(1S)-1-[(9R,13R)-5-fluoro-13-methyl-1,3,11-triazatricyclo[7.4.0.02,7]trideca-2,4,6-trien-4-yl]ethanol

C13H18FN3O — CID 18455781

IUPAC(1S)-1-[(9R,13R)-5-fluoro-13-methyl-1,3,11-triazatricyclo[7.4.0.02,7]trideca-2,4,6-trien-4-yl]ethanol
SMILESC[C@H](O)c1nc2c(cc1F)C[C@@H]1CNC[C@@H](C)N21
InChIInChI=1S/C13H18FN3O/c1-7-5-15-6-10-3-9-4-11(14)12(8(2)18)16-13(9)17(7)10/h4,7-8,10,15,18H,3,5-6H2,1-2H3/t7-,8+,10-/m1/s1
InChIKeyMHVCMGXHHOEYQY-KHQFGBGNSA-N
MW251.30 g/mol
LogP1.00
Rot. Bonds1

About (1S)-1-[(9R,13R)-5-fluoro-13-methyl-1,3,11-triazatricyclo[7.4.0.02,7]trideca-2,4,6-trien-4-yl]ethanol

(1S)-1-[(9R,13R)-5-fluoro-13-methyl-1,3,11-triazatricyclo[7.4.0.02,7]trideca-2,4,6-trien-4-yl]ethanol (PubChem CID 18455781) has the molecular formula C13H18FN3O and a molecular weight of 251.30 g/mol. Its IUPAC name is (1S)-1-[(9R,13R)-5-fluoro-13-methyl-1,3,11-triazatricyclo[7.4.0.02,7]trideca-2,4,6-trien-4-yl]ethanol.

Molecular Properties

Compound Name(1S)-1-[(9R,13R)-5-fluoro-13-methyl-1,3,11-triazatricyclo[7.4.0.02,7]trideca-2,4,6-trien-4-yl]ethanol
PubChem CID18455781
Molecular FormulaC13H18FN3O
Molecular Weight251.30 g/mol
Exact Mass251.14
IUPAC Name(1S)-1-[(9R,13R)-5-fluoro-13-methyl-1,3,11-triazatricyclo[7.4.0.02,7]trideca-2,4,6-trien-4-yl]ethanol
SMILESC[C@H](O)c1nc2c(cc1F)C[C@@H]1CNC[C@@H](C)N21
InChIInChI=1S/C13H18FN3O/c1-7-5-15-6-10-3-9-4-11(14)12(8(2)18)16-13(9)17(7)10/h4,7-8,10,15,18H,3,5-6H2,1-2H3/t7-,8+,10-/m1/s1
InChIKeyMHVCMGXHHOEYQY-KHQFGBGNSA-N
XLogP1.00
TPSA48.39 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.30
LogP ≤ 51.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze (1S)-1-[(9R,13R)-5-fluoro-13-methyl-1,3,11-triazatricyclo[7.4.0.02,7]trideca-2,4,6-trien-4-yl]ethanol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S)-1-[(9R,13R)-5-fluoro-13-methyl-1,3,11-triazatricyclo[7.4.0.02,7]trideca-2,4,6-trien-4-yl]ethanol?
The IUPAC name of (1S)-1-[(9R,13R)-5-fluoro-13-methyl-1,3,11-triazatricyclo[7.4.0.02,7]trideca-2,4,6-trien-4-yl]ethanol (CID 18455781) is (1S)-1-[(9R,13R)-5-fluoro-13-methyl-1,3,11-triazatricyclo[7.4.0.02,7]trideca-2,4,6-trien-4-yl]ethanol.
What is the SMILES notation for (1S)-1-[(9R,13R)-5-fluoro-13-methyl-1,3,11-triazatricyclo[7.4.0.02,7]trideca-2,4,6-trien-4-yl]ethanol?
The canonical SMILES for (1S)-1-[(9R,13R)-5-fluoro-13-methyl-1,3,11-triazatricyclo[7.4.0.02,7]trideca-2,4,6-trien-4-yl]ethanol is C[C@H](O)c1nc2c(cc1F)C[C@@H]1CNC[C@@H](C)N21.
What is the InChIKey of (1S)-1-[(9R,13R)-5-fluoro-13-methyl-1,3,11-triazatricyclo[7.4.0.02,7]trideca-2,4,6-trien-4-yl]ethanol?
The InChIKey is MHVCMGXHHOEYQY-KHQFGBGNSA-N. The full InChI is InChI=1S/C13H18FN3O/c1-7-5-15-6-10-3-9-4-11(14)12(8(2)18)16-13(9)17(7)10/h4,7-8,10,15,18H,3,5-6H2,1-2H3/t7-,8+,10-/m1/s1.
What are the key properties of (1S)-1-[(9R,13R)-5-fluoro-13-methyl-1,3,11-triazatricyclo[7.4.0.02,7]trideca-2,4,6-trien-4-yl]ethanol?
(1S)-1-[(9R,13R)-5-fluoro-13-methyl-1,3,11-triazatricyclo[7.4.0.02,7]trideca-2,4,6-trien-4-yl]ethanol has a molecular weight of 251.30 g/mol, XLogP of 1.00, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-1-[(9R,13R)-5-fluoro-13-methyl-1,3,11-triazatricyclo[7.4.0.02,7]trideca-2,4,6-trien-4-yl]ethanol is sourced from PubChem (CID 18455781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).