10-[butyl(propyl)amino]-1,3-diazatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-2-one

C17H25N3O — CID 15745011

IUPAC10-[butyl(propyl)amino]-1,3-diazatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-2-one
SMILESCCCCN(CCC)C1Cc2cccc3[nH]c(=O)n(c23)C1
InChIInChI=1S/C17H25N3O/c1-3-5-10-19(9-4-2)14-11-13-7-6-8-15-16(13)20(12-14)17(21)18-15/h6-8,14H,3-5,9-12H2,1-2H3,(H,18,21)
InChIKeyFTRKOPFMBOWMOY-UHFFFAOYSA-N
MW287.41 g/mol
LogP2.77
Rot. Bonds6

About 10-[butyl(propyl)amino]-1,3-diazatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-2-one

10-[butyl(propyl)amino]-1,3-diazatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-2-one (PubChem CID 15745011) has the molecular formula C17H25N3O and a molecular weight of 287.41 g/mol. Its IUPAC name is 10-[butyl(propyl)amino]-1,3-diazatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-2-one.

Molecular Properties

Compound Name10-[butyl(propyl)amino]-1,3-diazatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-2-one
PubChem CID15745011
Molecular FormulaC17H25N3O
Molecular Weight287.41 g/mol
Exact Mass287.20
IUPAC Name10-[butyl(propyl)amino]-1,3-diazatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-2-one
SMILESCCCCN(CCC)C1Cc2cccc3[nH]c(=O)n(c23)C1
InChIInChI=1S/C17H25N3O/c1-3-5-10-19(9-4-2)14-11-13-7-6-8-15-16(13)20(12-14)17(21)18-15/h6-8,14H,3-5,9-12H2,1-2H3,(H,18,21)
InChIKeyFTRKOPFMBOWMOY-UHFFFAOYSA-N
XLogP2.77
TPSA41.03 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.41
LogP ≤ 52.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 10-[butyl(propyl)amino]-1,3-diazatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-2-one?
The IUPAC name of 10-[butyl(propyl)amino]-1,3-diazatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-2-one (CID 15745011) is 10-[butyl(propyl)amino]-1,3-diazatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-2-one.
What is the SMILES notation for 10-[butyl(propyl)amino]-1,3-diazatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-2-one?
The canonical SMILES for 10-[butyl(propyl)amino]-1,3-diazatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-2-one is CCCCN(CCC)C1Cc2cccc3[nH]c(=O)n(c23)C1.
What is the InChIKey of 10-[butyl(propyl)amino]-1,3-diazatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-2-one?
The InChIKey is FTRKOPFMBOWMOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25N3O/c1-3-5-10-19(9-4-2)14-11-13-7-6-8-15-16(13)20(12-14)17(21)18-15/h6-8,14H,3-5,9-12H2,1-2H3,(H,18,21).
What are the key properties of 10-[butyl(propyl)amino]-1,3-diazatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-2-one?
10-[butyl(propyl)amino]-1,3-diazatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-2-one has a molecular weight of 287.41 g/mol, XLogP of 2.77, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 10-[butyl(propyl)amino]-1,3-diazatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-2-one is sourced from PubChem (CID 15745011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).