4-(4-fluorophenyl)-7-(thiophen-3-ylmethyl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepine;2,2,2-trifluoroacetic acid

C21H19F4N3O2S — CID 155837100

IUPAC4-(4-fluorophenyl)-7-(thiophen-3-ylmethyl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepine;2,2,2-trifluoroacetic acid
SMILESFc1ccc(-c2ncnc3c2CCN(Cc2ccsc2)CC3)cc1.O=C(O)C(F)(F)F
InChIInChI=1S/C19H18FN3S.C2HF3O2/c20-16-3-1-15(2-4-16)19-17-5-8-23(11-14-7-10-24-12-14)9-6-18(17)21-13-22-19;3-2(4,5)1(6)7/h1-4,7,10,12-13H,5-6,8-9,11H2;(H,6,7)
InChIKeyMAHKTUTVCPEWSY-UHFFFAOYSA-N
MW453.46 g/mol
LogP4.58
Rot. Bonds3

About 4-(4-fluorophenyl)-7-(thiophen-3-ylmethyl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepine;2,2,2-trifluoroacetic acid

4-(4-fluorophenyl)-7-(thiophen-3-ylmethyl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepine;2,2,2-trifluoroacetic acid (PubChem CID 155837100) has the molecular formula C21H19F4N3O2S and a molecular weight of 453.46 g/mol. Its IUPAC name is 4-(4-fluorophenyl)-7-(thiophen-3-ylmethyl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepine;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name4-(4-fluorophenyl)-7-(thiophen-3-ylmethyl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepine;2,2,2-trifluoroacetic acid
PubChem CID155837100
Molecular FormulaC21H19F4N3O2S
Molecular Weight453.46 g/mol
Exact Mass453.11
IUPAC Name4-(4-fluorophenyl)-7-(thiophen-3-ylmethyl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepine;2,2,2-trifluoroacetic acid
SMILESFc1ccc(-c2ncnc3c2CCN(Cc2ccsc2)CC3)cc1.O=C(O)C(F)(F)F
InChIInChI=1S/C19H18FN3S.C2HF3O2/c20-16-3-1-15(2-4-16)19-17-5-8-23(11-14-7-10-24-12-14)9-6-18(17)21-13-22-19;3-2(4,5)1(6)7/h1-4,7,10,12-13H,5-6,8-9,11H2;(H,6,7)
InChIKeyMAHKTUTVCPEWSY-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

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Frequently Asked Questions

What is the IUPAC name of 4-(4-fluorophenyl)-7-(thiophen-3-ylmethyl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepine;2,2,2-trifluoroacetic acid?
The IUPAC name of 4-(4-fluorophenyl)-7-(thiophen-3-ylmethyl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepine;2,2,2-trifluoroacetic acid (CID 155837100) is 4-(4-fluorophenyl)-7-(thiophen-3-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-3-ylmethyl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepine;2,2,2-trifluoroacetic acid?
The canonical SMILES for 4-(4-fluorophenyl)-7-(thiophen-3-ylmethyl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepine;2,2,2-trifluoroacetic acid is Fc1ccc(-c2ncnc3c2CCN(Cc2ccsc2)CC3)cc1.O=C(O)C(F)(F)F.
What is the InChIKey of 4-(4-fluorophenyl)-7-(thiophen-3-ylmethyl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepine;2,2,2-trifluoroacetic acid?
The InChIKey is MAHKTUTVCPEWSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18FN3S.C2HF3O2/c20-16-3-1-15(2-4-16)19-17-5-8-23(11-14-7-10-24-12-14)9-6-18(17)21-13-22-19;3-2(4,5)1(6)7/h1-4,7,10,12-13H,5-6,8-9,11H2;(H,6,7).
What are the key properties of 4-(4-fluorophenyl)-7-(thiophen-3-ylmethyl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepine;2,2,2-trifluoroacetic acid?
4-(4-fluorophenyl)-7-(thiophen-3-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-3-ylmethyl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepine;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155837100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).