15-prop-1-enyl-3-azatricyclo[9.4.0.01,6]pentadeca-3,5,9,11,13-pentaen-7-one

C17H17NO — CID 57238454

IUPAC15-prop-1-enyl-3-azatricyclo[9.4.0.01,6]pentadeca-3,5,9,11,13-pentaen-7-one
SMILESCC=CC1C=CC=C2C=CCC(=O)C3=CC=NCC231
InChIInChI=1S/C17H17NO/c1-2-5-13-6-3-7-14-8-4-9-16(19)15-10-11-18-12-17(13,14)15/h2-8,10-11,13H,9,12H2,1H3
InChIKeyDXAGRHAWCYVQNJ-UHFFFAOYSA-N
MW251.33 g/mol
LogP3.20
Rot. Bonds1

About 15-prop-1-enyl-3-azatricyclo[9.4.0.01,6]pentadeca-3,5,9,11,13-pentaen-7-one

15-prop-1-enyl-3-azatricyclo[9.4.0.01,6]pentadeca-3,5,9,11,13-pentaen-7-one (PubChem CID 57238454) has the molecular formula C17H17NO and a molecular weight of 251.33 g/mol. Its IUPAC name is 15-prop-1-enyl-3-azatricyclo[9.4.0.01,6]pentadeca-3,5,9,11,13-pentaen-7-one.

Molecular Properties

Compound Name15-prop-1-enyl-3-azatricyclo[9.4.0.01,6]pentadeca-3,5,9,11,13-pentaen-7-one
PubChem CID57238454
Molecular FormulaC17H17NO
Molecular Weight251.33 g/mol
Exact Mass251.13
IUPAC Name15-prop-1-enyl-3-azatricyclo[9.4.0.01,6]pentadeca-3,5,9,11,13-pentaen-7-one
SMILESCC=CC1C=CC=C2C=CCC(=O)C3=CC=NCC231
InChIInChI=1S/C17H17NO/c1-2-5-13-6-3-7-14-8-4-9-16(19)15-10-11-18-12-17(13,14)15/h2-8,10-11,13H,9,12H2,1H3
InChIKeyDXAGRHAWCYVQNJ-UHFFFAOYSA-N
XLogP3.20
TPSA29.43 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.33
LogP ≤ 53.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 15-prop-1-enyl-3-azatricyclo[9.4.0.01,6]pentadeca-3,5,9,11,13-pentaen-7-one?
The IUPAC name of 15-prop-1-enyl-3-azatricyclo[9.4.0.01,6]pentadeca-3,5,9,11,13-pentaen-7-one (CID 57238454) is 15-prop-1-enyl-3-azatricyclo[9.4.0.01,6]pentadeca-3,5,9,11,13-pentaen-7-one.
What is the SMILES notation for 15-prop-1-enyl-3-azatricyclo[9.4.0.01,6]pentadeca-3,5,9,11,13-pentaen-7-one?
The canonical SMILES for 15-prop-1-enyl-3-azatricyclo[9.4.0.01,6]pentadeca-3,5,9,11,13-pentaen-7-one is CC=CC1C=CC=C2C=CCC(=O)C3=CC=NCC231.
What is the InChIKey of 15-prop-1-enyl-3-azatricyclo[9.4.0.01,6]pentadeca-3,5,9,11,13-pentaen-7-one?
The InChIKey is DXAGRHAWCYVQNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17NO/c1-2-5-13-6-3-7-14-8-4-9-16(19)15-10-11-18-12-17(13,14)15/h2-8,10-11,13H,9,12H2,1H3.
What are the key properties of 15-prop-1-enyl-3-azatricyclo[9.4.0.01,6]pentadeca-3,5,9,11,13-pentaen-7-one?
15-prop-1-enyl-3-azatricyclo[9.4.0.01,6]pentadeca-3,5,9,11,13-pentaen-7-one has a molecular weight of 251.33 g/mol, XLogP of 3.20, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 15-prop-1-enyl-3-azatricyclo[9.4.0.01,6]pentadeca-3,5,9,11,13-pentaen-7-one is sourced from PubChem (CID 57238454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).