4-(4-fluorophenyl)-N-[2-(1H-imidazol-5-yl)ethyl]-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

C19H16FN7S — CID 58801609

IUPAC4-(4-fluorophenyl)-N-[2-(1H-imidazol-5-yl)ethyl]-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(NCCc3cnc[nH]3)nc3sc(-c4ccc(F)cc4)nc3c21
InChIInChI=1S/C19H16FN7S/c1-27-10-24-14-16(27)15-19(26-17(14)22-7-6-13-8-21-9-23-13)28-18(25-15)11-2-4-12(20)5-3-11/h2-5,8-10H,6-7H2,1H3,(H,21,23)(H,22,26)
InChIKeyZULRMDGZGUTRMB-UHFFFAOYSA-N
MW393.45 g/mol
LogP3.76
Rot. Bonds5

About 4-(4-fluorophenyl)-N-[2-(1H-imidazol-5-yl)ethyl]-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)-N-[2-(1H-imidazol-5-yl)ethyl]-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 58801609) has the molecular formula C19H16FN7S and a molecular weight of 393.45 g/mol. Its IUPAC name is 4-(4-fluorophenyl)-N-[2-(1H-imidazol-5-yl)ethyl]-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)-N-[2-(1H-imidazol-5-yl)ethyl]-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 CID58801609
Molecular FormulaC19H16FN7S
Molecular Weight393.45 g/mol
Exact Mass393.12
IUPAC Name4-(4-fluorophenyl)-N-[2-(1H-imidazol-5-yl)ethyl]-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(NCCc3cnc[nH]3)nc3sc(-c4ccc(F)cc4)nc3c21
InChIInChI=1S/C19H16FN7S/c1-27-10-24-14-16(27)15-19(26-17(14)22-7-6-13-8-21-9-23-13)28-18(25-15)11-2-4-12(20)5-3-11/h2-5,8-10H,6-7H2,1H3,(H,21,23)(H,22,26)
InChIKeyZULRMDGZGUTRMB-UHFFFAOYSA-N
XLogP3.76
TPSA84.31 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.45
LogP ≤ 53.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 4-(4-fluorophenyl)-N-[2-(1H-imidazol-5-yl)ethyl]-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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-(4-fluorophenyl)-N-[2-(1H-imidazol-5-yl)ethyl]-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)-N-[2-(1H-imidazol-5-yl)ethyl]-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 58801609) is 4-(4-fluorophenyl)-N-[2-(1H-imidazol-5-yl)ethyl]-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)-N-[2-(1H-imidazol-5-yl)ethyl]-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)-N-[2-(1H-imidazol-5-yl)ethyl]-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(NCCc3cnc[nH]3)nc3sc(-c4ccc(F)cc4)nc3c21.
What is the InChIKey of 4-(4-fluorophenyl)-N-[2-(1H-imidazol-5-yl)ethyl]-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 ZULRMDGZGUTRMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16FN7S/c1-27-10-24-14-16(27)15-19(26-17(14)22-7-6-13-8-21-9-23-13)28-18(25-15)11-2-4-12(20)5-3-11/h2-5,8-10H,6-7H2,1H3,(H,21,23)(H,22,26).
What are the key properties of 4-(4-fluorophenyl)-N-[2-(1H-imidazol-5-yl)ethyl]-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)-N-[2-(1H-imidazol-5-yl)ethyl]-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 393.45 g/mol, XLogP of 3.76, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-fluorophenyl)-N-[2-(1H-imidazol-5-yl)ethyl]-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 58801609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).