(5R)-14,14-difluoro-5-methyl-4,8,9-triazatricyclo[7.5.0.02,7]tetradeca-1,7-dien-13-ol;hydrochloride

C12H18ClF2N3O — CID 155343775

IUPAC(5R)-14,14-difluoro-5-methyl-4,8,9-triazatricyclo[7.5.0.02,7]tetradeca-1,7-dien-13-ol;hydrochloride
SMILESC[C@@H]1Cc2nn3c(c2CN1)C(F)(F)C(O)CCC3.Cl
InChIInChI=1S/C12H17F2N3O.ClH/c1-7-5-9-8(6-15-7)11-12(13,14)10(18)3-2-4-17(11)16-9;/h7,10,15,18H,2-6H2,1H3;1H/t7-,10?;/m1./s1
InChIKeyPOBSPNVAWFSLRC-OBENABSUSA-N
MW293.75 g/mol
LogP1.59
Rot. Bonds

About (5R)-14,14-difluoro-5-methyl-4,8,9-triazatricyclo[7.5.0.02,7]tetradeca-1,7-dien-13-ol;hydrochloride

(5R)-14,14-difluoro-5-methyl-4,8,9-triazatricyclo[7.5.0.02,7]tetradeca-1,7-dien-13-ol;hydrochloride (PubChem CID 155343775) has the molecular formula C12H18ClF2N3O and a molecular weight of 293.75 g/mol. Its IUPAC name is (5R)-14,14-difluoro-5-methyl-4,8,9-triazatricyclo[7.5.0.02,7]tetradeca-1,7-dien-13-ol;hydrochloride.

Molecular Properties

Compound Name(5R)-14,14-difluoro-5-methyl-4,8,9-triazatricyclo[7.5.0.02,7]tetradeca-1,7-dien-13-ol;hydrochloride
PubChem CID155343775
Molecular FormulaC12H18ClF2N3O
Molecular Weight293.75 g/mol
Exact Mass293.11
IUPAC Name(5R)-14,14-difluoro-5-methyl-4,8,9-triazatricyclo[7.5.0.02,7]tetradeca-1,7-dien-13-ol;hydrochloride
SMILESC[C@@H]1Cc2nn3c(c2CN1)C(F)(F)C(O)CCC3.Cl
InChIInChI=1S/C12H17F2N3O.ClH/c1-7-5-9-8(6-15-7)11-12(13,14)10(18)3-2-4-17(11)16-9;/h7,10,15,18H,2-6H2,1H3;1H/t7-,10?;/m1./s1
InChIKeyPOBSPNVAWFSLRC-OBENABSUSA-N
XLogP1.59
TPSA50.08 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.75
LogP ≤ 51.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (5R)-14,14-difluoro-5-methyl-4,8,9-triazatricyclo[7.5.0.02,7]tetradeca-1,7-dien-13-ol;hydrochloride?
The IUPAC name of (5R)-14,14-difluoro-5-methyl-4,8,9-triazatricyclo[7.5.0.02,7]tetradeca-1,7-dien-13-ol;hydrochloride (CID 155343775) is (5R)-14,14-difluoro-5-methyl-4,8,9-triazatricyclo[7.5.0.02,7]tetradeca-1,7-dien-13-ol;hydrochloride.
What is the SMILES notation for (5R)-14,14-difluoro-5-methyl-4,8,9-triazatricyclo[7.5.0.02,7]tetradeca-1,7-dien-13-ol;hydrochloride?
The canonical SMILES for (5R)-14,14-difluoro-5-methyl-4,8,9-triazatricyclo[7.5.0.02,7]tetradeca-1,7-dien-13-ol;hydrochloride is C[C@@H]1Cc2nn3c(c2CN1)C(F)(F)C(O)CCC3.Cl.
What is the InChIKey of (5R)-14,14-difluoro-5-methyl-4,8,9-triazatricyclo[7.5.0.02,7]tetradeca-1,7-dien-13-ol;hydrochloride?
The InChIKey is POBSPNVAWFSLRC-OBENABSUSA-N. The full InChI is InChI=1S/C12H17F2N3O.ClH/c1-7-5-9-8(6-15-7)11-12(13,14)10(18)3-2-4-17(11)16-9;/h7,10,15,18H,2-6H2,1H3;1H/t7-,10?;/m1./s1.
What are the key properties of (5R)-14,14-difluoro-5-methyl-4,8,9-triazatricyclo[7.5.0.02,7]tetradeca-1,7-dien-13-ol;hydrochloride?
(5R)-14,14-difluoro-5-methyl-4,8,9-triazatricyclo[7.5.0.02,7]tetradeca-1,7-dien-13-ol;hydrochloride has a molecular weight of 293.75 g/mol, XLogP of 1.59, 0 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5R)-14,14-difluoro-5-methyl-4,8,9-triazatricyclo[7.5.0.02,7]tetradeca-1,7-dien-13-ol;hydrochloride is sourced from PubChem (CID 155343775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).