4-[[12-(3-fluorophenoxy)-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-10-yl]methyl]morpholin-4-ium

C20H21FN3O2S+ — CID 2686501

IUPAC4-[[12-(3-fluorophenoxy)-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-10-yl]methyl]morpholin-4-ium
SMILESFc1cccc(Oc2nc(C[NH+]3CCOCC3)nc3sc4c(c23)CCC4)c1
InChIInChI=1S/C20H20FN3O2S/c21-13-3-1-4-14(11-13)26-19-18-15-5-2-6-16(15)27-20(18)23-17(22-19)12-24-7-9-25-10-8-24/h1,3-4,11H,2,5-10,12H2/p+1
InChIKeyGBXFTTGJHGMEKK-UHFFFAOYSA-O
MW386.47 g/mol
LogP2.53
Rot. Bonds4

About 4-[[12-(3-fluorophenoxy)-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-10-yl]methyl]morpholin-4-ium

4-[[12-(3-fluorophenoxy)-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-10-yl]methyl]morpholin-4-ium (PubChem CID 2686501) has the molecular formula C20H21FN3O2S+ and a molecular weight of 386.47 g/mol. Its IUPAC name is 4-[[12-(3-fluorophenoxy)-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-10-yl]methyl]morpholin-4-ium.

Molecular Properties

Compound Name4-[[12-(3-fluorophenoxy)-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-10-yl]methyl]morpholin-4-ium
PubChem CID2686501
Molecular FormulaC20H21FN3O2S+
Molecular Weight386.47 g/mol
Exact Mass386.13
IUPAC Name4-[[12-(3-fluorophenoxy)-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-10-yl]methyl]morpholin-4-ium
SMILESFc1cccc(Oc2nc(C[NH+]3CCOCC3)nc3sc4c(c23)CCC4)c1
InChIInChI=1S/C20H20FN3O2S/c21-13-3-1-4-14(11-13)26-19-18-15-5-2-6-16(15)27-20(18)23-17(22-19)12-24-7-9-25-10-8-24/h1,3-4,11H,2,5-10,12H2/p+1
InChIKeyGBXFTTGJHGMEKK-UHFFFAOYSA-O
XLogP2.53
TPSA48.68 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.47
LogP ≤ 52.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 4-[[12-(3-fluorophenoxy)-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-10-yl]methyl]morpholin-4-ium with MolForge

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Related Compounds

4-[[12-(3,4-difluorophenoxy)-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-10-yl]methyl]morpholin-4-ium
CID 9195985
4-[[12-(2,4-dimethylphenoxy)-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-10-yl]methyl]morpholin-4-ium
CID 9195811
4-[[12-[4-(2-methoxyethyl)phenoxy]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-10-yl]methyl]morpholin-4-ium
CID 9112348
4-[[12-(2-chloro-5-methylphenoxy)-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-10-yl]methyl]morpholin-4-ium
CID 2685983
4-methyl-7-[[2-(morpholin-4-ium-4-ylmethyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]oxy]chromen-2-one
CID 2686659
4-[[5,6-dimethyl-4-(3-methylphenoxy)thieno[2,3-d]pyrimidin-2-yl]methyl]morpholin-4-ium
CID 9213192
4-(3-fluorophenoxy)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine
CID 9279445
12-(4-nitrophenoxy)-10-(piperidin-1-ium-1-ylmethyl)-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraene
CID 2161266
4-[[12-(4-chloro-3-methylphenoxy)-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-10-yl]methyl]morpholine
CID 2686794
4-[[(7R)-4-dibenzofuran-2-yloxy-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]methyl]morpholin-4-ium
CID 2442353
4-[[(7R)-4-(2,5-dimethylphenoxy)-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]methyl]morpholin-4-ium
CID 2686647
N-(4-methoxyphenyl)-2-(morpholin-4-ium-4-ylmethyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine
CID 2460468

Frequently Asked Questions

What is the IUPAC name of 4-[[12-(3-fluorophenoxy)-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-10-yl]methyl]morpholin-4-ium?
The IUPAC name of 4-[[12-(3-fluorophenoxy)-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-10-yl]methyl]morpholin-4-ium (CID 2686501) is 4-[[12-(3-fluorophenoxy)-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-10-yl]methyl]morpholin-4-ium.
What is the SMILES notation for 4-[[12-(3-fluorophenoxy)-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-10-yl]methyl]morpholin-4-ium?
The canonical SMILES for 4-[[12-(3-fluorophenoxy)-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-10-yl]methyl]morpholin-4-ium is Fc1cccc(Oc2nc(C[NH+]3CCOCC3)nc3sc4c(c23)CCC4)c1.
What is the InChIKey of 4-[[12-(3-fluorophenoxy)-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-10-yl]methyl]morpholin-4-ium?
The InChIKey is GBXFTTGJHGMEKK-UHFFFAOYSA-O. The full InChI is InChI=1S/C20H20FN3O2S/c21-13-3-1-4-14(11-13)26-19-18-15-5-2-6-16(15)27-20(18)23-17(22-19)12-24-7-9-25-10-8-24/h1,3-4,11H,2,5-10,12H2/p+1.
What are the key properties of 4-[[12-(3-fluorophenoxy)-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-10-yl]methyl]morpholin-4-ium?
4-[[12-(3-fluorophenoxy)-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-10-yl]methyl]morpholin-4-ium has a molecular weight of 386.47 g/mol, XLogP of 2.53, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[12-(3-fluorophenoxy)-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-10-yl]methyl]morpholin-4-ium is sourced from PubChem (CID 2686501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).