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

C13H11FN4O — CID 137083665

IUPAC11-fluoro-3-methyl-3,6,7,16-tetrazatetracyclo[11.2.1.05,15.09,14]hexadeca-5(15),6,9(14),10,12-pentaen-8-one
SMILESCN1Cc2nnc(=O)c3cc(F)cc4c3c2C(C1)N4
InChIInChI=1S/C13H11FN4O/c1-18-4-9-12-10(5-18)16-17-13(19)7-2-6(14)3-8(15-9)11(7)12/h2-3,9,15H,4-5H2,1H3
InChIKeyRHJBTRBWYIORDV-UHFFFAOYSA-N
MW258.26 g/mol
LogP1.04
Rot. Bonds

About 11-fluoro-3-methyl-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-methyl-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 137083665) has the molecular formula C13H11FN4O and a molecular weight of 258.26 g/mol. Its IUPAC name is 11-fluoro-3-methyl-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-methyl-3,6,7,16-tetrazatetracyclo[11.2.1.05,15.09,14]hexadeca-5(15),6,9(14),10,12-pentaen-8-one
PubChem CID137083665
Molecular FormulaC13H11FN4O
Molecular Weight258.26 g/mol
Exact Mass258.09
IUPAC Name11-fluoro-3-methyl-3,6,7,16-tetrazatetracyclo[11.2.1.05,15.09,14]hexadeca-5(15),6,9(14),10,12-pentaen-8-one
SMILESCN1Cc2nnc(=O)c3cc(F)cc4c3c2C(C1)N4
InChIInChI=1S/C13H11FN4O/c1-18-4-9-12-10(5-18)16-17-13(19)7-2-6(14)3-8(15-9)11(7)12/h2-3,9,15H,4-5H2,1H3
InChIKeyRHJBTRBWYIORDV-UHFFFAOYSA-N
XLogP1.04
TPSA58.12 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.26
LogP ≤ 51.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 11-fluoro-3-methyl-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-methyl-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-methyl-3,6,7,16-tetrazatetracyclo[11.2.1.05,15.09,14]hexadeca-5(15),6,9(14),10,12-pentaen-8-one (CID 137083665) is 11-fluoro-3-methyl-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-methyl-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-methyl-3,6,7,16-tetrazatetracyclo[11.2.1.05,15.09,14]hexadeca-5(15),6,9(14),10,12-pentaen-8-one is CN1Cc2nnc(=O)c3cc(F)cc4c3c2C(C1)N4.
What is the InChIKey of 11-fluoro-3-methyl-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 RHJBTRBWYIORDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11FN4O/c1-18-4-9-12-10(5-18)16-17-13(19)7-2-6(14)3-8(15-9)11(7)12/h2-3,9,15H,4-5H2,1H3.
What are the key properties of 11-fluoro-3-methyl-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-methyl-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 258.26 g/mol, XLogP of 1.04, 0 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 11-fluoro-3-methyl-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 137083665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).