3-[(7E)-4-oxo-3,14-diazabicyclo[10.4.0]hexadeca-1(12),7,13,15-tetraen-3-yl]propanal

C17H22N2O2 — CID 177440300

IUPAC3-[(7E)-4-oxo-3,14-diazabicyclo[10.4.0]hexadeca-1(12),7,13,15-tetraen-3-yl]propanal
SMILESO=CCCN1Cc2ccncc2CCC/C=C/CCC1=O
InChIInChI=1S/C17H22N2O2/c20-12-6-11-19-14-16-9-10-18-13-15(16)7-4-2-1-3-5-8-17(19)21/h1,3,9-10,12-13H,2,4-8,11,14H2/b3-1+
InChIKeyRCZZCEHYONBDDZ-HNQUOIGGSA-N
MW286.37 g/mol
LogP2.67
Rot. Bonds3

About 3-[(7E)-4-oxo-3,14-diazabicyclo[10.4.0]hexadeca-1(12),7,13,15-tetraen-3-yl]propanal

3-[(7E)-4-oxo-3,14-diazabicyclo[10.4.0]hexadeca-1(12),7,13,15-tetraen-3-yl]propanal (PubChem CID 177440300) has the molecular formula C17H22N2O2 and a molecular weight of 286.37 g/mol. Its IUPAC name is 3-[(7E)-4-oxo-3,14-diazabicyclo[10.4.0]hexadeca-1(12),7,13,15-tetraen-3-yl]propanal.

Molecular Properties

Compound Name3-[(7E)-4-oxo-3,14-diazabicyclo[10.4.0]hexadeca-1(12),7,13,15-tetraen-3-yl]propanal
PubChem CID177440300
Molecular FormulaC17H22N2O2
Molecular Weight286.37 g/mol
Exact Mass286.17
IUPAC Name3-[(7E)-4-oxo-3,14-diazabicyclo[10.4.0]hexadeca-1(12),7,13,15-tetraen-3-yl]propanal
SMILESO=CCCN1Cc2ccncc2CCC/C=C/CCC1=O
InChIInChI=1S/C17H22N2O2/c20-12-6-11-19-14-16-9-10-18-13-15(16)7-4-2-1-3-5-8-17(19)21/h1,3,9-10,12-13H,2,4-8,11,14H2/b3-1+
InChIKeyRCZZCEHYONBDDZ-HNQUOIGGSA-N
XLogP2.67
TPSA50.27 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.37
LogP ≤ 52.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[(7E)-4-oxo-3,14-diazabicyclo[10.4.0]hexadeca-1(12),7,13,15-tetraen-3-yl]propanal?
The IUPAC name of 3-[(7E)-4-oxo-3,14-diazabicyclo[10.4.0]hexadeca-1(12),7,13,15-tetraen-3-yl]propanal (CID 177440300) is 3-[(7E)-4-oxo-3,14-diazabicyclo[10.4.0]hexadeca-1(12),7,13,15-tetraen-3-yl]propanal.
What is the SMILES notation for 3-[(7E)-4-oxo-3,14-diazabicyclo[10.4.0]hexadeca-1(12),7,13,15-tetraen-3-yl]propanal?
The canonical SMILES for 3-[(7E)-4-oxo-3,14-diazabicyclo[10.4.0]hexadeca-1(12),7,13,15-tetraen-3-yl]propanal is O=CCCN1Cc2ccncc2CCC/C=C/CCC1=O.
What is the InChIKey of 3-[(7E)-4-oxo-3,14-diazabicyclo[10.4.0]hexadeca-1(12),7,13,15-tetraen-3-yl]propanal?
The InChIKey is RCZZCEHYONBDDZ-HNQUOIGGSA-N. The full InChI is InChI=1S/C17H22N2O2/c20-12-6-11-19-14-16-9-10-18-13-15(16)7-4-2-1-3-5-8-17(19)21/h1,3,9-10,12-13H,2,4-8,11,14H2/b3-1+.
What are the key properties of 3-[(7E)-4-oxo-3,14-diazabicyclo[10.4.0]hexadeca-1(12),7,13,15-tetraen-3-yl]propanal?
3-[(7E)-4-oxo-3,14-diazabicyclo[10.4.0]hexadeca-1(12),7,13,15-tetraen-3-yl]propanal has a molecular weight of 286.37 g/mol, XLogP of 2.67, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(7E)-4-oxo-3,14-diazabicyclo[10.4.0]hexadeca-1(12),7,13,15-tetraen-3-yl]propanal is sourced from PubChem (CID 177440300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).