4-(4-fluorophenyl)-N-(3-imidazol-1-ylpropyl)-12-methyl-5-thia-3,7,10,12-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),3,7,10-pentaen-8-amine

C20H18FN7S — CID 58801344

IUPAC4-(4-fluorophenyl)-N-(3-imidazol-1-ylpropyl)-12-methyl-5-thia-3,7,10,12-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),3,7,10-pentaen-8-amine
SMILESCn1cnc2c(NCCCn3ccnc3)nc3sc(-c4ccc(F)cc4)nc3c21
InChIInChI=1S/C20H18FN7S/c1-27-12-24-15-17(27)16-20(29-19(25-16)13-3-5-14(21)6-4-13)26-18(15)23-7-2-9-28-10-8-22-11-28/h3-6,8,10-12H,2,7,9H2,1H3,(H,23,26)
InChIKeyWJOFMUJPSAETKM-UHFFFAOYSA-N
MW407.48 g/mol
LogP4.08
Rot. Bonds6

About 4-(4-fluorophenyl)-N-(3-imidazol-1-ylpropyl)-12-methyl-5-thia-3,7,10,12-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),3,7,10-pentaen-8-amine

4-(4-fluorophenyl)-N-(3-imidazol-1-ylpropyl)-12-methyl-5-thia-3,7,10,12-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),3,7,10-pentaen-8-amine (PubChem CID 58801344) has the molecular formula C20H18FN7S and a molecular weight of 407.48 g/mol. Its IUPAC name is 4-(4-fluorophenyl)-N-(3-imidazol-1-ylpropyl)-12-methyl-5-thia-3,7,10,12-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),3,7,10-pentaen-8-amine.

Molecular Properties

Compound Name4-(4-fluorophenyl)-N-(3-imidazol-1-ylpropyl)-12-methyl-5-thia-3,7,10,12-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),3,7,10-pentaen-8-amine
PubChem CID58801344
Molecular FormulaC20H18FN7S
Molecular Weight407.48 g/mol
Exact Mass407.13
IUPAC Name4-(4-fluorophenyl)-N-(3-imidazol-1-ylpropyl)-12-methyl-5-thia-3,7,10,12-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),3,7,10-pentaen-8-amine
SMILESCn1cnc2c(NCCCn3ccnc3)nc3sc(-c4ccc(F)cc4)nc3c21
InChIInChI=1S/C20H18FN7S/c1-27-12-24-15-17(27)16-20(29-19(25-16)13-3-5-14(21)6-4-13)26-18(15)23-7-2-9-28-10-8-22-11-28/h3-6,8,10-12H,2,7,9H2,1H3,(H,23,26)
InChIKeyWJOFMUJPSAETKM-UHFFFAOYSA-N
XLogP4.08
TPSA73.45 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.48
LogP ≤ 54.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 4-(4-fluorophenyl)-N-(3-imidazol-1-ylpropyl)-12-methyl-5-thia-3,7,10,12-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),3,7,10-pentaen-8-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-(4-fluorophenyl)-N-(3-imidazol-1-ylpropyl)-12-methyl-5-thia-3,7,10,12-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),3,7,10-pentaen-8-amine?
The IUPAC name of 4-(4-fluorophenyl)-N-(3-imidazol-1-ylpropyl)-12-methyl-5-thia-3,7,10,12-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),3,7,10-pentaen-8-amine (CID 58801344) is 4-(4-fluorophenyl)-N-(3-imidazol-1-ylpropyl)-12-methyl-5-thia-3,7,10,12-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),3,7,10-pentaen-8-amine.
What is the SMILES notation for 4-(4-fluorophenyl)-N-(3-imidazol-1-ylpropyl)-12-methyl-5-thia-3,7,10,12-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),3,7,10-pentaen-8-amine?
The canonical SMILES for 4-(4-fluorophenyl)-N-(3-imidazol-1-ylpropyl)-12-methyl-5-thia-3,7,10,12-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),3,7,10-pentaen-8-amine is Cn1cnc2c(NCCCn3ccnc3)nc3sc(-c4ccc(F)cc4)nc3c21.
What is the InChIKey of 4-(4-fluorophenyl)-N-(3-imidazol-1-ylpropyl)-12-methyl-5-thia-3,7,10,12-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),3,7,10-pentaen-8-amine?
The InChIKey is WJOFMUJPSAETKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18FN7S/c1-27-12-24-15-17(27)16-20(29-19(25-16)13-3-5-14(21)6-4-13)26-18(15)23-7-2-9-28-10-8-22-11-28/h3-6,8,10-12H,2,7,9H2,1H3,(H,23,26).
What are the key properties of 4-(4-fluorophenyl)-N-(3-imidazol-1-ylpropyl)-12-methyl-5-thia-3,7,10,12-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),3,7,10-pentaen-8-amine?
4-(4-fluorophenyl)-N-(3-imidazol-1-ylpropyl)-12-methyl-5-thia-3,7,10,12-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),3,7,10-pentaen-8-amine has a molecular weight of 407.48 g/mol, XLogP of 4.08, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-fluorophenyl)-N-(3-imidazol-1-ylpropyl)-12-methyl-5-thia-3,7,10,12-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),3,7,10-pentaen-8-amine is sourced from PubChem (CID 58801344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).