4-(4-fluorophenyl)-7-(thiophen-2-ylmethyl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepine;2,2,2-trifluoroacetic acid

C21H19F4N3O2S — CID 155845477

IUPAC4-(4-fluorophenyl)-7-(thiophen-2-ylmethyl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepine;2,2,2-trifluoroacetic acid
SMILESFc1ccc(-c2ncnc3c2CCN(Cc2cccs2)CC3)cc1.O=C(O)C(F)(F)F
InChIInChI=1S/C19H18FN3S.C2HF3O2/c20-15-5-3-14(4-6-15)19-17-7-9-23(12-16-2-1-11-24-16)10-8-18(17)21-13-22-19;3-2(4,5)1(6)7/h1-6,11,13H,7-10,12H2;(H,6,7)
InChIKeyPHQBDLWEGUZWTN-UHFFFAOYSA-N
MW453.46 g/mol
LogP4.58
Rot. Bonds3

About 4-(4-fluorophenyl)-7-(thiophen-2-ylmethyl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepine;2,2,2-trifluoroacetic acid

4-(4-fluorophenyl)-7-(thiophen-2-ylmethyl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepine;2,2,2-trifluoroacetic acid (PubChem CID 155845477) has the molecular formula C21H19F4N3O2S and a molecular weight of 453.46 g/mol. Its IUPAC name is 4-(4-fluorophenyl)-7-(thiophen-2-ylmethyl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepine;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name4-(4-fluorophenyl)-7-(thiophen-2-ylmethyl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepine;2,2,2-trifluoroacetic acid
PubChem CID155845477
Molecular FormulaC21H19F4N3O2S
Molecular Weight453.46 g/mol
Exact Mass453.11
IUPAC Name4-(4-fluorophenyl)-7-(thiophen-2-ylmethyl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepine;2,2,2-trifluoroacetic acid
SMILESFc1ccc(-c2ncnc3c2CCN(Cc2cccs2)CC3)cc1.O=C(O)C(F)(F)F
InChIInChI=1S/C19H18FN3S.C2HF3O2/c20-15-5-3-14(4-6-15)19-17-7-9-23(12-16-2-1-11-24-16)10-8-18(17)21-13-22-19;3-2(4,5)1(6)7/h1-6,11,13H,7-10,12H2;(H,6,7)
InChIKeyPHQBDLWEGUZWTN-UHFFFAOYSA-N
XLogP4.58
TPSA66.32 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.46
LogP ≤ 54.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 4-(4-fluorophenyl)-7-(thiophen-2-ylmethyl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepine;2,2,2-trifluoroacetic acid 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)-7-(thiophen-2-ylmethyl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepine;2,2,2-trifluoroacetic acid?
The IUPAC name of 4-(4-fluorophenyl)-7-(thiophen-2-ylmethyl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepine;2,2,2-trifluoroacetic acid (CID 155845477) is 4-(4-fluorophenyl)-7-(thiophen-2-ylmethyl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepine;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 4-(4-fluorophenyl)-7-(thiophen-2-ylmethyl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepine;2,2,2-trifluoroacetic acid?
The canonical SMILES for 4-(4-fluorophenyl)-7-(thiophen-2-ylmethyl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepine;2,2,2-trifluoroacetic acid is Fc1ccc(-c2ncnc3c2CCN(Cc2cccs2)CC3)cc1.O=C(O)C(F)(F)F.
What is the InChIKey of 4-(4-fluorophenyl)-7-(thiophen-2-ylmethyl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepine;2,2,2-trifluoroacetic acid?
The InChIKey is PHQBDLWEGUZWTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18FN3S.C2HF3O2/c20-15-5-3-14(4-6-15)19-17-7-9-23(12-16-2-1-11-24-16)10-8-18(17)21-13-22-19;3-2(4,5)1(6)7/h1-6,11,13H,7-10,12H2;(H,6,7).
What are the key properties of 4-(4-fluorophenyl)-7-(thiophen-2-ylmethyl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepine;2,2,2-trifluoroacetic acid?
4-(4-fluorophenyl)-7-(thiophen-2-ylmethyl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepine;2,2,2-trifluoroacetic acid has a molecular weight of 453.46 g/mol, XLogP of 4.58, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-fluorophenyl)-7-(thiophen-2-ylmethyl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepine;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155845477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).