(7S)-7-[2-(4-fluorooxan-4-yl)ethyl]-9-thia-4,6-diazatricyclo[6.3.0.02,6]undeca-1(8),2,4,10-tetraene

C15H17FN2OS — CID 130360636

IUPAC(7S)-7-[2-(4-fluorooxan-4-yl)ethyl]-9-thia-4,6-diazatricyclo[6.3.0.02,6]undeca-1(8),2,4,10-tetraene
SMILESFC1(CC[C@H]2c3sccc3-c3cncn32)CCOCC1
InChIInChI=1S/C15H17FN2OS/c16-15(4-6-19-7-5-15)3-1-12-14-11(2-8-20-14)13-9-17-10-18(12)13/h2,8-10,12H,1,3-7H2/t12-/m0/s1
InChIKeyDNMPHRGNJRPKME-LBPRGKRZSA-N
MW292.38 g/mol
LogP3.81
Rot. Bonds3

About (7S)-7-[2-(4-fluorooxan-4-yl)ethyl]-9-thia-4,6-diazatricyclo[6.3.0.02,6]undeca-1(8),2,4,10-tetraene

(7S)-7-[2-(4-fluorooxan-4-yl)ethyl]-9-thia-4,6-diazatricyclo[6.3.0.02,6]undeca-1(8),2,4,10-tetraene (PubChem CID 130360636) has the molecular formula C15H17FN2OS and a molecular weight of 292.38 g/mol. Its IUPAC name is (7S)-7-[2-(4-fluorooxan-4-yl)ethyl]-9-thia-4,6-diazatricyclo[6.3.0.02,6]undeca-1(8),2,4,10-tetraene.

Molecular Properties

Compound Name(7S)-7-[2-(4-fluorooxan-4-yl)ethyl]-9-thia-4,6-diazatricyclo[6.3.0.02,6]undeca-1(8),2,4,10-tetraene
PubChem CID130360636
Molecular FormulaC15H17FN2OS
Molecular Weight292.38 g/mol
Exact Mass292.10
IUPAC Name(7S)-7-[2-(4-fluorooxan-4-yl)ethyl]-9-thia-4,6-diazatricyclo[6.3.0.02,6]undeca-1(8),2,4,10-tetraene
SMILESFC1(CC[C@H]2c3sccc3-c3cncn32)CCOCC1
InChIInChI=1S/C15H17FN2OS/c16-15(4-6-19-7-5-15)3-1-12-14-11(2-8-20-14)13-9-17-10-18(12)13/h2,8-10,12H,1,3-7H2/t12-/m0/s1
InChIKeyDNMPHRGNJRPKME-LBPRGKRZSA-N
XLogP3.81
TPSA27.05 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.38
LogP ≤ 53.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze (7S)-7-[2-(4-fluorooxan-4-yl)ethyl]-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

