5-fluoro-1,13-dimethyl-13-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14,16,18-nonaene

C21H16FN — CID 132561531

IUPAC5-fluoro-1,13-dimethyl-13-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14,16,18-nonaene
SMILESCN1c2ccccc2C2(C)c3ccc(F)cc3-c3cccc1c32
InChIInChI=1S/C21H16FN/c1-21-16-11-10-13(22)12-15(16)14-6-5-9-19(20(14)21)23(2)18-8-4-3-7-17(18)21/h3-12H,1-2H3
InChIKeyVMZYJMAOEYRWHK-UHFFFAOYSA-N
MW301.36 g/mol
LogP5.24
Rot. Bonds

About 5-fluoro-1,13-dimethyl-13-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14,16,18-nonaene

5-fluoro-1,13-dimethyl-13-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14,16,18-nonaene (PubChem CID 132561531) has the molecular formula C21H16FN and a molecular weight of 301.36 g/mol. Its IUPAC name is 5-fluoro-1,13-dimethyl-13-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14,16,18-nonaene.

Molecular Properties

Compound Name5-fluoro-1,13-dimethyl-13-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14,16,18-nonaene
PubChem CID132561531
Molecular FormulaC21H16FN
Molecular Weight301.36 g/mol
Exact Mass301.13
IUPAC Name5-fluoro-1,13-dimethyl-13-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14,16,18-nonaene
SMILESCN1c2ccccc2C2(C)c3ccc(F)cc3-c3cccc1c32
InChIInChI=1S/C21H16FN/c1-21-16-11-10-13(22)12-15(16)14-6-5-9-19(20(14)21)23(2)18-8-4-3-7-17(18)21/h3-12H,1-2H3
InChIKeyVMZYJMAOEYRWHK-UHFFFAOYSA-N
XLogP5.24
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500301.36
LogP ≤ 55.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Analyze 5-fluoro-1,13-dimethyl-13-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14,16,18-nonaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-fluoro-1,13-dimethyl-13-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14,16,18-nonaene?
The IUPAC name of 5-fluoro-1,13-dimethyl-13-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14,16,18-nonaene (CID 132561531) is 5-fluoro-1,13-dimethyl-13-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14,16,18-nonaene.
What is the SMILES notation for 5-fluoro-1,13-dimethyl-13-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14,16,18-nonaene?
The canonical SMILES for 5-fluoro-1,13-dimethyl-13-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14,16,18-nonaene is CN1c2ccccc2C2(C)c3ccc(F)cc3-c3cccc1c32.
What is the InChIKey of 5-fluoro-1,13-dimethyl-13-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14,16,18-nonaene?
The InChIKey is VMZYJMAOEYRWHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16FN/c1-21-16-11-10-13(22)12-15(16)14-6-5-9-19(20(14)21)23(2)18-8-4-3-7-17(18)21/h3-12H,1-2H3.
What are the key properties of 5-fluoro-1,13-dimethyl-13-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14,16,18-nonaene?
5-fluoro-1,13-dimethyl-13-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14,16,18-nonaene has a molecular weight of 301.36 g/mol, XLogP of 5.24, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5-fluoro-1,13-dimethyl-13-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14,16,18-nonaene is sourced from PubChem (CID 132561531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).