubChem CID24772070
Molecular FormulaC23H27N3O2
Molecular Weight377.49 g/mol
Exact Mass377.21
IUPAC Name2-[4-(diethylaminomethyl)benzoyl]-2,11-diazatricyclo[7.3.1.05,13]trideca-5(13),6,8-trien-10-one
SMILESCCN(CC)Cc1ccc(C(=O)N2CCc3cccc4c3C2CNC4=O)cc1
InChIInChI=1S/C23H27N3O2/c1-3-25(4-2)15-16-8-10-18(11-9-16)23(28)26-13-12-17-6-5-7-19-21(17)20(26)14-24-22(19)27/h5-11,20H,3-4,12-15H2,1-2H3,(H,24,27)
InChIKeyQDZQRHYQJZFYFB-UHFFFAOYSA-N
XLogP3.01
TPSA52.65 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.49
LogP ≤ 53.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(diethylaminomethyl)benzoyl]-2,11-diazatricyclo[7.3.1.05,13]trideca-5(13),6,8-trien-10-one?
The IUPAC name of 2-[4-(diethylaminomethyl)benzoyl]-2,11-diazatricyclo[7.3.1.05,13]trideca-5(13),6,8-trien-10-one (CID 24772070) is 2-[4-(diethylaminomethyl)benzoyl]-2,11-diazatricyclo[7.3.1.05,13]trideca-5(13),6,8-trien-10-one.
What is the SMILES notation for 2-[4-(diethylaminomethyl)benzoyl]-2,11-diazatricyclo[7.3.1.05,13]trideca-5(13),6,8-trien-10-one?
The canonical SMILES for 2-[4-(diethylaminomethyl)benzoyl]-2,11-diazatricyclo[7.3.1.05,13]trideca-5(13),6,8-trien-10-one is CCN(CC)Cc1ccc(C(=O)N2CCc3cccc4c3C2CNC4=O)cc1.
What is the InChIKey of 2-[4-(diethylaminomethyl)benzoyl]-2,11-diazatricyclo[7.3.1.05,13]trideca-5(13),6,8-trien-10-one?
The InChIKey is QDZQRHYQJZFYFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27N3O2/c1-3-25(4-2)15-16-8-10-18(11-9-16)23(28)26-13-12-17-6-5-7-19-21(17)20(26)14-24-22(19)27/h5-11,20H,3-4,12-15H2,1-2H3,(H,24,27).
What are the key properties of 2-[4-(diethylaminomethyl)benzoyl]-2,11-diazatricyclo[7.3.1.05,13]trideca-5(13),6,8-trien-10-one?
2-[4-(diethylaminomethyl)benzoyl]-2,11-diazatricyclo[7.3.1.05,13]trideca-5(13),6,8-trien-10-one has a molecular weight of 377.49 g/mol, XLogP of 3.01, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(diethylaminomethyl)benzoyl]-2,11-diazatricyclo[7.3.1.05,13]trideca-5(13),6,8-trien-10-one is sourced from PubChem (CID 24772070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).