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

C18H18FN5S — CID 89452691

IUPACN-[(5-amino-2-fluorophenyl)methyl]-3,10,12-trimethyl-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(NCc3cc(N)ccc3F)nn(C)c12
InChIInChI=1S/C18H18FN5S/c1-9-6-10(2)22-18-14(9)15-16(25-18)17(23-24(15)3)21-8-11-7-12(20)4-5-13(11)19/h4-7H,8,20H2,1-3H3,(H,21,23)
InChIKeyLSKXXRINDYHTNW-UHFFFAOYSA-N
MW355.44 g/mol
LogP4.13
Rot. Bonds3

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

N-[(5-amino-2-fluorophenyl)methyl]-3,10,12-trimethyl-7-thia-3,4,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaen-5-amine (PubChem CID 89452691) has the molecular formula C18H18FN5S and a molecular weight of 355.44 g/mol. Its IUPAC name is N-[(5-amino-2-fluorophenyl)methyl]-3,10,12-trimethyl-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-[(5-amino-2-fluorophenyl)methyl]-3,10,12-trimethyl-7-thia-3,4,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaen-5-amine
PubChem CID89452691
Molecular FormulaC18H18FN5S
Molecular Weight355.44 g/mol
Exact Mass355.13
IUPAC NameN-[(5-amino-2-fluorophenyl)methyl]-3,10,12-trimethyl-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(NCc3cc(N)ccc3F)nn(C)c12
InChIInChI=1S/C18H18FN5S/c1-9-6-10(2)22-18-14(9)15-16(25-18)17(23-24(15)3)21-8-11-7-12(20)4-5-13(11)19/h4-7H,8,20H2,1-3H3,(H,21,23)
InChIKeyLSKXXRINDYHTNW-UHFFFAOYSA-N
XLogP4.13
TPSA68.76 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.44
LogP ≤ 54.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[(5-amino-2-fluorophenyl)methyl]-3,10,12-trimethyl-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-[(5-amino-2-fluorophenyl)methyl]-3,10,12-trimethyl-7-thia-3,4,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaen-5-amine (CID 89452691) is N-[(5-amino-2-fluorophenyl)methyl]-3,10,12-trimethyl-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-[(5-amino-2-fluorophenyl)methyl]-3,10,12-trimethyl-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-[(5-amino-2-fluorophenyl)methyl]-3,10,12-trimethyl-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(NCc3cc(N)ccc3F)nn(C)c12.
What is the InChIKey of N-[(5-amino-2-fluorophenyl)methyl]-3,10,12-trimethyl-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 LSKXXRINDYHTNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18FN5S/c1-9-6-10(2)22-18-14(9)15-16(25-18)17(23-24(15)3)21-8-11-7-12(20)4-5-13(11)19/h4-7H,8,20H2,1-3H3,(H,21,23).
What are the key properties of N-[(5-amino-2-fluorophenyl)methyl]-3,10,12-trimethyl-7-thia-3,4,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaen-5-amine?
N-[(5-amino-2-fluorophenyl)methyl]-3,10,12-trimethyl-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 355.44 g/mol, XLogP of 4.13, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(5-amino-2-fluorophenyl)methyl]-3,10,12-trimethyl-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 89452691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).