(1R,13R)-5-fluoro-14,14-dimethyl-3-azatetracyclo[11.1.1.02,11.04,9]pentadeca-2(11),3,5,7,9-pentaene

C16H16FN — CID 102466398

IUPAC(1R,13R)-5-fluoro-14,14-dimethyl-3-azatetracyclo[11.1.1.02,11.04,9]pentadeca-2(11),3,5,7,9-pentaene
SMILESCC1(C)[C@H]2Cc3cc4cccc(F)c4nc3[C@@H]1C2
InChIInChI=1S/C16H16FN/c1-16(2)11-7-10-6-9-4-3-5-13(17)15(9)18-14(10)12(16)8-11/h3-6,11-12H,7-8H2,1-2H3/t11-,12-/m0/s1
InChIKeyGJXBAHKAYCMIKR-RYUDHWBXSA-N
MW241.31 g/mol
LogP4.06
Rot. Bonds

About (1R,13R)-5-fluoro-14,14-dimethyl-3-azatetracyclo[11.1.1.02,11.04,9]pentadeca-2(11),3,5,7,9-pentaene

(1R,13R)-5-fluoro-14,14-dimethyl-3-azatetracyclo[11.1.1.02,11.04,9]pentadeca-2(11),3,5,7,9-pentaene (PubChem CID 102466398) has the molecular formula C16H16FN and a molecular weight of 241.31 g/mol. Its IUPAC name is (1R,13R)-5-fluoro-14,14-dimethyl-3-azatetracyclo[11.1.1.02,11.04,9]pentadeca-2(11),3,5,7,9-pentaene.

Molecular Properties

Compound Name(1R,13R)-5-fluoro-14,14-dimethyl-3-azatetracyclo[11.1.1.02,11.04,9]pentadeca-2(11),3,5,7,9-pentaene
PubChem CID102466398
Molecular FormulaC16H16FN
Molecular Weight241.31 g/mol
Exact Mass241.13
IUPAC Name(1R,13R)-5-fluoro-14,14-dimethyl-3-azatetracyclo[11.1.1.02,11.04,9]pentadeca-2(11),3,5,7,9-pentaene
SMILESCC1(C)[C@H]2Cc3cc4cccc(F)c4nc3[C@@H]1C2
InChIInChI=1S/C16H16FN/c1-16(2)11-7-10-6-9-4-3-5-13(17)15(9)18-14(10)12(16)8-11/h3-6,11-12H,7-8H2,1-2H3/t11-,12-/m0/s1
InChIKeyGJXBAHKAYCMIKR-RYUDHWBXSA-N
XLogP4.06
TPSA12.89 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.31
LogP ≤ 54.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of (1R,13R)-5-fluoro-14,14-dimethyl-3-azatetracyclo[11.1.1.02,11.04,9]pentadeca-2(11),3,5,7,9-pentaene?
The IUPAC name of (1R,13R)-5-fluoro-14,14-dimethyl-3-azatetracyclo[11.1.1.02,11.04,9]pentadeca-2(11),3,5,7,9-pentaene (CID 102466398) is (1R,13R)-5-fluoro-14,14-dimethyl-3-azatetracyclo[11.1.1.02,11.04,9]pentadeca-2(11),3,5,7,9-pentaene.
What is the SMILES notation for (1R,13R)-5-fluoro-14,14-dimethyl-3-azatetracyclo[11.1.1.02,11.04,9]pentadeca-2(11),3,5,7,9-pentaene?
The canonical SMILES for (1R,13R)-5-fluoro-14,14-dimethyl-3-azatetracyclo[11.1.1.02,11.04,9]pentadeca-2(11),3,5,7,9-pentaene is CC1(C)[C@H]2Cc3cc4cccc(F)c4nc3[C@@H]1C2.
What is the InChIKey of (1R,13R)-5-fluoro-14,14-dimethyl-3-azatetracyclo[11.1.1.02,11.04,9]pentadeca-2(11),3,5,7,9-pentaene?
The InChIKey is GJXBAHKAYCMIKR-RYUDHWBXSA-N. The full InChI is InChI=1S/C16H16FN/c1-16(2)11-7-10-6-9-4-3-5-13(17)15(9)18-14(10)12(16)8-11/h3-6,11-12H,7-8H2,1-2H3/t11-,12-/m0/s1.
What are the key properties of (1R,13R)-5-fluoro-14,14-dimethyl-3-azatetracyclo[11.1.1.02,11.04,9]pentadeca-2(11),3,5,7,9-pentaene?
(1R,13R)-5-fluoro-14,14-dimethyl-3-azatetracyclo[11.1.1.02,11.04,9]pentadeca-2(11),3,5,7,9-pentaene has a molecular weight of 241.31 g/mol, XLogP of 4.06, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,13R)-5-fluoro-14,14-dimethyl-3-azatetracyclo[11.1.1.02,11.04,9]pentadeca-2(11),3,5,7,9-pentaene is sourced from PubChem (CID 102466398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).