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

C18H27F3N4O4 — CID 155853336

IUPAC2-[(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
SMILESCCc1cnc(N2CCO[C@@H]3CN(CCO)CC[C@@H]3C2)nc1.O=C(O)C(F)(F)F
InChIInChI=1S/C16H26N4O2.C2HF3O2/c1-2-13-9-17-16(18-10-13)20-6-8-22-15-12-19(5-7-21)4-3-14(15)11-20;3-2(4,5)1(6)7/h9-10,14-15,21H,2-8,11-12H2,1H3;(H,6,7)/t14-,15-;/m1./s1
InChIKeyKGNRUIWYWHKLIJ-CTHHTMFSSA-N
MW420.43 g/mol
LogP1.19
Rot. Bonds4

About 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

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 (PubChem CID 155853336) has the molecular formula C18H27F3N4O4 and a molecular weight of 420.43 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-[(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
PubChem CID155853336
Molecular FormulaC18H27F3N4O4
Molecular Weight420.43 g/mol
Exact Mass420.20
IUPAC Name2-[(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
SMILESCCc1cnc(N2CCO[C@@H]3CN(CCO)CC[C@@H]3C2)nc1.O=C(O)C(F)(F)F
InChIInChI=1S/C16H26N4O2.C2HF3O2/c1-2-13-9-17-16(18-10-13)20-6-8-22-15-12-19(5-7-21)4-3-14(15)11-20;3-2(4,5)1(6)7/h9-10,14-15,21H,2-8,11-12H2,1H3;(H,6,7)/t14-,15-;/m1./s1
InChIKeyKGNRUIWYWHKLIJ-CTHHTMFSSA-N
XLogP1.19
TPSA99.02 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.43
LogP ≤ 51.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 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 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
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
[(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
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
3-Methyl-11-pyrimidin-2-yl-8-oxa-3,11-diazaspiro[5.6]dodecane;bis(2,2,2-trifluoroacetic acid)
CID 155836484

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCc1cnc(N2CCO[C@@H]3CN(CCO)CC[C@@H]3C2)nc1.O=C(O)C(F)(F)F.
What is the InChIKey of 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?
The InChIKey is KGNRUIWYWHKLIJ-CTHHTMFSSA-N. The full InChI is InChI=1S/C16H26N4O2.C2HF3O2/c1-2-13-9-17-16(18-10-13)20-6-8-22-15-12-19(5-7-21)4-3-14(15)11-20;3-2(4,5)1(6)7/h9-10,14-15,21H,2-8,11-12H2,1H3;(H,6,7)/t14-,15-;/m1./s1.
What are the key properties of 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?
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 has a molecular weight of 420.43 g/mol, XLogP of 1.19, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 155853336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).