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

C17H14ClFN4S — CID 89445333

IUPAC11-chloro-N-[(2-fluorophenyl)methyl]-10,12-dimethyl-7-thia-3,4,9-triazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),4,8,10-pentaen-5-amine
SMILESCc1nc2sc3c(NCc4ccccc4F)n[nH]c3c2c(C)c1Cl
InChIInChI=1S/C17H14ClFN4S/c1-8-12-14-15(24-17(12)21-9(2)13(8)18)16(23-22-14)20-7-10-5-3-4-6-11(10)19/h3-6H,7H2,1-2H3,(H2,20,22,23)
InChIKeyXKZFVCASHINVSH-UHFFFAOYSA-N
MW360.85 g/mol
LogP5.19
Rot. Bonds3

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

11-chloro-N-[(2-fluorophenyl)methyl]-10,12-dimethyl-7-thia-3,4,9-triazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),4,8,10-pentaen-5-amine (PubChem CID 89445333) has the molecular formula C17H14ClFN4S and a molecular weight of 360.85 g/mol. Its IUPAC name is 11-chloro-N-[(2-fluorophenyl)methyl]-10,12-dimethyl-7-thia-3,4,9-triazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),4,8,10-pentaen-5-amine.

Molecular Properties

Compound Name11-chloro-N-[(2-fluorophenyl)methyl]-10,12-dimethyl-7-thia-3,4,9-triazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),4,8,10-pentaen-5-amine
PubChem CID89445333
Molecular FormulaC17H14ClFN4S
Molecular Weight360.85 g/mol
Exact Mass360.06
IUPAC Name11-chloro-N-[(2-fluorophenyl)methyl]-10,12-dimethyl-7-thia-3,4,9-triazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),4,8,10-pentaen-5-amine
SMILESCc1nc2sc3c(NCc4ccccc4F)n[nH]c3c2c(C)c1Cl
InChIInChI=1S/C17H14ClFN4S/c1-8-12-14-15(24-17(12)21-9(2)13(8)18)16(23-22-14)20-7-10-5-3-4-6-11(10)19/h3-6H,7H2,1-2H3,(H2,20,22,23)
InChIKeyXKZFVCASHINVSH-UHFFFAOYSA-N
XLogP5.19
TPSA53.60 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500360.85
LogP ≤ 55.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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

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Frequently Asked Questions

What is the IUPAC name of 11-chloro-N-[(2-fluorophenyl)methyl]-10,12-dimethyl-7-thia-3,4,9-triazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),4,8,10-pentaen-5-amine?
The IUPAC name of 11-chloro-N-[(2-fluorophenyl)methyl]-10,12-dimethyl-7-thia-3,4,9-triazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),4,8,10-pentaen-5-amine (CID 89445333) is 11-chloro-N-[(2-fluorophenyl)methyl]-10,12-dimethyl-7-thia-3,4,9-triazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),4,8,10-pentaen-5-amine.
What is the SMILES notation for 11-chloro-N-[(2-fluorophenyl)methyl]-10,12-dimethyl-7-thia-3,4,9-triazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),4,8,10-pentaen-5-amine?
The canonical SMILES for 11-chloro-N-[(2-fluorophenyl)methyl]-10,12-dimethyl-7-thia-3,4,9-triazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),4,8,10-pentaen-5-amine is Cc1nc2sc3c(NCc4ccccc4F)n[nH]c3c2c(C)c1Cl.
What is the InChIKey of 11-chloro-N-[(2-fluorophenyl)methyl]-10,12-dimethyl-7-thia-3,4,9-triazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),4,8,10-pentaen-5-amine?
The InChIKey is XKZFVCASHINVSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14ClFN4S/c1-8-12-14-15(24-17(12)21-9(2)13(8)18)16(23-22-14)20-7-10-5-3-4-6-11(10)19/h3-6H,7H2,1-2H3,(H2,20,22,23).
What are the key properties of 11-chloro-N-[(2-fluorophenyl)methyl]-10,12-dimethyl-7-thia-3,4,9-triazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),4,8,10-pentaen-5-amine?
11-chloro-N-[(2-fluorophenyl)methyl]-10,12-dimethyl-7-thia-3,4,9-triazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),4,8,10-pentaen-5-amine has a molecular weight of 360.85 g/mol, XLogP of 5.19, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 11-chloro-N-[(2-fluorophenyl)methyl]-10,12-dimethyl-7-thia-3,4,9-triazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),4,8,10-pentaen-5-amine is sourced from PubChem (CID 89445333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).