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

C15H15FN4O — CID 137083667

IUPAC11-fluoro-3-propyl-3,6,7,16-tetrazatetracyclo[11.2.1.05,15.09,14]hexadeca-5(15),6,9(14),10,12-pentaen-8-one
SMILESCCCN1Cc2nnc(=O)c3cc(F)cc4c3c2C(C1)N4
InChIInChI=1S/C15H15FN4O/c1-2-3-20-6-11-14-12(7-20)18-19-15(21)9-4-8(16)5-10(17-11)13(9)14/h4-5,11,17H,2-3,6-7H2,1H3
InChIKeyKSSQXRJSAGCXMH-UHFFFAOYSA-N
MW286.31 g/mol
LogP1.82
Rot. Bonds2

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

11-fluoro-3-propyl-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 137083667) has the molecular formula C15H15FN4O and a molecular weight of 286.31 g/mol. Its IUPAC name is 11-fluoro-3-propyl-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 Name11-fluoro-3-propyl-3,6,7,16-tetrazatetracyclo[11.2.1.05,15.09,14]hexadeca-5(15),6,9(14),10,12-pentaen-8-one
PubChem CID137083667
Molecular FormulaC15H15FN4O
Molecular Weight286.31 g/mol
Exact Mass286.12
IUPAC Name11-fluoro-3-propyl-3,6,7,16-tetrazatetracyclo[11.2.1.05,15.09,14]hexadeca-5(15),6,9(14),10,12-pentaen-8-one
SMILESCCCN1Cc2nnc(=O)c3cc(F)cc4c3c2C(C1)N4
InChIInChI=1S/C15H15FN4O/c1-2-3-20-6-11-14-12(7-20)18-19-15(21)9-4-8(16)5-10(17-11)13(9)14/h4-5,11,17H,2-3,6-7H2,1H3
InChIKeyKSSQXRJSAGCXMH-UHFFFAOYSA-N
XLogP1.82
TPSA58.12 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.31
LogP ≤ 51.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 11-fluoro-3-propyl-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 11-fluoro-3-propyl-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 11-fluoro-3-propyl-3,6,7,16-tetrazatetracyclo[11.2.1.05,15.09,14]hexadeca-5(15),6,9(14),10,12-pentaen-8-one (CID 137083667) is 11-fluoro-3-propyl-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 11-fluoro-3-propyl-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 11-fluoro-3-propyl-3,6,7,16-tetrazatetracyclo[11.2.1.05,15.09,14]hexadeca-5(15),6,9(14),10,12-pentaen-8-one is CCCN1Cc2nnc(=O)c3cc(F)cc4c3c2C(C1)N4.
What is the InChIKey of 11-fluoro-3-propyl-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 KSSQXRJSAGCXMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15FN4O/c1-2-3-20-6-11-14-12(7-20)18-19-15(21)9-4-8(16)5-10(17-11)13(9)14/h4-5,11,17H,2-3,6-7H2,1H3.
What are the key properties of 11-fluoro-3-propyl-3,6,7,16-tetrazatetracyclo[11.2.1.05,15.09,14]hexadeca-5(15),6,9(14),10,12-pentaen-8-one?
11-fluoro-3-propyl-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 286.31 g/mol, XLogP of 1.82, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 11-fluoro-3-propyl-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 137083667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).