1-[(5aR,9aS)-4-prop-2-enyl-2,3,5,5a,6,7,9,9a-octahydropyrido[4,3-f][1,4]oxazepin-8-yl]-3-pyrimidin-5-ylpropan-1-one;2,2,2-trifluoroacetic acid

C20H27F3N4O4 — CID 171693722

IUPAC1-[(5aR,9aS)-4-prop-2-enyl-2,3,5,5a,6,7,9,9a-octahydropyrido[4,3-f][1,4]oxazepin-8-yl]-3-pyrimidin-5-ylpropan-1-one;2,2,2-trifluoroacetic acid
SMILESC=CCN1CCO[C@@H]2CN(C(=O)CCc3cncnc3)CC[C@@H]2C1.O=C(O)C(F)(F)F
InChIInChI=1S/C18H26N4O2.C2HF3O2/c1-2-6-21-8-9-24-17-13-22(7-5-16(17)12-21)18(23)4-3-15-10-19-14-20-11-15;3-2(4,5)1(6)7/h2,10-11,14,16-17H,1,3-9,12-13H2;(H,6,7)/t16-,17-;/m1./s1
InChIKeyDMLYQPURZHPCAI-GBNZRNLASA-N
MW444.45 g/mol
LogP1.78
Rot. Bonds5

About 1-[(5aR,9aS)-4-prop-2-enyl-2,3,5,5a,6,7,9,9a-octahydropyrido[4,3-f][1,4]oxazepin-8-yl]-3-pyrimidin-5-ylpropan-1-one;2,2,2-trifluoroacetic acid

1-[(5aR,9aS)-4-prop-2-enyl-2,3,5,5a,6,7,9,9a-octahydropyrido[4,3-f][1,4]oxazepin-8-yl]-3-pyrimidin-5-ylpropan-1-one;2,2,2-trifluoroacetic acid (PubChem CID 171693722) has the molecular formula C20H27F3N4O4 and a molecular weight of 444.45 g/mol. Its IUPAC name is 1-[(5aR,9aS)-4-prop-2-enyl-2,3,5,5a,6,7,9,9a-octahydropyrido[4,3-f][1,4]oxazepin-8-yl]-3-pyrimidin-5-ylpropan-1-one;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name1-[(5aR,9aS)-4-prop-2-enyl-2,3,5,5a,6,7,9,9a-octahydropyrido[4,3-f][1,4]oxazepin-8-yl]-3-pyrimidin-5-ylpropan-1-one;2,2,2-trifluoroacetic acid
PubChem CID171693722
Molecular FormulaC20H27F3N4O4
Molecular Weight444.45 g/mol
Exact Mass444.20
IUPAC Name1-[(5aR,9aS)-4-prop-2-enyl-2,3,5,5a,6,7,9,9a-octahydropyrido[4,3-f][1,4]oxazepin-8-yl]-3-pyrimidin-5-ylpropan-1-one;2,2,2-trifluoroacetic acid
SMILESC=CCN1CCO[C@@H]2CN(C(=O)CCc3cncnc3)CC[C@@H]2C1.O=C(O)C(F)(F)F
InChIInChI=1S/C18H26N4O2.C2HF3O2/c1-2-6-21-8-9-24-17-13-22(7-5-16(17)12-21)18(23)4-3-15-10-19-14-20-11-15;3-2(4,5)1(6)7/h2,10-11,14,16-17H,1,3-9,12-13H2;(H,6,7)/t16-,17-;/m1./s1
InChIKeyDMLYQPURZHPCAI-GBNZRNLASA-N
XLogP1.78
TPSA95.86 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.45
LogP ≤ 51.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze 1-[(5aR,9aS)-4-prop-2-enyl-2,3,5,5a,6,7,9,9a-octahydropyrido[4,3-f][1,4]oxazepin-8-yl]-3-pyrimidin-5-ylpropan-1-one;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

