(6E)-4-ethyl-3-azabicyclo[13.4.0]nonadeca-1(19),6,15,17-tetraen-2-one

C20H29NO — CID 145437976

IUPAC(6E)-4-ethyl-3-azabicyclo[13.4.0]nonadeca-1(19),6,15,17-tetraen-2-one
SMILESCCC1C/C=C/CCCCCCCc2ccccc2C(=O)N1
InChIInChI=1S/C20H29NO/c1-2-18-15-10-8-6-4-3-5-7-9-13-17-14-11-12-16-19(17)20(22)21-18/h8,10-12,14,16,18H,2-7,9,13,15H2,1H3,(H,21,22)/b10-8+
InChIKeyBDAZITOHGDYZNS-CSKARUKUSA-N
MW299.46 g/mol
LogP5.04
Rot. Bonds1

About (6E)-4-ethyl-3-azabicyclo[13.4.0]nonadeca-1(19),6,15,17-tetraen-2-one

(6E)-4-ethyl-3-azabicyclo[13.4.0]nonadeca-1(19),6,15,17-tetraen-2-one (PubChem CID 145437976) has the molecular formula C20H29NO and a molecular weight of 299.46 g/mol. Its IUPAC name is (6E)-4-ethyl-3-azabicyclo[13.4.0]nonadeca-1(19),6,15,17-tetraen-2-one.

Molecular Properties

Compound Name(6E)-4-ethyl-3-azabicyclo[13.4.0]nonadeca-1(19),6,15,17-tetraen-2-one
PubChem CID145437976
Molecular FormulaC20H29NO
Molecular Weight299.46 g/mol
Exact Mass299.22
IUPAC Name(6E)-4-ethyl-3-azabicyclo[13.4.0]nonadeca-1(19),6,15,17-tetraen-2-one
SMILESCCC1C/C=C/CCCCCCCc2ccccc2C(=O)N1
InChIInChI=1S/C20H29NO/c1-2-18-15-10-8-6-4-3-5-7-9-13-17-14-11-12-16-19(17)20(22)21-18/h8,10-12,14,16,18H,2-7,9,13,15H2,1H3,(H,21,22)/b10-8+
InChIKeyBDAZITOHGDYZNS-CSKARUKUSA-N
XLogP5.04
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500299.46
LogP ≤ 55.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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 (6E)-4-ethyl-3-azabicyclo[13.4.0]nonadeca-1(19),6,15,17-tetraen-2-one?
The IUPAC name of (6E)-4-ethyl-3-azabicyclo[13.4.0]nonadeca-1(19),6,15,17-tetraen-2-one (CID 145437976) is (6E)-4-ethyl-3-azabicyclo[13.4.0]nonadeca-1(19),6,15,17-tetraen-2-one.
What is the SMILES notation for (6E)-4-ethyl-3-azabicyclo[13.4.0]nonadeca-1(19),6,15,17-tetraen-2-one?
The canonical SMILES for (6E)-4-ethyl-3-azabicyclo[13.4.0]nonadeca-1(19),6,15,17-tetraen-2-one is CCC1C/C=C/CCCCCCCc2ccccc2C(=O)N1.
What is the InChIKey of (6E)-4-ethyl-3-azabicyclo[13.4.0]nonadeca-1(19),6,15,17-tetraen-2-one?
The InChIKey is BDAZITOHGDYZNS-CSKARUKUSA-N. The full InChI is InChI=1S/C20H29NO/c1-2-18-15-10-8-6-4-3-5-7-9-13-17-14-11-12-16-19(17)20(22)21-18/h8,10-12,14,16,18H,2-7,9,13,15H2,1H3,(H,21,22)/b10-8+.
What are the key properties of (6E)-4-ethyl-3-azabicyclo[13.4.0]nonadeca-1(19),6,15,17-tetraen-2-one?
(6E)-4-ethyl-3-azabicyclo[13.4.0]nonadeca-1(19),6,15,17-tetraen-2-one has a molecular weight of 299.46 g/mol, XLogP of 5.04, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (6E)-4-ethyl-3-azabicyclo[13.4.0]nonadeca-1(19),6,15,17-tetraen-2-one is sourced from PubChem (CID 145437976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).