3-ethyl-11-fluoro-3,6,7,16-tetrazatetracyclo[11.2.1.05,15.09,14]hexadeca-5(15),6,9(14),10,12-pentaen-8-one

C14H13FN4O — CID 137083668

IUPAC3-ethyl-11-fluoro-3,6,7,16-tetrazatetracyclo[11.2.1.05,15.09,14]hexadeca-5(15),6,9(14),10,12-pentaen-8-one
SMILESCCN1Cc2nnc(=O)c3cc(F)cc4c3c2C(C1)N4
InChIInChI=1S/C14H13FN4O/c1-2-19-5-10-13-11(6-19)17-18-14(20)8-3-7(15)4-9(16-10)12(8)13/h3-4,10,16H,2,5-6H2,1H3
InChIKeyDJUQMSYRMFJEDJ-UHFFFAOYSA-N
MW272.28 g/mol
LogP1.43
Rot. Bonds1

About 3-ethyl-11-fluoro-3,6,7,16-tetrazatetracyclo[11.2.1.05,15.09,14]hexadeca-5(15),6,9(14),10,12-pentaen-8-one

3-ethyl-11-fluoro-3,6,7,16-tetrazatetracyclo[11.2.1.05,15.09,14]hexadeca-5(15),6,9(14),10,12-pentaen-8-one (PubChem CID 137083668) has the molecular formula C14H13FN4O and a molecular weight of 272.28 g/mol. Its IUPAC name is 3-ethyl-11-fluoro-3,6,7,16-tetrazatetracyclo[11.2.1.05,15.09,14]hexadeca-5(15),6,9(14),10,12-pentaen-8-one.

Molecular Properties

Compound Name3-ethyl-11-fluoro-3,6,7,16-tetrazatetracyclo[11.2.1.05,15.09,14]hexadeca-5(15),6,9(14),10,12-pentaen-8-one
PubChem CID137083668
Molecular FormulaC14H13FN4O
Molecular Weight272.28 g/mol
Exact Mass272.11
IUPAC Name3-ethyl-11-fluoro-3,6,7,16-tetrazatetracyclo[11.2.1.05,15.09,14]hexadeca-5(15),6,9(14),10,12-pentaen-8-one
SMILESCCN1Cc2nnc(=O)c3cc(F)cc4c3c2C(C1)N4
InChIInChI=1S/C14H13FN4O/c1-2-19-5-10-13-11(6-19)17-18-14(20)8-3-7(15)4-9(16-10)12(8)13/h3-4,10,16H,2,5-6H2,1H3
InChIKeyDJUQMSYRMFJEDJ-UHFFFAOYSA-N
XLogP1.43
TPSA58.12 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.28
LogP ≤ 51.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 3-ethyl-11-fluoro-3,6,7,16-tetrazatetracyclo[11.2.1.05,15.09,14]hexadeca-5(15),6,9(14),10,12-pentaen-8-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-ethyl-11-fluoro-3,6,7,16-tetrazatetracyclo[11.2.1.05,15.09,14]hexadeca-5(15),6,9(14),10,12-pentaen-8-one?
The IUPAC name of 3-ethyl-11-fluoro-3,6,7,16-tetrazatetracyclo[11.2.1.05,15.09,14]hexadeca-5(15),6,9(14),10,12-pentaen-8-one (CID 137083668) is 3-ethyl-11-fluoro-3,6,7,16-tetrazatetracyclo[11.2.1.05,15.09,14]hexadeca-5(15),6,9(14),10,12-pentaen-8-one.
What is the SMILES notation for 3-ethyl-11-fluoro-3,6,7,16-tetrazatetracyclo[11.2.1.05,15.09,14]hexadeca-5(15),6,9(14),10,12-pentaen-8-one?
The canonical SMILES for 3-ethyl-11-fluoro-3,6,7,16-tetrazatetracyclo[11.2.1.05,15.09,14]hexadeca-5(15),6,9(14),10,12-pentaen-8-one is CCN1Cc2nnc(=O)c3cc(F)cc4c3c2C(C1)N4.
What is the InChIKey of 3-ethyl-11-fluoro-3,6,7,16-tetrazatetracyclo[11.2.1.05,15.09,14]hexadeca-5(15),6,9(14),10,12-pentaen-8-one?
The InChIKey is DJUQMSYRMFJEDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13FN4O/c1-2-19-5-10-13-11(6-19)17-18-14(20)8-3-7(15)4-9(16-10)12(8)13/h3-4,10,16H,2,5-6H2,1H3.
What are the key properties of 3-ethyl-11-fluoro-3,6,7,16-tetrazatetracyclo[11.2.1.05,15.09,14]hexadeca-5(15),6,9(14),10,12-pentaen-8-one?
3-ethyl-11-fluoro-3,6,7,16-tetrazatetracyclo[11.2.1.05,15.09,14]hexadeca-5(15),6,9(14),10,12-pentaen-8-one has a molecular weight of 272.28 g/mol, XLogP of 1.43, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethyl-11-fluoro-3,6,7,16-tetrazatetracyclo[11.2.1.05,15.09,14]hexadeca-5(15),6,9(14),10,12-pentaen-8-one is sourced from PubChem (CID 137083668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).