Related Compounds

1-[(5aR,9aS)-8-(5-ethylpyrimidin-2-yl)-2,3,5,5a,6,7,9,9a-octahydropyrido[4,3-f][1,4]oxazepin-4-yl]ethanone
CID 97511587
[(1R,5S,6S)-3-(5-ethylpyrimidin-2-yl)-8-oxa-3-azabicyclo[3.2.1]octan-6-yl]-morpholin-4-ylmethanone;2,2,2-trifluoroacetic acid
CID 127022444
[(5aR,9aS)-4-(5-ethylpyrimidin-2-yl)-2,3,5,5a,6,7,9,9a-octahydropyrido[4,3-f][1,4]oxazepin-8-yl]-(1-fluorocyclobutyl)methanone
CID 131684964
(5aR,9aS)-4-(5-ethylpyrimidin-2-yl)-3,5,5a,6,7,8,9,9a-octahydro-2H-pyrido[4,3-f][1,4]oxazepine;2,2,2-trifluoroacetic acid
CID 155844832
2-[(5aR,9aS)-4-(5-ethylpyrimidin-2-yl)-2,3,5,5a,6,7,9,9a-octahydropyrido[4,3-f][1,4]oxazepin-8-yl]ethanol;2,2,2-trifluoroacetic acid
CID 155853336
(5aR,9aS)-4-(5-ethylpyrimidin-2-yl)-8-methyl-2,3,5,5a,6,7,9,9a-octahydropyrido[4,3-f][1,4]oxazepine;2,2,2-trifluoroacetic acid
CID 155854671
[3-(5-Methylpyrimidin-2-yl)-8-oxa-3-azabicyclo[3.2.1]octan-6-yl]-pyrrolidin-1-ylmethanone;2,2,2-trifluoroacetic acid
CID 155860675
(5aR,9aS)-8-(cyclopropylmethyl)-4-(5-ethylpyrimidin-2-yl)-2,3,5,5a,6,7,9,9a-octahydropyrido[4,3-f][1,4]oxazepine;2,2,2-trifluoroacetic acid
CID 155862987
4-(Cyclopropylmethyl)-8-(5-ethylpyrimidin-2-yl)-2,3,5,5a,6,7,9,9a-octahydropyrido[4,3-f][1,4]oxazepine;2,2,2-trifluoroacetic acid
CID 155863197
1-[4-[2-(Dimethylamino)ethyl]-2,3,4a,5,6,8,9,9a-octahydro-[1,4]oxazino[2,3-d]azepin-7-yl]-3-pyrimidin-5-ylpropan-1-one;bis(2,2,2-trifluoroacetic acid)
CID 155869320
1-[(5aR,9aS)-4-prop-2-enyl-2,3,5,5a,6,7,9,9a-octahydropyrido[4,3-f][1,4]oxazepin-8-yl]-3-pyrimidin-5-ylpropan-1-one;bis(2,2,2-trifluoroacetic acid)
CID 155869392
1-[(4aS,8aS)-4-(2-methoxyethyl)-3,4a,5,7,8,8a-hexahydro-2H-pyrido[4,3-b][1,4]oxazin-6-yl]-3-pyrimidin-5-ylpropan-1-one;2,2,2-trifluoroacetic acid
CID 155869674

Frequently Asked Questions

What is the IUPAC name of 1-[(5aR,9aS)-4-prop-2-enyl-2,3,5,5a,6,7,9,9a-octahydropyrido[4,3-f][1,4]oxazepin-8-yl]-3-pyrimidin-5-ylpropan-1-one;2,2,2-trifluoroacetic acid?
The IUPAC name of 1-[(5aR,9aS)-4-prop-2-enyl-2,3,5,5a,6,7,9,9a-octahydropyrido[4,3-f][1,4]oxazepin-8-yl]-3-pyrimidin-5-ylpropan-1-one;2,2,2-trifluoroacetic acid (CID 171693722) is 1-[(5aR,9aS)-4-prop-2-enyl-2,3,5,5a,6,7,9,9a-octahydropyrido[4,3-f][1,4]oxazepin-8-yl]-3-pyrimidin-5-ylpropan-1-one;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 1-[(5aR,9aS)-4-prop-2-enyl-2,3,5,5a,6,7,9,9a-octahydropyrido[4,3-f][1,4]oxazepin-8-yl]-3-pyrimidin-5-ylpropan-1-one;2,2,2-trifluoroacetic acid?
The canonical SMILES for 1-[(5aR,9aS)-4-prop-2-enyl-2,3,5,5a,6,7,9,9a-octahydropyrido[4,3-f][1,4]oxazepin-8-yl]-3-pyrimidin-5-ylpropan-1-one;2,2,2-trifluoroacetic acid is C=CCN1CCO[C@@H]2CN(C(=O)CCc3cncnc3)CC[C@@H]2C1.O=C(O)C(F)(F)F.
What is the InChIKey of 1-[(5aR,9aS)-4-prop-2-enyl-2,3,5,5a,6,7,9,9a-octahydropyrido[4,3-f][1,4]oxazepin-8-yl]-3-pyrimidin-5-ylpropan-1-one;2,2,2-trifluoroacetic acid?
The InChIKey is DMLYQPURZHPCAI-GBNZRNLASA-N. The full InChI is InChI=1S/C18H26N4O2.C2HF3O2/c1-2-6-21-8-9-24-17-13-22(7-5-16(17)12-21)18(23)4-3-15-10-19-14-20-11-15;3-2(4,5)1(6)7/h2,10-11,14,16-17H,1,3-9,12-13H2;(H,6,7)/t16-,17-;/m1./s1.
What are the key properties of 1-[(5aR,9aS)-4-prop-2-enyl-2,3,5,5a,6,7,9,9a-octahydropyrido[4,3-f][1,4]oxazepin-8-yl]-3-pyrimidin-5-ylpropan-1-one;2,2,2-trifluoroacetic acid?
1-[(5aR,9aS)-4-prop-2-enyl-2,3,5,5a,6,7,9,9a-octahydropyrido[4,3-f][1,4]oxazepin-8-yl]-3-pyrimidin-5-ylpropan-1-one;2,2,2-trifluoroacetic acid has a molecular weight of 444.45 g/mol, XLogP of 1.78, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(5aR,9aS)-4-prop-2-enyl-2,3,5,5a,6,7,9,9a-octahydropyrido[4,3-f][1,4]oxazepin-8-yl]-3-pyrimidin-5-ylpropan-1-one;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 171693722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).