[(5aR,9aS)-4-pyrimidin-2-yl-2,3,5,5a,6,7,9,9a-octahydropyrido[4,3-f][1,4]oxazepin-8-yl]-(3-fluoro-4-pyridinyl)methanone;2,2,2-trifluoroacetic acid

C20H21F4N5O4 — CID 127021944

IUPAC[(5aR,9aS)-4-pyrimidin-2-yl-2,3,5,5a,6,7,9,9a-octahydropyrido[4,3-f][1,4]oxazepin-8-yl]-(3-fluoro-4-pyridinyl)methanone;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.O=C(c1ccncc1F)N1CC[C@@H]2CN(c3ncccn3)CCO[C@@H]2C1
InChIInChI=1S/C18H20FN5O2.C2HF3O2/c19-15-10-20-6-2-14(15)17(25)23-7-3-13-11-24(8-9-26-16(13)12-23)18-21-4-1-5-22-18;3-2(4,5)1(6)7/h1-2,4-6,10,13,16H,3,7-9,11-12H2;(H,6,7)/t13-,16-;/m1./s1
InChIKeyURBLMSCLJAGEFB-OALZAMAHSA-N
MW471.41 g/mol
LogP2.01
Rot. Bonds2

About [(5aR,9aS)-4-pyrimidin-2-yl-2,3,5,5a,6,7,9,9a-octahydropyrido[4,3-f][1,4]oxazepin-8-yl]-(3-fluoro-4-pyridinyl)methanone;2,2,2-trifluoroacetic acid

[(5aR,9aS)-4-pyrimidin-2-yl-2,3,5,5a,6,7,9,9a-octahydropyrido[4,3-f][1,4]oxazepin-8-yl]-(3-fluoro-4-pyridinyl)methanone;2,2,2-trifluoroacetic acid (PubChem CID 127021944) has the molecular formula C20H21F4N5O4 and a molecular weight of 471.41 g/mol. Its IUPAC name is [(5aR,9aS)-4-pyrimidin-2-yl-2,3,5,5a,6,7,9,9a-octahydropyrido[4,3-f][1,4]oxazepin-8-yl]-(3-fluoro-4-pyridinyl)methanone;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name[(5aR,9aS)-4-pyrimidin-2-yl-2,3,5,5a,6,7,9,9a-octahydropyrido[4,3-f][1,4]oxazepin-8-yl]-(3-fluoro-4-pyridinyl)methanone;2,2,2-trifluoroacetic acid
PubChem CID127021944
Molecular FormulaC20H21F4N5O4
Molecular Weight471.41 g/mol
Exact Mass471.15
IUPAC Name[(5aR,9aS)-4-pyrimidin-2-yl-2,3,5,5a,6,7,9,9a-octahydropyrido[4,3-f][1,4]oxazepin-8-yl]-(3-fluoro-4-pyridinyl)methanone;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.O=C(c1ccncc1F)N1CC[C@@H]2CN(c3ncccn3)CCO[C@@H]2C1
InChIInChI=1S/C18H20FN5O2.C2HF3O2/c19-15-10-20-6-2-14(15)17(25)23-7-3-13-11-24(8-9-26-16(13)12-23)18-21-4-1-5-22-18;3-2(4,5)1(6)7/h1-2,4-6,10,13,16H,3,7-9,11-12H2;(H,6,7)/t13-,16-;/m1./s1
InChIKeyURBLMSCLJAGEFB-OALZAMAHSA-N
XLogP2.01
TPSA108.75 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.41
LogP ≤ 52.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze [(5aR,9aS)-4-pyrimidin-2-yl-2,3,5,5a,6,7,9,9a-octahydropyrido[4,3-f][1,4]oxazepin-8-yl]-(3-fluoro-4-pyridinyl)methanone;2,2,2-trifluoroacetic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(5aR,9aS)-4-pyrimidin-2-yl-2,3,5,5a,6,7,9,9a-octahydropyrido[4,3-f][1,4]oxazepin-8-yl]-(3-fluoro-4-pyridinyl)methanone;2,2,2-trifluoroacetic acid?
The IUPAC name of [(5aR,9aS)-4-pyrimidin-2-yl-2,3,5,5a,6,7,9,9a-octahydropyrido[4,3-f][1,4]oxazepin-8-yl]-(3-fluoro-4-pyridinyl)methanone;2,2,2-trifluoroacetic acid (CID 127021944) is [(5aR,9aS)-4-pyrimidin-2-yl-2,3,5,5a,6,7,9,9a-octahydropyrido[4,3-f][1,4]oxazepin-8-yl]-(3-fluoro-4-pyridinyl)methanone;2,2,2-trifluoroacetic acid.
What is the SMILES notation for [(5aR,9aS)-4-pyrimidin-2-yl-2,3,5,5a,6,7,9,9a-octahydropyrido[4,3-f][1,4]oxazepin-8-yl]-(3-fluoro-4-pyridinyl)methanone;2,2,2-trifluoroacetic acid?
The canonical SMILES for [(5aR,9aS)-4-pyrimidin-2-yl-2,3,5,5a,6,7,9,9a-octahydropyrido[4,3-f][1,4]oxazepin-8-yl]-(3-fluoro-4-pyridinyl)methanone;2,2,2-trifluoroacetic acid is O=C(O)C(F)(F)F.O=C(c1ccncc1F)N1CC[C@@H]2CN(c3ncccn3)CCO[C@@H]2C1.
What is the InChIKey of [(5aR,9aS)-4-pyrimidin-2-yl-2,3,5,5a,6,7,9,9a-octahydropyrido[4,3-f][1,4]oxazepin-8-yl]-(3-fluoro-4-pyridinyl)methanone;2,2,2-trifluoroacetic acid?
The InChIKey is URBLMSCLJAGEFB-OALZAMAHSA-N. The full InChI is InChI=1S/C18H20FN5O2.C2HF3O2/c19-15-10-20-6-2-14(15)17(25)23-7-3-13-11-24(8-9-26-16(13)12-23)18-21-4-1-5-22-18;3-2(4,5)1(6)7/h1-2,4-6,10,13,16H,3,7-9,11-12H2;(H,6,7)/t13-,16-;/m1./s1.
What are the key properties of [(5aR,9aS)-4-pyrimidin-2-yl-2,3,5,5a,6,7,9,9a-octahydropyrido[4,3-f][1,4]oxazepin-8-yl]-(3-fluoro-4-pyridinyl)methanone;2,2,2-trifluoroacetic acid?
[(5aR,9aS)-4-pyrimidin-2-yl-2,3,5,5a,6,7,9,9a-octahydropyrido[4,3-f][1,4]oxazepin-8-yl]-(3-fluoro-4-pyridinyl)methanone;2,2,2-trifluoroacetic acid has a molecular weight of 471.41 g/mol, XLogP of 2.01, 2 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(5aR,9aS)-4-pyrimidin-2-yl-2,3,5,5a,6,7,9,9a-octahydropyrido[4,3-f][1,4]oxazepin-8-yl]-(3-fluoro-4-pyridinyl)methanone;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 127021944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).