(5R,11R)-14,14-difluoro-5-methyl-4,8,9-triazatricyclo[7.5.0.02,7]tetradeca-1,7-dien-11-ol

C12H17F2N3O — CID 165381881

IUPAC(5R,11R)-14,14-difluoro-5-methyl-4,8,9-triazatricyclo[7.5.0.02,7]tetradeca-1,7-dien-11-ol
SMILESC[C@@H]1Cc2nn3c(c2CN1)C(F)(F)CC[C@@H](O)C3
InChIInChI=1S/C12H17F2N3O/c1-7-4-10-9(5-15-7)11-12(13,14)3-2-8(18)6-17(11)16-10/h7-8,15,18H,2-6H2,1H3/t7-,8-/m1/s1
InChIKeyMDAITPPZIAGJNO-HTQZYQBOSA-N
MW257.28 g/mol
LogP1.16
Rot. Bonds

About (5R,11R)-14,14-difluoro-5-methyl-4,8,9-triazatricyclo[7.5.0.02,7]tetradeca-1,7-dien-11-ol

(5R,11R)-14,14-difluoro-5-methyl-4,8,9-triazatricyclo[7.5.0.02,7]tetradeca-1,7-dien-11-ol (PubChem CID 165381881) has the molecular formula C12H17F2N3O and a molecular weight of 257.28 g/mol. Its IUPAC name is (5R,11R)-14,14-difluoro-5-methyl-4,8,9-triazatricyclo[7.5.0.02,7]tetradeca-1,7-dien-11-ol.

Molecular Properties

Compound Name(5R,11R)-14,14-difluoro-5-methyl-4,8,9-triazatricyclo[7.5.0.02,7]tetradeca-1,7-dien-11-ol
PubChem CID165381881
Molecular FormulaC12H17F2N3O
Molecular Weight257.28 g/mol
Exact Mass257.13
IUPAC Name(5R,11R)-14,14-difluoro-5-methyl-4,8,9-triazatricyclo[7.5.0.02,7]tetradeca-1,7-dien-11-ol
SMILESC[C@@H]1Cc2nn3c(c2CN1)C(F)(F)CC[C@@H](O)C3
InChIInChI=1S/C12H17F2N3O/c1-7-4-10-9(5-15-7)11-12(13,14)3-2-8(18)6-17(11)16-10/h7-8,15,18H,2-6H2,1H3/t7-,8-/m1/s1
InChIKeyMDAITPPZIAGJNO-HTQZYQBOSA-N
XLogP1.16
TPSA50.08 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.28
LogP ≤ 51.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (5R,11R)-14,14-difluoro-5-methyl-4,8,9-triazatricyclo[7.5.0.02,7]tetradeca-1,7-dien-11-ol?
The IUPAC name of (5R,11R)-14,14-difluoro-5-methyl-4,8,9-triazatricyclo[7.5.0.02,7]tetradeca-1,7-dien-11-ol (CID 165381881) is (5R,11R)-14,14-difluoro-5-methyl-4,8,9-triazatricyclo[7.5.0.02,7]tetradeca-1,7-dien-11-ol.
What is the SMILES notation for (5R,11R)-14,14-difluoro-5-methyl-4,8,9-triazatricyclo[7.5.0.02,7]tetradeca-1,7-dien-11-ol?
The canonical SMILES for (5R,11R)-14,14-difluoro-5-methyl-4,8,9-triazatricyclo[7.5.0.02,7]tetradeca-1,7-dien-11-ol is C[C@@H]1Cc2nn3c(c2CN1)C(F)(F)CC[C@@H](O)C3.
What is the InChIKey of (5R,11R)-14,14-difluoro-5-methyl-4,8,9-triazatricyclo[7.5.0.02,7]tetradeca-1,7-dien-11-ol?
The InChIKey is MDAITPPZIAGJNO-HTQZYQBOSA-N. The full InChI is InChI=1S/C12H17F2N3O/c1-7-4-10-9(5-15-7)11-12(13,14)3-2-8(18)6-17(11)16-10/h7-8,15,18H,2-6H2,1H3/t7-,8-/m1/s1.
What are the key properties of (5R,11R)-14,14-difluoro-5-methyl-4,8,9-triazatricyclo[7.5.0.02,7]tetradeca-1,7-dien-11-ol?
(5R,11R)-14,14-difluoro-5-methyl-4,8,9-triazatricyclo[7.5.0.02,7]tetradeca-1,7-dien-11-ol has a molecular weight of 257.28 g/mol, XLogP of 1.16, 0 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5R,11R)-14,14-difluoro-5-methyl-4,8,9-triazatricyclo[7.5.0.02,7]tetradeca-1,7-dien-11-ol is sourced from PubChem (CID 165381881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).