(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

C17H25F3N4O3 — CID 155854671

IUPAC(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
SMILESCCc1cnc(N2CCO[C@@H]3CN(C)CC[C@@H]3C2)nc1.O=C(O)C(F)(F)F
InChIInChI=1S/C15H24N4O.C2HF3O2/c1-3-12-8-16-15(17-9-12)19-6-7-20-14-11-18(2)5-4-13(14)10-19;3-2(4,5)1(6)7/h8-9,13-14H,3-7,10-11H2,1-2H3;(H,6,7)/t13-,14-;/m1./s1
InChIKeyOJYHNDVUOURHPD-DTPOWOMPSA-N
MW390.41 g/mol
LogP1.83
Rot. Bonds2

About (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

(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 (PubChem CID 155854671) has the molecular formula C17H25F3N4O3 and a molecular weight of 390.41 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID155854671
Molecular FormulaC17H25F3N4O3
Molecular Weight390.41 g/mol
Exact Mass390.19
IUPAC Name(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
SMILESCCc1cnc(N2CCO[C@@H]3CN(C)CC[C@@H]3C2)nc1.O=C(O)C(F)(F)F
InChIInChI=1S/C15H24N4O.C2HF3O2/c1-3-12-8-16-15(17-9-12)19-6-7-20-14-11-18(2)5-4-13(14)10-19;3-2(4,5)1(6)7/h8-9,13-14H,3-7,10-11H2,1-2H3;(H,6,7)/t13-,14-;/m1./s1
InChIKeyOJYHNDVUOURHPD-DTPOWOMPSA-N
XLogP1.83
TPSA78.79 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.41
LogP ≤ 51.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze (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 with MolForge

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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
8-Methyl-4-(5-methylpyrimidin-2-yl)-1-oxa-4,8-diazaspiro[5.5]undecane;2,2,2-trifluoroacetic acid
CID 118742777
1-[4-(5-Methylpyrimidin-2-yl)-1-oxa-4,8-diazaspiro[5.5]undecan-8-yl]ethanone;2,2,2-trifluoroacetic acid
CID 118742795
2-[3-(5-fluoropyrimidin-2-yl)-8-oxa-3,11-diazaspiro[5.6]dodecan-11-yl]-N,N-dimethylacetamide;2,2,2-trifluoroacetic acid
CID 118744494
3-(5-Methylpyrimidin-2-yl)-11-propan-2-yl-8-oxa-3,11-diazaspiro[5.6]dodecane;2,2,2-trifluoroacetic acid
CID 118744745
2-[8-[5-(Trifluoromethyl)pyrimidin-2-yl]-2,8-diazaspiro[4.5]decan-2-yl]ethyl acetate
CID 170168818
1-(3-((5-Ethylpyrimidin-2-yl)oxy)piperidin-1-yl)-3,3,3-trifluoropropan-1-one
CID 122268206
2,2,2-Trifluoroethyl 3-((5-ethylpyrimidin-2-yl)oxy)piperidine-1-carboxylate
CID 122268261
[(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
(7R,8aS)-7-(cyclopropylmethoxy)-2-(5-ethylpyrimidin-2-yl)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine;2,2,2-trifluoroacetic acid
CID 155827622
(4S,5S)-9-(5-ethylpyrimidin-2-yl)-4-(methoxymethyl)-6-oxa-9-azaspiro[4.5]decane;2,2,2-trifluoroacetic acid
CID 155831152
(4R,5R)-4-(ethoxymethyl)-9-(5-ethylpyrimidin-2-yl)-6-oxa-9-azaspiro[4.5]decane;2,2,2-trifluoroacetic acid
CID 155831241

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CCc1cnc(N2CCO[C@@H]3CN(C)CC[C@@H]3C2)nc1.O=C(O)C(F)(F)F.
What is the InChIKey of (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?
The InChIKey is OJYHNDVUOURHPD-DTPOWOMPSA-N. The full InChI is InChI=1S/C15H24N4O.C2HF3O2/c1-3-12-8-16-15(17-9-12)19-6-7-20-14-11-18(2)5-4-13(14)10-19;3-2(4,5)1(6)7/h8-9,13-14H,3-7,10-11H2,1-2H3;(H,6,7)/t13-,14-;/m1./s1.
What are the key properties of (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?
(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 has a molecular weight of 390.41 g/mol, XLogP of 1.83, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 155854671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).