N-[(4-fluorophenyl)methyl]-10,12-dimethyl-7-thia-3,4,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaen-5-amine

C17H15FN4S — CID 89445225

IUPACN-[(4-fluorophenyl)methyl]-10,12-dimethyl-7-thia-3,4,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaen-5-amine
SMILESCc1cc(C)c2c(n1)sc1c(NCc3ccc(F)cc3)n[nH]c12
InChIInChI=1S/C17H15FN4S/c1-9-7-10(2)20-17-13(9)14-15(23-17)16(22-21-14)19-8-11-3-5-12(18)6-4-11/h3-7H,8H2,1-2H3,(H2,19,21,22)
InChIKeyWQPKTEURTODEER-UHFFFAOYSA-N
MW326.40 g/mol
LogP4.54
Rot. Bonds3

About N-[(4-fluorophenyl)methyl]-10,12-dimethyl-7-thia-3,4,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaen-5-amine

N-[(4-fluorophenyl)methyl]-10,12-dimethyl-7-thia-3,4,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaen-5-amine (PubChem CID 89445225) has the molecular formula C17H15FN4S and a molecular weight of 326.40 g/mol. Its IUPAC name is N-[(4-fluorophenyl)methyl]-10,12-dimethyl-7-thia-3,4,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaen-5-amine.

Molecular Properties

Compound NameN-[(4-fluorophenyl)methyl]-10,12-dimethyl-7-thia-3,4,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaen-5-amine
PubChem CID89445225
Molecular FormulaC17H15FN4S
Molecular Weight326.40 g/mol
Exact Mass326.10
IUPAC NameN-[(4-fluorophenyl)methyl]-10,12-dimethyl-7-thia-3,4,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaen-5-amine
SMILESCc1cc(C)c2c(n1)sc1c(NCc3ccc(F)cc3)n[nH]c12
InChIInChI=1S/C17H15FN4S/c1-9-7-10(2)20-17-13(9)14-15(23-17)16(22-21-14)19-8-11-3-5-12(18)6-4-11/h3-7H,8H2,1-2H3,(H2,19,21,22)
InChIKeyWQPKTEURTODEER-UHFFFAOYSA-N
XLogP4.54
TPSA53.60 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.40
LogP ≤ 54.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze N-[(4-fluorophenyl)methyl]-10,12-dimethyl-7-thia-3,4,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaen-5-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[(4-fluorophenyl)methyl]-10,12-dimethyl-7-thia-3,4,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaen-5-amine?
The IUPAC name of N-[(4-fluorophenyl)methyl]-10,12-dimethyl-7-thia-3,4,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaen-5-amine (CID 89445225) is N-[(4-fluorophenyl)methyl]-10,12-dimethyl-7-thia-3,4,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaen-5-amine.
What is the SMILES notation for N-[(4-fluorophenyl)methyl]-10,12-dimethyl-7-thia-3,4,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaen-5-amine?
The canonical SMILES for N-[(4-fluorophenyl)methyl]-10,12-dimethyl-7-thia-3,4,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaen-5-amine is Cc1cc(C)c2c(n1)sc1c(NCc3ccc(F)cc3)n[nH]c12.
What is the InChIKey of N-[(4-fluorophenyl)methyl]-10,12-dimethyl-7-thia-3,4,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaen-5-amine?
The InChIKey is WQPKTEURTODEER-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15FN4S/c1-9-7-10(2)20-17-13(9)14-15(23-17)16(22-21-14)19-8-11-3-5-12(18)6-4-11/h3-7H,8H2,1-2H3,(H2,19,21,22).
What are the key properties of N-[(4-fluorophenyl)methyl]-10,12-dimethyl-7-thia-3,4,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaen-5-amine?
N-[(4-fluorophenyl)methyl]-10,12-dimethyl-7-thia-3,4,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaen-5-amine has a molecular weight of 326.40 g/mol, XLogP of 4.54, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-fluorophenyl)methyl]-10,12-dimethyl-7-thia-3,4,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaen-5-amine is sourced from PubChem (CID 89445225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).