N-[(3-fluorophenyl)methyl]-N-methyl-10-(morpholin-4-ylmethyl)-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-amine

C22H25FN4OS — CID 2527367

IUPACN-[(3-fluorophenyl)methyl]-N-methyl-10-(morpholin-4-ylmethyl)-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-amine
SMILESCN(Cc1cccc(F)c1)c1nc(CN2CCOCC2)nc2sc3c(c12)CCC3
InChIInChI=1S/C22H25FN4OS/c1-26(13-15-4-2-5-16(23)12-15)21-20-17-6-3-7-18(17)29-22(20)25-19(24-21)14-27-8-10-28-11-9-27/h2,4-5,12H,3,6-11,13-14H2,1H3
InChIKeyAGIMGFAFGROQFB-UHFFFAOYSA-N
MW412.53 g/mol
LogP3.79
Rot. Bonds5

About N-[(3-fluorophenyl)methyl]-N-methyl-10-(morpholin-4-ylmethyl)-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-amine

N-[(3-fluorophenyl)methyl]-N-methyl-10-(morpholin-4-ylmethyl)-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-amine (PubChem CID 2527367) has the molecular formula C22H25FN4OS and a molecular weight of 412.53 g/mol. Its IUPAC name is N-[(3-fluorophenyl)methyl]-N-methyl-10-(morpholin-4-ylmethyl)-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-amine.

Molecular Properties

Compound NameN-[(3-fluorophenyl)methyl]-N-methyl-10-(morpholin-4-ylmethyl)-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-amine
PubChem CID2527367
Molecular FormulaC22H25FN4OS
Molecular Weight412.53 g/mol
Exact Mass412.17
IUPAC NameN-[(3-fluorophenyl)methyl]-N-methyl-10-(morpholin-4-ylmethyl)-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-amine
SMILESCN(Cc1cccc(F)c1)c1nc(CN2CCOCC2)nc2sc3c(c12)CCC3
InChIInChI=1S/C22H25FN4OS/c1-26(13-15-4-2-5-16(23)12-15)21-20-17-6-3-7-18(17)29-22(20)25-19(24-21)14-27-8-10-28-11-9-27/h2,4-5,12H,3,6-11,13-14H2,1H3
InChIKeyAGIMGFAFGROQFB-UHFFFAOYSA-N
XLogP3.79
TPSA41.49 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.53
LogP ≤ 53.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze N-[(3-fluorophenyl)methyl]-N-methyl-10-(morpholin-4-ylmethyl)-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-amine with MolForge

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Related Compounds

N-[(3,4-dimethoxyphenyl)methyl]-N-methyl-2-(morpholin-4-ylmethyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine
CID 46557567
N-methyl-10-(morpholin-4-ylmethyl)-N-(2-phenoxyethyl)-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-amine
CID 9113160
N-(2-chloro-4-fluorophenyl)-2-(morpholin-4-ylmethyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine
CID 2456188
4-[10-(morpholin-4-ylmethyl)-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl]morpholine
CID 2686442
4-[[12-[4-(3-methoxyphenyl)piperazin-1-yl]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-10-yl]methyl]morpholine
CID 4794885
N,5,6-trimethyl-N-[(4-methylphenyl)methyl]-2-(morpholin-4-ylmethyl)thieno[2,3-d]pyrimidin-4-amine
CID 9113875
4-[[12-(3,4-dihydro-1H-isoquinolin-2-yl)-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-10-yl]methyl]morpholine
CID 9196243
N-[(4-methylphenyl)methyl]-10-(morpholin-4-ylmethyl)-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-amine
CID 2685915
4-[[12-(2,5-dimethylphenoxy)-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-10-yl]methyl]morpholine
CID 2396046
[10-(morpholin-4-ylmethyl)-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl]hydrazine
CID 16773878
N,5,6-trimethyl-N-[(2-methylphenyl)methyl]-2-(morpholin-4-ylmethyl)thieno[2,3-d]pyrimidin-4-amine
CID 18079574
4-[[12-(3,5-dimethylphenoxy)-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-10-yl]methyl]morpholine
CID 9282368

Frequently Asked Questions

What is the IUPAC name of N-[(3-fluorophenyl)methyl]-N-methyl-10-(morpholin-4-ylmethyl)-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-amine?
The IUPAC name of N-[(3-fluorophenyl)methyl]-N-methyl-10-(morpholin-4-ylmethyl)-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-amine (CID 2527367) is N-[(3-fluorophenyl)methyl]-N-methyl-10-(morpholin-4-ylmethyl)-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-amine.
What is the SMILES notation for N-[(3-fluorophenyl)methyl]-N-methyl-10-(morpholin-4-ylmethyl)-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-amine?
The canonical SMILES for N-[(3-fluorophenyl)methyl]-N-methyl-10-(morpholin-4-ylmethyl)-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-amine is CN(Cc1cccc(F)c1)c1nc(CN2CCOCC2)nc2sc3c(c12)CCC3.
What is the InChIKey of N-[(3-fluorophenyl)methyl]-N-methyl-10-(morpholin-4-ylmethyl)-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-amine?
The InChIKey is AGIMGFAFGROQFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25FN4OS/c1-26(13-15-4-2-5-16(23)12-15)21-20-17-6-3-7-18(17)29-22(20)25-19(24-21)14-27-8-10-28-11-9-27/h2,4-5,12H,3,6-11,13-14H2,1H3.
What are the key properties of N-[(3-fluorophenyl)methyl]-N-methyl-10-(morpholin-4-ylmethyl)-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-amine?
N-[(3-fluorophenyl)methyl]-N-methyl-10-(morpholin-4-ylmethyl)-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-amine has a molecular weight of 412.53 g/mol, XLogP of 3.79, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-fluorophenyl)methyl]-N-methyl-10-(morpholin-4-ylmethyl)-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-amine is sourced from PubChem (CID 2527367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).