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

C12H17F2N3O — CID 155343776

IUPAC(5R)-14,14-difluoro-5-methyl-4,8,9-triazatricyclo[7.5.0.02,7]tetradeca-1,7-dien-13-ol
SMILESC[C@@H]1Cc2nn3c(c2CN1)C(F)(F)C(O)CCC3
InChIInChI=1S/C12H17F2N3O/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/t7-,10?/m1/s1
InChIKeyPSMWRKGZKZVPMO-PVSHWOEXSA-N
MW257.28 g/mol
LogP1.16
Rot. Bonds

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

(5R)-14,14-difluoro-5-methyl-4,8,9-triazatricyclo[7.5.0.02,7]tetradeca-1,7-dien-13-ol (PubChem CID 155343776) has the molecular formula C12H17F2N3O and a molecular weight of 257.28 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.

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
PubChem CID155343776
Molecular FormulaC12H17F2N3O
Molecular Weight257.28 g/mol
Exact Mass257.13
IUPAC Name(5R)-14,14-difluoro-5-methyl-4,8,9-triazatricyclo[7.5.0.02,7]tetradeca-1,7-dien-13-ol
SMILESC[C@@H]1Cc2nn3c(c2CN1)C(F)(F)C(O)CCC3
InChIInChI=1S/C12H17F2N3O/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/t7-,10?/m1/s1
InChIKeyPSMWRKGZKZVPMO-PVSHWOEXSA-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)-14,14-difluoro-5-methyl-4,8,9-triazatricyclo[7.5.0.02,7]tetradeca-1,7-dien-13-ol?
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 (CID 155343776) is (5R)-14,14-difluoro-5-methyl-4,8,9-triazatricyclo[7.5.0.02,7]tetradeca-1,7-dien-13-ol.
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?
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 is C[C@@H]1Cc2nn3c(c2CN1)C(F)(F)C(O)CCC3.
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?
The InChIKey is PSMWRKGZKZVPMO-PVSHWOEXSA-N. The full InChI is InChI=1S/C12H17F2N3O/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/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?
(5R)-14,14-difluoro-5-methyl-4,8,9-triazatricyclo[7.5.0.02,7]tetradeca-1,7-dien-13-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)-14,14-difluoro-5-methyl-4,8,9-triazatricyclo[7.5.0.02,7]tetradeca-1,7-dien-13-ol is sourced from PubChem (CID 155343776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).