(7R)-7-[(1S,5R)-6,6-difluoro-3-bicyclo[3.1.0]hexanyl]-9-thia-4,6-diazatricyclo[6.3.0.02,6]undeca-1(8),2,4,10-tetraene

C14H12F2N2S — CID 130360295

IUPAC(7R)-7-[(1S,5R)-6,6-difluoro-3-bicyclo[3.1.0]hexanyl]-9-thia-4,6-diazatricyclo[6.3.0.02,6]undeca-1(8),2,4,10-tetraene
SMILESFC1(F)[C@@H]2CC([C@@H]3c4sccc4-c4cncn43)C[C@@H]21
InChIInChI=1S/C14H12F2N2S/c15-14(16)9-3-7(4-10(9)14)12-13-8(1-2-19-13)11-5-17-6-18(11)12/h1-2,5-7,9-10,12H,3-4H2/t7?,9-,10+,12-/m1/s1
InChIKeyOLURYMOGRHMJRE-ISAUICIHSA-N
MW278.33 g/mol
LogP3.81
Rot. Bonds1

About (7R)-7-[(1S,5R)-6,6-difluoro-3-bicyclo[3.1.0]hexanyl]-9-thia-4,6-diazatricyclo[6.3.0.02,6]undeca-1(8),2,4,10-tetraene

(7R)-7-[(1S,5R)-6,6-difluoro-3-bicyclo[3.1.0]hexanyl]-9-thia-4,6-diazatricyclo[6.3.0.02,6]undeca-1(8),2,4,10-tetraene (PubChem CID 130360295) has the molecular formula C14H12F2N2S and a molecular weight of 278.33 g/mol. Its IUPAC name is (7R)-7-[(1S,5R)-6,6-difluoro-3-bicyclo[3.1.0]hexanyl]-9-thia-4,6-diazatricyclo[6.3.0.02,6]undeca-1(8),2,4,10-tetraene.

Molecular Properties

Compound Name(7R)-7-[(1S,5R)-6,6-difluoro-3-bicyclo[3.1.0]hexanyl]-9-thia-4,6-diazatricyclo[6.3.0.02,6]undeca-1(8),2,4,10-tetraene
PubChem CID130360295
Molecular FormulaC14H12F2N2S
Molecular Weight278.33 g/mol
Exact Mass278.07
IUPAC Name(7R)-7-[(1S,5R)-6,6-difluoro-3-bicyclo[3.1.0]hexanyl]-9-thia-4,6-diazatricyclo[6.3.0.02,6]undeca-1(8),2,4,10-tetraene
SMILESFC1(F)[C@@H]2CC([C@@H]3c4sccc4-c4cncn43)C[C@@H]21
InChIInChI=1S/C14H12F2N2S/c15-14(16)9-3-7(4-10(9)14)12-13-8(1-2-19-13)11-5-17-6-18(11)12/h1-2,5-7,9-10,12H,3-4H2/t7?,9-,10+,12-/m1/s1
InChIKeyOLURYMOGRHMJRE-ISAUICIHSA-N
XLogP3.81
TPSA17.82 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.33
LogP ≤ 53.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze (7R)-7-[(1S,5R)-6,6-difluoro-3-bicyclo[3.1.0]hexanyl]-9-thia-4,6-diazatricyclo[6.3.0.02,6]undeca-1(8),2,4,10-tetraene with MolForge

