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

C18H19F4N3O2 — CID 155835537

IUPAC7-ethyl-4-(4-fluorophenyl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepine;2,2,2-trifluoroacetic acid
SMILESCCN1CCc2ncnc(-c3ccc(F)cc3)c2CC1.O=C(O)C(F)(F)F
InChIInChI=1S/C16H18FN3.C2HF3O2/c1-2-20-9-7-14-15(8-10-20)18-11-19-16(14)12-3-5-13(17)6-4-12;3-2(4,5)1(6)7/h3-6,11H,2,7-10H2,1H3;(H,6,7)
InChIKeyZKQBFZQPICROEO-UHFFFAOYSA-N
MW385.36 g/mol
LogP3.34
Rot. Bonds2

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

7-ethyl-4-(4-fluorophenyl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepine;2,2,2-trifluoroacetic acid (PubChem CID 155835537) has the molecular formula C18H19F4N3O2 and a molecular weight of 385.36 g/mol. Its IUPAC name is 7-ethyl-4-(4-fluorophenyl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepine;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name7-ethyl-4-(4-fluorophenyl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepine;2,2,2-trifluoroacetic acid
PubChem CID155835537
Molecular FormulaC18H19F4N3O2
Molecular Weight385.36 g/mol
Exact Mass385.14
IUPAC Name7-ethyl-4-(4-fluorophenyl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepine;2,2,2-trifluoroacetic acid
SMILESCCN1CCc2ncnc(-c3ccc(F)cc3)c2CC1.O=C(O)C(F)(F)F
InChIInChI=1S/C16H18FN3.C2HF3O2/c1-2-20-9-7-14-15(8-10-20)18-11-19-16(14)12-3-5-13(17)6-4-12;3-2(4,5)1(6)7/h3-6,11H,2,7-10H2,1H3;(H,6,7)
InChIKeyZKQBFZQPICROEO-UHFFFAOYSA-N
XLogP3.34
TPSA66.32 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.36
LogP ≤ 53.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 7-ethyl-4-(4-fluorophenyl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepine;2,2,2-trifluoroacetic acid with MolForge

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Related Compounds

4-(4-fluorophenyl)-7-[(5-methylthiophen-2-yl)methyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepine;2,2,2-trifluoroacetic acid
CID 155829708
4-(4-fluorophenyl)-7-(pyridin-3-ylmethyl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepine;bis(2,2,2-trifluoroacetic acid)
CID 155840645
[4-(4-fluorophenyl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]-pyridin-2-ylmethanone;2,2,2-trifluoroacetic acid
CID 155842521
4-(4-fluorophenyl)-7-(pyridin-4-ylmethyl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepine
CID 97381363
7-[(2-methoxy-3-pyridinyl)methyl]-4-pyridin-4-yl-5,6,8,9-tetrahydropyrimido[4,5-d]azepine;bis(2,2,2-trifluoroacetic acid)
CID 171694900
4-(1-methylpyrazol-4-yl)-7-(thiophen-2-ylmethyl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepine;2,2,2-trifluoroacetic acid
CID 155855248
2-(1-methylpyrazol-3-yl)-1-(4-phenyl-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl)ethanone;2,2,2-trifluoroacetic acid
CID 155865293
4-(furan-3-yl)-7-(thiophen-2-ylmethyl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepine;2,2,2-trifluoroacetic acid
CID 155857006
2-(dimethylamino)-1-(4-pyrimidin-5-yl-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl)ethanone;2,2,2-trifluoroacetic acid
CID 118742823
7-(5-methylpyrimidin-2-yl)-4-pyridin-3-yl-5,6,8,9-tetrahydropyrimido[4,5-d]azepine;2,2,2-trifluoroacetic acid
CID 155863297
pyridin-2-yl-(4-thiophen-3-yl-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl)methanone;2,2,2-trifluoroacetic acid
CID 155857087
7-ethyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-4-carboxylic acid
CID 83916551

Frequently Asked Questions

What is the IUPAC name of 7-ethyl-4-(4-fluorophenyl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepine;2,2,2-trifluoroacetic acid?
The IUPAC name of 7-ethyl-4-(4-fluorophenyl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepine;2,2,2-trifluoroacetic acid (CID 155835537) is 7-ethyl-4-(4-fluorophenyl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepine;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 7-ethyl-4-(4-fluorophenyl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepine;2,2,2-trifluoroacetic acid?
The canonical SMILES for 7-ethyl-4-(4-fluorophenyl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepine;2,2,2-trifluoroacetic acid is CCN1CCc2ncnc(-c3ccc(F)cc3)c2CC1.O=C(O)C(F)(F)F.
What is the InChIKey of 7-ethyl-4-(4-fluorophenyl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepine;2,2,2-trifluoroacetic acid?
The InChIKey is ZKQBFZQPICROEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18FN3.C2HF3O2/c1-2-20-9-7-14-15(8-10-20)18-11-19-16(14)12-3-5-13(17)6-4-12;3-2(4,5)1(6)7/h3-6,11H,2,7-10H2,1H3;(H,6,7).
What are the key properties of 7-ethyl-4-(4-fluorophenyl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepine;2,2,2-trifluoroacetic acid?
7-ethyl-4-(4-fluorophenyl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepine;2,2,2-trifluoroacetic acid has a molecular weight of 385.36 g/mol, XLogP of 3.34, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-ethyl-4-(4-fluorophenyl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepine;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155835537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).