(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

C21H29F3N6O3 — CID 155840219

IUPAC(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
SMILESCCc1cnc(N2CCO[C@@H]3CN(Cc4nccn4C)CC[C@@H]3C2)nc1.O=C(O)C(F)(F)F
InChIInChI=1S/C19H28N6O.C2HF3O2/c1-3-15-10-21-19(22-11-15)25-8-9-26-17-13-24(6-4-16(17)12-25)14-18-20-5-7-23(18)2;3-2(4,5)1(6)7/h5,7,10-11,16-17H,3-4,6,8-9,12-14H2,1-2H3;(H,6,7)/t16-,17-;/m1./s1
InChIKeyMCERARXCAGOTOG-GBNZRNLASA-N
MW470.50 g/mol
LogP2.13
Rot. Bonds4

About (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

(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 (PubChem CID 155840219) has the molecular formula C21H29F3N6O3 and a molecular weight of 470.50 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID155840219
Molecular FormulaC21H29F3N6O3
Molecular Weight470.50 g/mol
Exact Mass470.23
IUPAC Name(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
SMILESCCc1cnc(N2CCO[C@@H]3CN(Cc4nccn4C)CC[C@@H]3C2)nc1.O=C(O)C(F)(F)F
InChIInChI=1S/C19H28N6O.C2HF3O2/c1-3-15-10-21-19(22-11-15)25-8-9-26-17-13-24(6-4-16(17)12-25)14-18-20-5-7-23(18)2;3-2(4,5)1(6)7/h5,7,10-11,16-17H,3-4,6,8-9,12-14H2,1-2H3;(H,6,7)/t16-,17-;/m1./s1
InChIKeyMCERARXCAGOTOG-GBNZRNLASA-N
XLogP2.13
TPSA96.61 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.50
LogP ≤ 52.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze (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 with MolForge

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Related Compounds

(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
2-[(1-Methylimidazol-2-yl)methyl]-11-pyrimidin-2-yl-8-oxa-2,11-diazaspiro[5.6]dodecane;2,2,2-trifluoroacetic acid
CID 155838927
9-[(1-Methylimidazol-2-yl)methyl]-4-pyrimidin-2-yl-1-oxa-4,9-diazaspiro[5.5]undecane;2,2,2-trifluoroacetic acid
CID 155840489
(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-[(1-Methylimidazol-2-yl)methyl]-10-(5-methylpyrimidin-2-yl)-7-oxa-2,10-diazaspiro[4.6]undecane;tris(2,2,2-trifluoroacetic acid)
CID 155846787
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
8-[(1-Methylimidazol-2-yl)methyl]-4-pyrimidin-2-yl-2,3,5,5a,6,7,9,9a-octahydropyrido[4,3-f][1,4]oxazepine;2,2,2-trifluoroacetic acid
CID 155854502
(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
8-(5-Fluoropyrimidin-2-yl)-4-[(1-methylimidazol-2-yl)methyl]-1-oxa-4,8-diazaspiro[5.5]undecane;2,2,2-trifluoroacetic acid
CID 155855454
(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
4-[[8-(5-Fluoropyrimidin-2-yl)-5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepin-6-yl]methyl]morpholine;2,2,2-trifluoroacetic acid
CID 155864212

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CCc1cnc(N2CCO[C@@H]3CN(Cc4nccn4C)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-[(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?
The InChIKey is MCERARXCAGOTOG-GBNZRNLASA-N. The full InChI is InChI=1S/C19H28N6O.C2HF3O2/c1-3-15-10-21-19(22-11-15)25-8-9-26-17-13-24(6-4-16(17)12-25)14-18-20-5-7-23(18)2;3-2(4,5)1(6)7/h5,7,10-11,16-17H,3-4,6,8-9,12-14H2,1-2H3;(H,6,7)/t16-,17-;/m1./s1.
What are the key properties of (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?
(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 has a molecular weight of 470.50 g/mol, XLogP of 2.13, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 155840219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).