(5R,12S)-15,15-difluoro-4,5,13-trimethyl-4,8,9-triazatricyclo[7.6.0.02,7]pentadeca-1,7-dien-12-ol

C15H23F2N3O — CID 155360670

IUPAC(5R,12S)-15,15-difluoro-4,5,13-trimethyl-4,8,9-triazatricyclo[7.6.0.02,7]pentadeca-1,7-dien-12-ol
SMILESCC1CC(F)(F)c2c3c(nn2CC[C@@H]1O)C[C@@H](C)N(C)C3
InChIInChI=1S/C15H23F2N3O/c1-9-7-15(16,17)14-11-8-19(3)10(2)6-12(11)18-20(14)5-4-13(9)21/h9-10,13,21H,4-8H2,1-3H3/t9?,10-,13+/m1/s1
InChIKeyVFVOMOQYDIEFMT-BGLCMPESSA-N
MW299.37 g/mol
LogP2.14
Rot. Bonds

About (5R,12S)-15,15-difluoro-4,5,13-trimethyl-4,8,9-triazatricyclo[7.6.0.02,7]pentadeca-1,7-dien-12-ol

(5R,12S)-15,15-difluoro-4,5,13-trimethyl-4,8,9-triazatricyclo[7.6.0.02,7]pentadeca-1,7-dien-12-ol (PubChem CID 155360670) has the molecular formula C15H23F2N3O and a molecular weight of 299.37 g/mol. Its IUPAC name is (5R,12S)-15,15-difluoro-4,5,13-trimethyl-4,8,9-triazatricyclo[7.6.0.02,7]pentadeca-1,7-dien-12-ol.

Molecular Properties

Compound Name(5R,12S)-15,15-difluoro-4,5,13-trimethyl-4,8,9-triazatricyclo[7.6.0.02,7]pentadeca-1,7-dien-12-ol
PubChem CID155360670
Molecular FormulaC15H23F2N3O
Molecular Weight299.37 g/mol
Exact Mass299.18
IUPAC Name(5R,12S)-15,15-difluoro-4,5,13-trimethyl-4,8,9-triazatricyclo[7.6.0.02,7]pentadeca-1,7-dien-12-ol
SMILESCC1CC(F)(F)c2c3c(nn2CC[C@@H]1O)C[C@@H](C)N(C)C3
InChIInChI=1S/C15H23F2N3O/c1-9-7-15(16,17)14-11-8-19(3)10(2)6-12(11)18-20(14)5-4-13(9)21/h9-10,13,21H,4-8H2,1-3H3/t9?,10-,13+/m1/s1
InChIKeyVFVOMOQYDIEFMT-BGLCMPESSA-N
XLogP2.14
TPSA41.29 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.37
LogP ≤ 52.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (5R,12S)-15,15-difluoro-4,5,13-trimethyl-4,8,9-triazatricyclo[7.6.0.02,7]pentadeca-1,7-dien-12-ol?
The IUPAC name of (5R,12S)-15,15-difluoro-4,5,13-trimethyl-4,8,9-triazatricyclo[7.6.0.02,7]pentadeca-1,7-dien-12-ol (CID 155360670) is (5R,12S)-15,15-difluoro-4,5,13-trimethyl-4,8,9-triazatricyclo[7.6.0.02,7]pentadeca-1,7-dien-12-ol.
What is the SMILES notation for (5R,12S)-15,15-difluoro-4,5,13-trimethyl-4,8,9-triazatricyclo[7.6.0.02,7]pentadeca-1,7-dien-12-ol?
The canonical SMILES for (5R,12S)-15,15-difluoro-4,5,13-trimethyl-4,8,9-triazatricyclo[7.6.0.02,7]pentadeca-1,7-dien-12-ol is CC1CC(F)(F)c2c3c(nn2CC[C@@H]1O)C[C@@H](C)N(C)C3.
What is the InChIKey of (5R,12S)-15,15-difluoro-4,5,13-trimethyl-4,8,9-triazatricyclo[7.6.0.02,7]pentadeca-1,7-dien-12-ol?
The InChIKey is VFVOMOQYDIEFMT-BGLCMPESSA-N. The full InChI is InChI=1S/C15H23F2N3O/c1-9-7-15(16,17)14-11-8-19(3)10(2)6-12(11)18-20(14)5-4-13(9)21/h9-10,13,21H,4-8H2,1-3H3/t9?,10-,13+/m1/s1.
What are the key properties of (5R,12S)-15,15-difluoro-4,5,13-trimethyl-4,8,9-triazatricyclo[7.6.0.02,7]pentadeca-1,7-dien-12-ol?
(5R,12S)-15,15-difluoro-4,5,13-trimethyl-4,8,9-triazatricyclo[7.6.0.02,7]pentadeca-1,7-dien-12-ol has a molecular weight of 299.37 g/mol, XLogP of 2.14, 0 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5R,12S)-15,15-difluoro-4,5,13-trimethyl-4,8,9-triazatricyclo[7.6.0.02,7]pentadeca-1,7-dien-12-ol is sourced from PubChem (CID 155360670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).