2-[2-[[4-(4-fluorophenyl)-12-methyl-5-thia-3,7,10,12-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),3,7,10-pentaen-8-yl]amino]ethylamino]ethanol

C18H19FN6OS — CID 25263293

IUPAC2-[2-[[4-(4-fluorophenyl)-12-methyl-5-thia-3,7,10,12-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),3,7,10-pentaen-8-yl]amino]ethylamino]ethanol
SMILESCn1cnc2c(NCCNCCO)nc3sc(-c4ccc(F)cc4)nc3c21
InChIInChI=1S/C18H19FN6OS/c1-25-10-22-13-15(25)14-18(24-16(13)21-7-6-20-8-9-26)27-17(23-14)11-2-4-12(19)5-3-11/h2-5,10,20,26H,6-9H2,1H3,(H,21,24)
InChIKeyKMSKRTSNTUEYNV-UHFFFAOYSA-N
MW386.46 g/mol
LogP2.38
Rot. Bonds7

About 2-[2-[[4-(4-fluorophenyl)-12-methyl-5-thia-3,7,10,12-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),3,7,10-pentaen-8-yl]amino]ethylamino]ethanol

2-[2-[[4-(4-fluorophenyl)-12-methyl-5-thia-3,7,10,12-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),3,7,10-pentaen-8-yl]amino]ethylamino]ethanol (PubChem CID 25263293) has the molecular formula C18H19FN6OS and a molecular weight of 386.46 g/mol. Its IUPAC name is 2-[2-[[4-(4-fluorophenyl)-12-methyl-5-thia-3,7,10,12-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),3,7,10-pentaen-8-yl]amino]ethylamino]ethanol.

Molecular Properties

Compound Name2-[2-[[4-(4-fluorophenyl)-12-methyl-5-thia-3,7,10,12-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),3,7,10-pentaen-8-yl]amino]ethylamino]ethanol
PubChem CID25263293
Molecular FormulaC18H19FN6OS
Molecular Weight386.46 g/mol
Exact Mass386.13
IUPAC Name2-[2-[[4-(4-fluorophenyl)-12-methyl-5-thia-3,7,10,12-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),3,7,10-pentaen-8-yl]amino]ethylamino]ethanol
SMILESCn1cnc2c(NCCNCCO)nc3sc(-c4ccc(F)cc4)nc3c21
InChIInChI=1S/C18H19FN6OS/c1-25-10-22-13-15(25)14-18(24-16(13)21-7-6-20-8-9-26)27-17(23-14)11-2-4-12(19)5-3-11/h2-5,10,20,26H,6-9H2,1H3,(H,21,24)
InChIKeyKMSKRTSNTUEYNV-UHFFFAOYSA-N
XLogP2.38
TPSA87.89 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.46
LogP ≤ 52.38
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 2-[2-[[4-(4-fluorophenyl)-12-methyl-5-thia-3,7,10,12-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),3,7,10-pentaen-8-yl]amino]ethylamino]ethanol with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[[4-(4-fluorophenyl)-12-methyl-5-thia-3,7,10,12-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),3,7,10-pentaen-8-yl]amino]ethylamino]ethanol?
The IUPAC name of 2-[2-[[4-(4-fluorophenyl)-12-methyl-5-thia-3,7,10,12-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),3,7,10-pentaen-8-yl]amino]ethylamino]ethanol (CID 25263293) is 2-[2-[[4-(4-fluorophenyl)-12-methyl-5-thia-3,7,10,12-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),3,7,10-pentaen-8-yl]amino]ethylamino]ethanol.
What is the SMILES notation for 2-[2-[[4-(4-fluorophenyl)-12-methyl-5-thia-3,7,10,12-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),3,7,10-pentaen-8-yl]amino]ethylamino]ethanol?
The canonical SMILES for 2-[2-[[4-(4-fluorophenyl)-12-methyl-5-thia-3,7,10,12-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),3,7,10-pentaen-8-yl]amino]ethylamino]ethanol is Cn1cnc2c(NCCNCCO)nc3sc(-c4ccc(F)cc4)nc3c21.
What is the InChIKey of 2-[2-[[4-(4-fluorophenyl)-12-methyl-5-thia-3,7,10,12-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),3,7,10-pentaen-8-yl]amino]ethylamino]ethanol?
The InChIKey is KMSKRTSNTUEYNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19FN6OS/c1-25-10-22-13-15(25)14-18(24-16(13)21-7-6-20-8-9-26)27-17(23-14)11-2-4-12(19)5-3-11/h2-5,10,20,26H,6-9H2,1H3,(H,21,24).
What are the key properties of 2-[2-[[4-(4-fluorophenyl)-12-methyl-5-thia-3,7,10,12-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),3,7,10-pentaen-8-yl]amino]ethylamino]ethanol?
2-[2-[[4-(4-fluorophenyl)-12-methyl-5-thia-3,7,10,12-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),3,7,10-pentaen-8-yl]amino]ethylamino]ethanol has a molecular weight of 386.46 g/mol, XLogP of 2.38, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[[4-(4-fluorophenyl)-12-methyl-5-thia-3,7,10,12-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),3,7,10-pentaen-8-yl]amino]ethylamino]ethanol is sourced from PubChem (CID 25263293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).