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

C15H12FN5S — CID 21083790

IUPAC4-(4-fluorophenyl)-N,12-dimethyl-5-thia-3,7,10,12-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),3,7,10-pentaen-8-amine
SMILESCNc1nc2sc(-c3ccc(F)cc3)nc2c2c1ncn2C
InChIInChI=1S/C15H12FN5S/c1-17-13-10-12(21(2)7-18-10)11-15(20-13)22-14(19-11)8-3-5-9(16)6-4-8/h3-7H,1-2H3,(H,17,20)
InChIKeyMCWGUGKKHNUTER-UHFFFAOYSA-N
MW313.36 g/mol
LogP3.43
Rot. Bonds2

About 4-(4-fluorophenyl)-N,12-dimethyl-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,12-dimethyl-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 21083790) has the molecular formula C15H12FN5S and a molecular weight of 313.36 g/mol. Its IUPAC name is 4-(4-fluorophenyl)-N,12-dimethyl-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,12-dimethyl-5-thia-3,7,10,12-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),3,7,10-pentaen-8-amine
PubChem CID21083790
Molecular FormulaC15H12FN5S
Molecular Weight313.36 g/mol
Exact Mass313.08
IUPAC Name4-(4-fluorophenyl)-N,12-dimethyl-5-thia-3,7,10,12-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),3,7,10-pentaen-8-amine
SMILESCNc1nc2sc(-c3ccc(F)cc3)nc2c2c1ncn2C
InChIInChI=1S/C15H12FN5S/c1-17-13-10-12(21(2)7-18-10)11-15(20-13)22-14(19-11)8-3-5-9(16)6-4-8/h3-7H,1-2H3,(H,17,20)
InChIKeyMCWGUGKKHNUTER-UHFFFAOYSA-N
XLogP3.43
TPSA55.63 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.36
LogP ≤ 53.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 4-(4-fluorophenyl)-N,12-dimethyl-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,12-dimethyl-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,12-dimethyl-5-thia-3,7,10,12-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),3,7,10-pentaen-8-amine (CID 21083790) is 4-(4-fluorophenyl)-N,12-dimethyl-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,12-dimethyl-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,12-dimethyl-5-thia-3,7,10,12-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),3,7,10-pentaen-8-amine is CNc1nc2sc(-c3ccc(F)cc3)nc2c2c1ncn2C.
What is the InChIKey of 4-(4-fluorophenyl)-N,12-dimethyl-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 MCWGUGKKHNUTER-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12FN5S/c1-17-13-10-12(21(2)7-18-10)11-15(20-13)22-14(19-11)8-3-5-9(16)6-4-8/h3-7H,1-2H3,(H,17,20).
What are the key properties of 4-(4-fluorophenyl)-N,12-dimethyl-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,12-dimethyl-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 313.36 g/mol, XLogP of 3.43, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-fluorophenyl)-N,12-dimethyl-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 21083790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).