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Related Compounds

1-[(3-methylphenyl)methyl]-4-(thiophen-3-yl)-1H-imidazole
CID 6539907
5-(Cyclopropyl(1H-imidazol-1-yl)methyl)-2-(thiophen-3-yl)pyridine
CID 57330006
CID 130360286
CID 130360286
7-[2-(1-Fluorocyclohexyl)ethyl]-9-thia-4,6-diazatricyclo[6.3.0.02,6]undeca-1(8),2,4,10-tetraene
CID 130360247
2-(4-Difluoromethylthiophenyl)-6,7-dihydro-5h-pyrrolo[1,2-a]imidazole
CID 7116385
1-Cyclohexyl-2-(9-thia-4,6-diazatricyclo[6.3.0.02,6]undeca-1(8),2,4,10-tetraen-7-yl)ethanol
CID 130361031
2-[4-(difluoromethyl)thiophen-3-yl]-6,7-dihydro-5H-pyrrolo[1,2-a]imidazole
CID 137957151
4-Thiophen-3-yl-1-[3-[3-(trifluoromethyl)phenyl]propyl]imidazole
CID 18755591
(7R)-7-(4,4-difluorocyclohexyl)-9-thia-4,6-diazatricyclo[6.3.0.02,6]undeca-1(8),2,4,10-tetraene
CID 130360269
(1S)-1-(4,4-difluorocyclohexyl)-2-[(7R)-9-thia-4,6-diazatricyclo[6.3.0.02,6]undeca-1(8),2,4,10-tetraen-7-yl]ethanol
CID 130360270
(7S)-7-[2-(1-fluorocyclohexyl)ethyl]-9-thia-4,6-diazatricyclo[6.3.0.02,6]undeca-1(8),2,4,10-tetraene
CID 130360272
(7R)-7-[2-(1-fluorocyclohexyl)ethyl]-9-thia-4,6-diazatricyclo[6.3.0.02,6]undeca-1(8),2,4,10-tetraene
CID 130360275

Frequently Asked Questions

What is the IUPAC name of (7R)-7-[(1S,5R)-6,6-difluoro-3-bicyclo[3.1.0]hexanyl]-9-thia-4,6-diazatricyclo[6.3.0.02,6]undeca-1(8),2,4,10-tetraene?
The IUPAC name of (7R)-7-[(1S,5R)-6,6-difluoro-3-bicyclo[3.1.0]hexanyl]-9-thia-4,6-diazatricyclo[6.3.0.02,6]undeca-1(8),2,4,10-tetraene (CID 130360295) is (7R)-7-[(1S,5R)-6,6-difluoro-3-bicyclo[3.1.0]hexanyl]-9-thia-4,6-diazatricyclo[6.3.0.02,6]undeca-1(8),2,4,10-tetraene.
What is the SMILES notation for (7R)-7-[(1S,5R)-6,6-difluoro-3-bicyclo[3.1.0]hexanyl]-9-thia-4,6-diazatricyclo[6.3.0.02,6]undeca-1(8),2,4,10-tetraene?
The canonical SMILES for (7R)-7-[(1S,5R)-6,6-difluoro-3-bicyclo[3.1.0]hexanyl]-9-thia-4,6-diazatricyclo[6.3.0.02,6]undeca-1(8),2,4,10-tetraene is FC1(F)[C@@H]2CC([C@@H]3c4sccc4-c4cncn43)C[C@@H]21.
What is the InChIKey of (7R)-7-[(1S,5R)-6,6-difluoro-3-bicyclo[3.1.0]hexanyl]-9-thia-4,6-diazatricyclo[6.3.0.02,6]undeca-1(8),2,4,10-tetraene?
The InChIKey is OLURYMOGRHMJRE-ISAUICIHSA-N. The full InChI is InChI=1S/C14H12F2N2S/c15-14(16)9-3-7(4-10(9)14)12-13-8(1-2-19-13)11-5-17-6-18(11)12/h1-2,5-7,9-10,12H,3-4H2/t7?,9-,10+,12-/m1/s1.
What are the key properties of (7R)-7-[(1S,5R)-6,6-difluoro-3-bicyclo[3.1.0]hexanyl]-9-thia-4,6-diazatricyclo[6.3.0.02,6]undeca-1(8),2,4,10-tetraene?
(7R)-7-[(1S,5R)-6,6-difluoro-3-bicyclo[3.1.0]hexanyl]-9-thia-4,6-diazatricyclo[6.3.0.02,6]undeca-1(8),2,4,10-tetraene has a molecular weight of 278.33 g/mol, XLogP of 3.81, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (7R)-7-[(1S,5R)-6,6-difluoro-3-bicyclo[3.1.0]hexanyl]-9-thia-4,6-diazatricyclo[6.3.0.02,6]undeca-1(8),2,4,10-tetraene is sourced from PubChem (CID 130360295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).