(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
7-[2-(4,4-difluorocyclohexyl)ethyl]-9-thia-4,6-diazatricyclo[6.3.0.02,6]undeca-1(8),2,4,10-tetraene
CID 130360738
(7R)-7-[2-(1-fluorocyclohexyl)ethyl]-9-thia-4,6-diazatricyclo[6.3.0.02,6]undeca-1(8),2,4,10-tetraene;(7R)-7-[(1R,3S)-3-methylcyclohexyl]-9-thia-4,6-diazatricyclo[6.3.0.02,6]undeca-1(8),2,4,10-tetraene;(7S)-7-[(1S,3R)-3-methylcyclohexyl]-9-thia-4,6-diazatricyclo[6.3.0.02,6]undeca-1(8),2,4,10-tetraene;(7S)-7-[(1S,3S)-3-methylcyclohexyl]-9-thia-4,6-diazatricyclo[6.3.0.02,6]undeca-1(8),2,4,10-tetraene;(7R)-7-[(3R)-3-methylcyclohexyl]-9-thia-4,6-diazatricyclo[6.3.0.02,6]undeca-1(8),2,4,10-tetraene;(7S)-7-[(3R)-3-methylcyclohexyl]-9-thia-4,6-diazatricyclo[6.3.0.02,6]undeca-1(8),2,4,10-tetraene;(7R)-7-[(3S)-3-methylcyclohexyl]-9-thia-4,6-diazatricyclo[6.3.0.02,6]undeca-1(8),2,4,10-tetraene;(7S)-7-[(3S)-3-methylcyclohexyl]-9-thia-4,6-diazatricyclo[6.3.0.02,6]undeca-1(8),2,4,10-tetraene
CID 161258127
(7S)-7-(cyclohexyloxymethyl)-9-thia-4,6-diazatricyclo[6.3.0.02,6]undeca-1(8),2,4,10-tetraene
CID 130360476
4-fluoro-4-[2-(5H-imidazo[5,1-a]isoindol-5-yl)ethyl]cyclohexan-1-one
CID 118917009
(7R)-7-(3,3-difluorocyclohexyl)-9-thia-4,6-diazatricyclo[6.3.0.02,6]undeca-1(8),2,4,10-tetraene
CID 130360306
7-[(1S)-3,3-difluorocyclohexyl]-9-thia-4,6-diazatricyclo[6.3.0.02,6]undeca-1(8),2,4,10-tetraene
CID 130360317
4-fluoro-4-[2-(4,6,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),2,4,9,11-pentaen-7-yl)ethyl]cyclohexan-1-ol
CID 161136333
7-(2,2-dimethyloxan-4-yl)-9-thia-4,6-diazatricyclo[6.3.0.02,6]undeca-1(8),2,4,10-tetraene
CID 130360331
[4-fluoro-4-[2-(6-fluoro-5H-imidazo[5,1-a]isoindol-5-yl)ethyl]cyclohexyl]methanol
CID 118916947
7-[2-(1-fluorocyclohexyl)ethyl]-12-methyl-4,6,9-triazatricyclo[6.4.0.02,6]dodeca-1(12),2,4,8,10-pentaene
CID 142610979
(7S)-7-(4-methylcyclohexyl)-9-thia-4,6-diazatricyclo[6.3.0.02,6]undeca-1(8),2,4,10-tetraene
CID 161321175

Frequently Asked Questions

What is the IUPAC name of (7S)-7-[2-(4-fluorooxan-4-yl)ethyl]-9-thia-4,6-diazatricyclo[6.3.0.02,6]undeca-1(8),2,4,10-tetraene?
The IUPAC name of (7S)-7-[2-(4-fluorooxan-4-yl)ethyl]-9-thia-4,6-diazatricyclo[6.3.0.02,6]undeca-1(8),2,4,10-tetraene (CID 130360636) is (7S)-7-[2-(4-fluorooxan-4-yl)ethyl]-9-thia-4,6-diazatricyclo[6.3.0.02,6]undeca-1(8),2,4,10-tetraene.
What is the SMILES notation for (7S)-7-[2-(4-fluorooxan-4-yl)ethyl]-9-thia-4,6-diazatricyclo[6.3.0.02,6]undeca-1(8),2,4,10-tetraene?
The canonical SMILES for (7S)-7-[2-(4-fluorooxan-4-yl)ethyl]-9-thia-4,6-diazatricyclo[6.3.0.02,6]undeca-1(8),2,4,10-tetraene is FC1(CC[C@H]2c3sccc3-c3cncn32)CCOCC1.
What is the InChIKey of (7S)-7-[2-(4-fluorooxan-4-yl)ethyl]-9-thia-4,6-diazatricyclo[6.3.0.02,6]undeca-1(8),2,4,10-tetraene?
The InChIKey is DNMPHRGNJRPKME-LBPRGKRZSA-N. The full InChI is InChI=1S/C15H17FN2OS/c16-15(4-6-19-7-5-15)3-1-12-14-11(2-8-20-14)13-9-17-10-18(12)13/h2,8-10,12H,1,3-7H2/t12-/m0/s1.
What are the key properties of (7S)-7-[2-(4-fluorooxan-4-yl)ethyl]-9-thia-4,6-diazatricyclo[6.3.0.02,6]undeca-1(8),2,4,10-tetraene?
(7S)-7-[2-(4-fluorooxan-4-yl)ethyl]-9-thia-4,6-diazatricyclo[6.3.0.02,6]undeca-1(8),2,4,10-tetraene has a molecular weight of 292.38 g/mol, XLogP of 3.81, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (7S)-7-[2-(4-fluorooxan-4-yl)ethyl]-9-thia-4,6-diazatricyclo[6.3.0.02,6]undeca-1(8),2,4,10-tetraene is sourced from PubChem (CID 130360636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).