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-amine

C14H10FN5S — CID 21083789

IUPAC4-(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-amine
SMILESCn1cnc2c(N)nc3sc(-c4ccc(F)cc4)nc3c21
InChIInChI=1S/C14H10FN5S/c1-20-6-17-9-11(20)10-14(19-12(9)16)21-13(18-10)7-2-4-8(15)5-3-7/h2-6H,1H3,(H2,16,19)
InChIKeyLPPXJBVZCQFRGB-UHFFFAOYSA-N
MW299.33 g/mol
LogP2.97
Rot. Bonds1

About 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-amine

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-amine (PubChem CID 21083789) has the molecular formula C14H10FN5S and a molecular weight of 299.33 g/mol. Its IUPAC name is 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-amine.

Molecular Properties

Compound Name4-(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-amine
PubChem CID21083789
Molecular FormulaC14H10FN5S
Molecular Weight299.33 g/mol
Exact Mass299.06
IUPAC Name4-(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-amine
SMILESCn1cnc2c(N)nc3sc(-c4ccc(F)cc4)nc3c21
InChIInChI=1S/C14H10FN5S/c1-20-6-17-9-11(20)10-14(19-12(9)16)21-13(18-10)7-2-4-8(15)5-3-7/h2-6H,1H3,(H2,16,19)
InChIKeyLPPXJBVZCQFRGB-UHFFFAOYSA-N
XLogP2.97
TPSA69.62 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.33
LogP ≤ 52.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 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-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 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-amine?
The IUPAC name of 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-amine (CID 21083789) is 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-amine.
What is the SMILES notation for 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-amine?
The canonical SMILES for 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-amine is Cn1cnc2c(N)nc3sc(-c4ccc(F)cc4)nc3c21.
What is the InChIKey of 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-amine?
The InChIKey is LPPXJBVZCQFRGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10FN5S/c1-20-6-17-9-11(20)10-14(19-12(9)16)21-13(18-10)7-2-4-8(15)5-3-7/h2-6H,1H3,(H2,16,19).
What are the key properties of 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-amine?
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-amine has a molecular weight of 299.33 g/mol, XLogP of 2.97, 1 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 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-amine is sourced from PubChem (CID 21083789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).