N-ethyl-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

C16H14FN5S — CID 21083906

IUPACN-ethyl-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
SMILESCCNc1nc2sc(-c3ccc(F)cc3)nc2c2c1ncn2C
InChIInChI=1S/C16H14FN5S/c1-3-18-14-11-13(22(2)8-19-11)12-16(21-14)23-15(20-12)9-4-6-10(17)7-5-9/h4-8H,3H2,1-2H3,(H,18,21)
InChIKeyBNNHUJVLSQMBPR-UHFFFAOYSA-N
MW327.39 g/mol
LogP3.82
Rot. Bonds3

About N-ethyl-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

N-ethyl-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 21083906) has the molecular formula C16H14FN5S and a molecular weight of 327.39 g/mol. Its IUPAC name is N-ethyl-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 NameN-ethyl-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 CID21083906
Molecular FormulaC16H14FN5S
Molecular Weight327.39 g/mol
Exact Mass327.10
IUPAC NameN-ethyl-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
SMILESCCNc1nc2sc(-c3ccc(F)cc3)nc2c2c1ncn2C
InChIInChI=1S/C16H14FN5S/c1-3-18-14-11-13(22(2)8-19-11)12-16(21-14)23-15(20-12)9-4-6-10(17)7-5-9/h4-8H,3H2,1-2H3,(H,18,21)
InChIKeyBNNHUJVLSQMBPR-UHFFFAOYSA-N
XLogP3.82
TPSA55.63 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.39
LogP ≤ 53.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze N-ethyl-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 N-ethyl-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 N-ethyl-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 21083906) is N-ethyl-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 N-ethyl-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 N-ethyl-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 CCNc1nc2sc(-c3ccc(F)cc3)nc2c2c1ncn2C.
What is the InChIKey of N-ethyl-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 BNNHUJVLSQMBPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14FN5S/c1-3-18-14-11-13(22(2)8-19-11)12-16(21-14)23-15(20-12)9-4-6-10(17)7-5-9/h4-8H,3H2,1-2H3,(H,18,21).
What are the key properties of N-ethyl-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?
N-ethyl-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 327.39 g/mol, XLogP of 3.82, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-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 21083906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).