4-(9,15-diazatetracyclo[10.2.1.02,10.03,8]pentadeca-2(10),3,5,7-tetraen-15-yl)-1-thiophen-2-ylbutan-1-one

C21H22N2OS — CID 15646159

IUPAC4-(9,15-diazatetracyclo[10.2.1.02,10.03,8]pentadeca-2(10),3,5,7-tetraen-15-yl)-1-thiophen-2-ylbutan-1-one
SMILESO=C(CCCN1C2CCC1c1c([nH]c3ccccc13)C2)c1cccs1
InChIInChI=1S/C21H22N2OS/c24-19(20-8-4-12-25-20)7-3-11-23-14-9-10-18(23)21-15-5-1-2-6-16(15)22-17(21)13-14/h1-2,4-6,8,12,14,18,22H,3,7,9-11,13H2
InChIKeyGZLRSKHJKSOBOU-UHFFFAOYSA-N
MW350.49 g/mol
LogP4.95
Rot. Bonds5

About 4-(9,15-diazatetracyclo[10.2.1.02,10.03,8]pentadeca-2(10),3,5,7-tetraen-15-yl)-1-thiophen-2-ylbutan-1-one

4-(9,15-diazatetracyclo[10.2.1.02,10.03,8]pentadeca-2(10),3,5,7-tetraen-15-yl)-1-thiophen-2-ylbutan-1-one (PubChem CID 15646159) has the molecular formula C21H22N2OS and a molecular weight of 350.49 g/mol. Its IUPAC name is 4-(9,15-diazatetracyclo[10.2.1.02,10.03,8]pentadeca-2(10),3,5,7-tetraen-15-yl)-1-thiophen-2-ylbutan-1-one.

Molecular Properties

Compound Name4-(9,15-diazatetracyclo[10.2.1.02,10.03,8]pentadeca-2(10),3,5,7-tetraen-15-yl)-1-thiophen-2-ylbutan-1-one
PubChem CID15646159
Molecular FormulaC21H22N2OS
Molecular Weight350.49 g/mol
Exact Mass350.15
IUPAC Name4-(9,15-diazatetracyclo[10.2.1.02,10.03,8]pentadeca-2(10),3,5,7-tetraen-15-yl)-1-thiophen-2-ylbutan-1-one
SMILESO=C(CCCN1C2CCC1c1c([nH]c3ccccc13)C2)c1cccs1
InChIInChI=1S/C21H22N2OS/c24-19(20-8-4-12-25-20)7-3-11-23-14-9-10-18(23)21-15-5-1-2-6-16(15)22-17(21)13-14/h1-2,4-6,8,12,14,18,22H,3,7,9-11,13H2
InChIKeyGZLRSKHJKSOBOU-UHFFFAOYSA-N
XLogP4.95
TPSA36.10 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.49
LogP ≤ 54.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-(9,15-diazatetracyclo[10.2.1.02,10.03,8]pentadeca-2(10),3,5,7-tetraen-15-yl)-1-thiophen-2-ylbutan-1-one?
The IUPAC name of 4-(9,15-diazatetracyclo[10.2.1.02,10.03,8]pentadeca-2(10),3,5,7-tetraen-15-yl)-1-thiophen-2-ylbutan-1-one (CID 15646159) is 4-(9,15-diazatetracyclo[10.2.1.02,10.03,8]pentadeca-2(10),3,5,7-tetraen-15-yl)-1-thiophen-2-ylbutan-1-one.
What is the SMILES notation for 4-(9,15-diazatetracyclo[10.2.1.02,10.03,8]pentadeca-2(10),3,5,7-tetraen-15-yl)-1-thiophen-2-ylbutan-1-one?
The canonical SMILES for 4-(9,15-diazatetracyclo[10.2.1.02,10.03,8]pentadeca-2(10),3,5,7-tetraen-15-yl)-1-thiophen-2-ylbutan-1-one is O=C(CCCN1C2CCC1c1c([nH]c3ccccc13)C2)c1cccs1.
What is the InChIKey of 4-(9,15-diazatetracyclo[10.2.1.02,10.03,8]pentadeca-2(10),3,5,7-tetraen-15-yl)-1-thiophen-2-ylbutan-1-one?
The InChIKey is GZLRSKHJKSOBOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N2OS/c24-19(20-8-4-12-25-20)7-3-11-23-14-9-10-18(23)21-15-5-1-2-6-16(15)22-17(21)13-14/h1-2,4-6,8,12,14,18,22H,3,7,9-11,13H2.
What are the key properties of 4-(9,15-diazatetracyclo[10.2.1.02,10.03,8]pentadeca-2(10),3,5,7-tetraen-15-yl)-1-thiophen-2-ylbutan-1-one?
4-(9,15-diazatetracyclo[10.2.1.02,10.03,8]pentadeca-2(10),3,5,7-tetraen-15-yl)-1-thiophen-2-ylbutan-1-one has a molecular weight of 350.49 g/mol, XLogP of 4.95, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(9,15-diazatetracyclo[10.2.1.02,10.03,8]pentadeca-2(10),3,5,7-tetraen-15-yl)-1-thiophen-2-ylbutan-1-one is sourced from PubChem (CID 15646159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).