7-butanoyl-8,9-diazatetracyclo[8.7.1.05,18.011,16]octadeca-1,3,5(18),7,9,11,13,15-octaen-17-one

C20H16N2O2 — CID 15880961

IUPAC7-butanoyl-8,9-diazatetracyclo[8.7.1.05,18.011,16]octadeca-1,3,5(18),7,9,11,13,15-octaen-17-one
SMILESCCCC(=O)C1=NN=C2c3ccccc3C(=O)c3cccc(c32)C1
InChIInChI=1S/C20H16N2O2/c1-2-6-17(23)16-11-12-7-5-10-15-18(12)19(22-21-16)13-8-3-4-9-14(13)20(15)24/h3-5,7-10H,2,6,11H2,1H3
InChIKeyWLQHJFUYDKZASD-UHFFFAOYSA-N
MW316.36 g/mol
LogP3.35
Rot. Bonds3

About 7-butanoyl-8,9-diazatetracyclo[8.7.1.05,18.011,16]octadeca-1,3,5(18),7,9,11,13,15-octaen-17-one

7-butanoyl-8,9-diazatetracyclo[8.7.1.05,18.011,16]octadeca-1,3,5(18),7,9,11,13,15-octaen-17-one (PubChem CID 15880961) has the molecular formula C20H16N2O2 and a molecular weight of 316.36 g/mol. Its IUPAC name is 7-butanoyl-8,9-diazatetracyclo[8.7.1.05,18.011,16]octadeca-1,3,5(18),7,9,11,13,15-octaen-17-one.

Molecular Properties

Compound Name7-butanoyl-8,9-diazatetracyclo[8.7.1.05,18.011,16]octadeca-1,3,5(18),7,9,11,13,15-octaen-17-one
PubChem CID15880961
Molecular FormulaC20H16N2O2
Molecular Weight316.36 g/mol
Exact Mass316.12
IUPAC Name7-butanoyl-8,9-diazatetracyclo[8.7.1.05,18.011,16]octadeca-1,3,5(18),7,9,11,13,15-octaen-17-one
SMILESCCCC(=O)C1=NN=C2c3ccccc3C(=O)c3cccc(c32)C1
InChIInChI=1S/C20H16N2O2/c1-2-6-17(23)16-11-12-7-5-10-15-18(12)19(22-21-16)13-8-3-4-9-14(13)20(15)24/h3-5,7-10H,2,6,11H2,1H3
InChIKeyWLQHJFUYDKZASD-UHFFFAOYSA-N
XLogP3.35
TPSA58.86 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.36
LogP ≤ 53.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of 7-butanoyl-8,9-diazatetracyclo[8.7.1.05,18.011,16]octadeca-1,3,5(18),7,9,11,13,15-octaen-17-one?
The IUPAC name of 7-butanoyl-8,9-diazatetracyclo[8.7.1.05,18.011,16]octadeca-1,3,5(18),7,9,11,13,15-octaen-17-one (CID 15880961) is 7-butanoyl-8,9-diazatetracyclo[8.7.1.05,18.011,16]octadeca-1,3,5(18),7,9,11,13,15-octaen-17-one.
What is the SMILES notation for 7-butanoyl-8,9-diazatetracyclo[8.7.1.05,18.011,16]octadeca-1,3,5(18),7,9,11,13,15-octaen-17-one?
The canonical SMILES for 7-butanoyl-8,9-diazatetracyclo[8.7.1.05,18.011,16]octadeca-1,3,5(18),7,9,11,13,15-octaen-17-one is CCCC(=O)C1=NN=C2c3ccccc3C(=O)c3cccc(c32)C1.
What is the InChIKey of 7-butanoyl-8,9-diazatetracyclo[8.7.1.05,18.011,16]octadeca-1,3,5(18),7,9,11,13,15-octaen-17-one?
The InChIKey is WLQHJFUYDKZASD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16N2O2/c1-2-6-17(23)16-11-12-7-5-10-15-18(12)19(22-21-16)13-8-3-4-9-14(13)20(15)24/h3-5,7-10H,2,6,11H2,1H3.
What are the key properties of 7-butanoyl-8,9-diazatetracyclo[8.7.1.05,18.011,16]octadeca-1,3,5(18),7,9,11,13,15-octaen-17-one?
7-butanoyl-8,9-diazatetracyclo[8.7.1.05,18.011,16]octadeca-1,3,5(18),7,9,11,13,15-octaen-17-one has a molecular weight of 316.36 g/mol, XLogP of 3.35, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-butanoyl-8,9-diazatetracyclo[8.7.1.05,18.011,16]octadeca-1,3,5(18),7,9,11,13,15-octaen-17-one is sourced from PubChem (CID 15880961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).