6-[(3S)-3-fluoropyrrolidin-1-yl]-11,13-dimethyl-8-thia-3,5,10,12-tetrazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaene

C14H14FN5S — CID 138676950

IUPAC6-[(3S)-3-fluoropyrrolidin-1-yl]-11,13-dimethyl-8-thia-3,5,10,12-tetrazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaene
SMILESCc1nc(C)c2c(n1)sc1c(N3CC[C@H](F)C3)ncnc12
InChIInChI=1S/C14H14FN5S/c1-7-10-11-12(21-14(10)19-8(2)18-7)13(17-6-16-11)20-4-3-9(15)5-20/h6,9H,3-5H2,1-2H3/t9-/m0/s1
InChIKeyGJOQFGHOWDDKSJ-VIFPVBQESA-N
MW303.37 g/mol
LogP2.80
Rot. Bonds1

About 6-[(3S)-3-fluoropyrrolidin-1-yl]-11,13-dimethyl-8-thia-3,5,10,12-tetrazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaene

6-[(3S)-3-fluoropyrrolidin-1-yl]-11,13-dimethyl-8-thia-3,5,10,12-tetrazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaene (PubChem CID 138676950) has the molecular formula C14H14FN5S and a molecular weight of 303.37 g/mol. Its IUPAC name is 6-[(3S)-3-fluoropyrrolidin-1-yl]-11,13-dimethyl-8-thia-3,5,10,12-tetrazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaene.

Molecular Properties

Compound Name6-[(3S)-3-fluoropyrrolidin-1-yl]-11,13-dimethyl-8-thia-3,5,10,12-tetrazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaene
PubChem CID138676950
Molecular FormulaC14H14FN5S
Molecular Weight303.37 g/mol
Exact Mass303.10
IUPAC Name6-[(3S)-3-fluoropyrrolidin-1-yl]-11,13-dimethyl-8-thia-3,5,10,12-tetrazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaene
SMILESCc1nc(C)c2c(n1)sc1c(N3CC[C@H](F)C3)ncnc12
InChIInChI=1S/C14H14FN5S/c1-7-10-11-12(21-14(10)19-8(2)18-7)13(17-6-16-11)20-4-3-9(15)5-20/h6,9H,3-5H2,1-2H3/t9-/m0/s1
InChIKeyGJOQFGHOWDDKSJ-VIFPVBQESA-N
XLogP2.80
TPSA54.80 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.37
LogP ≤ 52.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 6-[(3S)-3-fluoropyrrolidin-1-yl]-11,13-dimethyl-8-thia-3,5,10,12-tetrazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaene with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

11,13-dimethyl-6-pyrrolidin-1-yl-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene
CID 110433811
12,13-dimethyl-6-[3-[[2-(trifluoromethyl)-4-pyridinyl]oxy]pyrrolidin-1-yl]-8-thia-3,5,10,11-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene
CID 145425205
12-(difluoromethyl)-13-methyl-6-[(3S)-3-(2-methylphenoxy)pyrrolidin-1-yl]-8-thia-3,5,10,11-tetrazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaene
CID 138682973
12-(difluoromethyl)-13-methyl-6-[3-(2-methylphenoxy)pyrrolidin-1-yl]-8-thia-3,5,10,11-tetrazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaene
CID 152629246
4-[4-[(3S)-3-fluoropyrrolidin-1-yl]-6-methylpyrimidin-5-yl]-3-methylphenol
CID 130459327
8,13-di(piperidin-1-yl)-11-thia-9,14,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1,7,9,12,14,16-hexaene
CID 3762335
1-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)pyrrolidin-3-amine
CID 62067433
4,4,8-trimethyl-13-[(2R)-2-methylpiperidin-1-yl]-5-oxa-11-thia-9,14,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1,7,9,12(17),13,15-hexaene
CID 2031726
4,4,8-trimethyl-13-(2-methylpiperidin-1-yl)-5-oxa-11-thia-9,14,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1,7,9,12(17),13,15-hexaene
CID 4304197
4-(3-fluoropyrrolidin-1-yl)-7-(1-methylpyrazol-4-yl)quinazoline
CID 176978877
[1-(7-methylthieno[3,2-d]pyrimidin-4-yl)pyrrolidin-3-yl]-pyrrolidin-1-ylmethanone
CID 166602843
1-(6-methylthieno[2,3-d]pyrimidin-4-yl)piperidin-4-amine
CID 63616717

Frequently Asked Questions

What is the IUPAC name of 6-[(3S)-3-fluoropyrrolidin-1-yl]-11,13-dimethyl-8-thia-3,5,10,12-tetrazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaene?
The IUPAC name of 6-[(3S)-3-fluoropyrrolidin-1-yl]-11,13-dimethyl-8-thia-3,5,10,12-tetrazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaene (CID 138676950) is 6-[(3S)-3-fluoropyrrolidin-1-yl]-11,13-dimethyl-8-thia-3,5,10,12-tetrazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaene.
What is the SMILES notation for 6-[(3S)-3-fluoropyrrolidin-1-yl]-11,13-dimethyl-8-thia-3,5,10,12-tetrazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaene?
The canonical SMILES for 6-[(3S)-3-fluoropyrrolidin-1-yl]-11,13-dimethyl-8-thia-3,5,10,12-tetrazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaene is Cc1nc(C)c2c(n1)sc1c(N3CC[C@H](F)C3)ncnc12.
What is the InChIKey of 6-[(3S)-3-fluoropyrrolidin-1-yl]-11,13-dimethyl-8-thia-3,5,10,12-tetrazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaene?
The InChIKey is GJOQFGHOWDDKSJ-VIFPVBQESA-N. The full InChI is InChI=1S/C14H14FN5S/c1-7-10-11-12(21-14(10)19-8(2)18-7)13(17-6-16-11)20-4-3-9(15)5-20/h6,9H,3-5H2,1-2H3/t9-/m0/s1.
What are the key properties of 6-[(3S)-3-fluoropyrrolidin-1-yl]-11,13-dimethyl-8-thia-3,5,10,12-tetrazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaene?
6-[(3S)-3-fluoropyrrolidin-1-yl]-11,13-dimethyl-8-thia-3,5,10,12-tetrazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaene has a molecular weight of 303.37 g/mol, XLogP of 2.80, 1 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(3S)-3-fluoropyrrolidin-1-yl]-11,13-dimethyl-8-thia-3,5,10,12-tetrazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaene is sourced from PubChem (CID 138676950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).