(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

C16H23F3N4O3 — CID 155844832

IUPAC(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
SMILESCCc1cnc(N2CCO[C@@H]3CNCC[C@@H]3C2)nc1.O=C(O)C(F)(F)F
InChIInChI=1S/C14H22N4O.C2HF3O2/c1-2-11-7-16-14(17-8-11)18-5-6-19-13-9-15-4-3-12(13)10-18;3-2(4,5)1(6)7/h7-8,12-13,15H,2-6,9-10H2,1H3;(H,6,7)/t12-,13-;/m1./s1
InChIKeyMAYPJALAEFBJQU-OJERSXHUSA-N
MW376.38 g/mol
LogP1.49
Rot. Bonds2

About (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

(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 (PubChem CID 155844832) has the molecular formula C16H23F3N4O3 and a molecular weight of 376.38 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID155844832
Molecular FormulaC16H23F3N4O3
Molecular Weight376.38 g/mol
Exact Mass376.17
IUPAC Name(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
SMILESCCc1cnc(N2CCO[C@@H]3CNCC[C@@H]3C2)nc1.O=C(O)C(F)(F)F
InChIInChI=1S/C14H22N4O.C2HF3O2/c1-2-11-7-16-14(17-8-11)18-5-6-19-13-9-15-4-3-12(13)10-18;3-2(4,5)1(6)7/h7-8,12-13,15H,2-6,9-10H2,1H3;(H,6,7)/t12-,13-;/m1./s1
InChIKeyMAYPJALAEFBJQU-OJERSXHUSA-N
XLogP1.49
TPSA87.58 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.38
LogP ≤ 51.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze (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 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
3-(5-Methylpyrimidin-2-yl)-11-propan-2-yl-8-oxa-3,11-diazaspiro[5.6]dodecane;2,2,2-trifluoroacetic acid
CID 118744745
[(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
(5aR,9aR)-8-(5-fluoropyrimidin-2-yl)-2,3,4,5a,6,7,9,9a-octahydropyrido[4,3-f][1,4]oxazepin-5-one;2,2,2-trifluoroacetic acid
CID 155830059
(5aR,9aS)-4-pyrimidin-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 155836588
(5aR,9aS)-4-(5-ethylpyrimidin-2-yl)-8-[(1-methylimidazol-2-yl)methyl]-2,3,5,5a,6,7,9,9a-octahydropyrido[4,3-f][1,4]oxazepine;2,2,2-trifluoroacetic acid
CID 155840219
8-(5-ethylpyrimidin-2-yl)-N,N-dimethyl-1-oxa-8-azaspiro[4.5]decan-3-amine;2,2,2-trifluoroacetic acid
CID 155844839
(5aR,9aS)-4-(5-ethylpyrimidin-2-yl)-8-methylsulfonyl-2,3,5,5a,6,7,9,9a-octahydropyrido[4,3-f][1,4]oxazepine;2,2,2-trifluoroacetic acid
CID 155846815
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

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CCc1cnc(N2CCO[C@@H]3CNCC[C@@H]3C2)nc1.O=C(O)C(F)(F)F.
What is the InChIKey of (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?
The InChIKey is MAYPJALAEFBJQU-OJERSXHUSA-N. The full InChI is InChI=1S/C14H22N4O.C2HF3O2/c1-2-11-7-16-14(17-8-11)18-5-6-19-13-9-15-4-3-12(13)10-18;3-2(4,5)1(6)7/h7-8,12-13,15H,2-6,9-10H2,1H3;(H,6,7)/t12-,13-;/m1./s1.
What are the key properties of (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?
(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 has a molecular weight of 376.38 g/mol, XLogP of 1.49, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 155844832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).