14-butanoyl-14,15-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-1(15),2,4,6,9(16),10,12-heptaen-8-one

C18H14N2O2 — CID 4108787

IUPAC14-butanoyl-14,15-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-1(15),2,4,6,9(16),10,12-heptaen-8-one
SMILESCCCC(=O)n1nc2c3c(cccc31)C(=O)c1ccccc1-2
InChIInChI=1S/C18H14N2O2/c1-2-6-15(21)20-14-10-5-9-13-16(14)17(19-20)11-7-3-4-8-12(11)18(13)22/h3-5,7-10H,2,6H2,1H3
InChIKeyIARUFVQWSVBSDC-UHFFFAOYSA-N
MW290.32 g/mol
LogP3.69
Rot. Bonds2

About 14-butanoyl-14,15-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-1(15),2,4,6,9(16),10,12-heptaen-8-one

14-butanoyl-14,15-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-1(15),2,4,6,9(16),10,12-heptaen-8-one (PubChem CID 4108787) has the molecular formula C18H14N2O2 and a molecular weight of 290.32 g/mol. Its IUPAC name is 14-butanoyl-14,15-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-1(15),2,4,6,9(16),10,12-heptaen-8-one.

Molecular Properties

Compound Name14-butanoyl-14,15-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-1(15),2,4,6,9(16),10,12-heptaen-8-one
PubChem CID4108787
Molecular FormulaC18H14N2O2
Molecular Weight290.32 g/mol
Exact Mass290.11
IUPAC Name14-butanoyl-14,15-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-1(15),2,4,6,9(16),10,12-heptaen-8-one
SMILESCCCC(=O)n1nc2c3c(cccc31)C(=O)c1ccccc1-2
InChIInChI=1S/C18H14N2O2/c1-2-6-15(21)20-14-10-5-9-13-16(14)17(19-20)11-7-3-4-8-12(11)18(13)22/h3-5,7-10H,2,6H2,1H3
InChIKeyIARUFVQWSVBSDC-UHFFFAOYSA-N
XLogP3.69
TPSA51.96 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.32
LogP ≤ 53.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 14-butanoyl-14,15-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-1(15),2,4,6,9(16),10,12-heptaen-8-one?
The IUPAC name of 14-butanoyl-14,15-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-1(15),2,4,6,9(16),10,12-heptaen-8-one (CID 4108787) is 14-butanoyl-14,15-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-1(15),2,4,6,9(16),10,12-heptaen-8-one.
What is the SMILES notation for 14-butanoyl-14,15-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-1(15),2,4,6,9(16),10,12-heptaen-8-one?
The canonical SMILES for 14-butanoyl-14,15-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-1(15),2,4,6,9(16),10,12-heptaen-8-one is CCCC(=O)n1nc2c3c(cccc31)C(=O)c1ccccc1-2.
What is the InChIKey of 14-butanoyl-14,15-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-1(15),2,4,6,9(16),10,12-heptaen-8-one?
The InChIKey is IARUFVQWSVBSDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14N2O2/c1-2-6-15(21)20-14-10-5-9-13-16(14)17(19-20)11-7-3-4-8-12(11)18(13)22/h3-5,7-10H,2,6H2,1H3.
What are the key properties of 14-butanoyl-14,15-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-1(15),2,4,6,9(16),10,12-heptaen-8-one?
14-butanoyl-14,15-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-1(15),2,4,6,9(16),10,12-heptaen-8-one has a molecular weight of 290.32 g/mol, XLogP of 3.69, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 14-butanoyl-14,15-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-1(15),2,4,6,9(16),10,12-heptaen-8-one is sourced from PubChem (CID 4108787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).