(1S,3R,4R)-3-(5,6,8,9-tetrahydropyrimido[4,5-d]azepine-7-carbonylamino)bicyclo[2.1.0]pentane-1-carboxylic acid;2,2,2-trifluoroacetic acid

C17H19F3N4O5 — CID 167919402

IUPAC(1S,3R,4R)-3-(5,6,8,9-tetrahydropyrimido[4,5-d]azepine-7-carbonylamino)bicyclo[2.1.0]pentane-1-carboxylic acid;2,2,2-trifluoroacetic acid
SMILESO=C(N[C@@H]1C[C@@]2(C(=O)O)C[C@@H]12)N1CCc2cncnc2CC1.O=C(O)C(F)(F)F
InChIInChI=1S/C15H18N4O3.C2HF3O2/c20-13(21)15-5-10(15)12(6-15)18-14(22)19-3-1-9-7-16-8-17-11(9)2-4-19;3-2(4,5)1(6)7/h7-8,10,12H,1-6H2,(H,18,22)(H,20,21);(H,6,7)/t10-,12+,15-;/m0./s1
InChIKeyUYQKZAKLBDXWLX-SWSBKWDASA-N
MW416.36 g/mol
LogP1.08
Rot. Bonds2

About (1S,3R,4R)-3-(5,6,8,9-tetrahydropyrimido[4,5-d]azepine-7-carbonylamino)bicyclo[2.1.0]pentane-1-carboxylic acid;2,2,2-trifluoroacetic acid

(1S,3R,4R)-3-(5,6,8,9-tetrahydropyrimido[4,5-d]azepine-7-carbonylamino)bicyclo[2.1.0]pentane-1-carboxylic acid;2,2,2-trifluoroacetic acid (PubChem CID 167919402) has the molecular formula C17H19F3N4O5 and a molecular weight of 416.36 g/mol. Its IUPAC name is (1S,3R,4R)-3-(5,6,8,9-tetrahydropyrimido[4,5-d]azepine-7-carbonylamino)bicyclo[2.1.0]pentane-1-carboxylic acid;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name(1S,3R,4R)-3-(5,6,8,9-tetrahydropyrimido[4,5-d]azepine-7-carbonylamino)bicyclo[2.1.0]pentane-1-carboxylic acid;2,2,2-trifluoroacetic acid
PubChem CID167919402
Molecular FormulaC17H19F3N4O5
Molecular Weight416.36 g/mol
Exact Mass416.13
IUPAC Name(1S,3R,4R)-3-(5,6,8,9-tetrahydropyrimido[4,5-d]azepine-7-carbonylamino)bicyclo[2.1.0]pentane-1-carboxylic acid;2,2,2-trifluoroacetic acid
SMILESO=C(N[C@@H]1C[C@@]2(C(=O)O)C[C@@H]12)N1CCc2cncnc2CC1.O=C(O)C(F)(F)F
InChIInChI=1S/C15H18N4O3.C2HF3O2/c20-13(21)15-5-10(15)12(6-15)18-14(22)19-3-1-9-7-16-8-17-11(9)2-4-19;3-2(4,5)1(6)7/h7-8,10,12H,1-6H2,(H,18,22)(H,20,21);(H,6,7)/t10-,12+,15-;/m0./s1
InChIKeyUYQKZAKLBDXWLX-SWSBKWDASA-N
XLogP1.08
TPSA132.72 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.36
LogP ≤ 51.08
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze (1S,3R,4R)-3-(5,6,8,9-tetrahydropyrimido[4,5-d]azepine-7-carbonylamino)bicyclo[2.1.0]pentane-1-carboxylic acid;2,2,2-trifluoroacetic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S,3R,4R)-3-(5,6,8,9-tetrahydropyrimido[4,5-d]azepine-7-carbonylamino)bicyclo[2.1.0]pentane-1-carboxylic acid;2,2,2-trifluoroacetic acid?
The IUPAC name of (1S,3R,4R)-3-(5,6,8,9-tetrahydropyrimido[4,5-d]azepine-7-carbonylamino)bicyclo[2.1.0]pentane-1-carboxylic acid;2,2,2-trifluoroacetic acid (CID 167919402) is (1S,3R,4R)-3-(5,6,8,9-tetrahydropyrimido[4,5-d]azepine-7-carbonylamino)bicyclo[2.1.0]pentane-1-carboxylic acid;2,2,2-trifluoroacetic acid.
What is the SMILES notation for (1S,3R,4R)-3-(5,6,8,9-tetrahydropyrimido[4,5-d]azepine-7-carbonylamino)bicyclo[2.1.0]pentane-1-carboxylic acid;2,2,2-trifluoroacetic acid?
The canonical SMILES for (1S,3R,4R)-3-(5,6,8,9-tetrahydropyrimido[4,5-d]azepine-7-carbonylamino)bicyclo[2.1.0]pentane-1-carboxylic acid;2,2,2-trifluoroacetic acid is O=C(N[C@@H]1C[C@@]2(C(=O)O)C[C@@H]12)N1CCc2cncnc2CC1.O=C(O)C(F)(F)F.
What is the InChIKey of (1S,3R,4R)-3-(5,6,8,9-tetrahydropyrimido[4,5-d]azepine-7-carbonylamino)bicyclo[2.1.0]pentane-1-carboxylic acid;2,2,2-trifluoroacetic acid?
The InChIKey is UYQKZAKLBDXWLX-SWSBKWDASA-N. The full InChI is InChI=1S/C15H18N4O3.C2HF3O2/c20-13(21)15-5-10(15)12(6-15)18-14(22)19-3-1-9-7-16-8-17-11(9)2-4-19;3-2(4,5)1(6)7/h7-8,10,12H,1-6H2,(H,18,22)(H,20,21);(H,6,7)/t10-,12+,15-;/m0./s1.
What are the key properties of (1S,3R,4R)-3-(5,6,8,9-tetrahydropyrimido[4,5-d]azepine-7-carbonylamino)bicyclo[2.1.0]pentane-1-carboxylic acid;2,2,2-trifluoroacetic acid?
(1S,3R,4R)-3-(5,6,8,9-tetrahydropyrimido[4,5-d]azepine-7-carbonylamino)bicyclo[2.1.0]pentane-1-carboxylic acid;2,2,2-trifluoroacetic acid has a molecular weight of 416.36 g/mol, XLogP of 1.08, 2 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,3R,4R)-3-(5,6,8,9-tetrahydropyrimido[4,5-d]azepine-7-carbonylamino)bicyclo[2.1.0]pentane-1-carboxylic acid;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 167919402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).