(5aR,9aS)-4-(5-ethylpyrimidin-2-yl)-8-(1,3-thiazol-2-ylmethyl)-2,3,5,5a,6,7,9,9a-octahydropyrido[4,3-f][1,4]oxazepine;2,2,2-trifluoroacetic acid

C20H26F3N5O3S — CID 155840275

IUPAC(5aR,9aS)-4-(5-ethylpyrimidin-2-yl)-8-(1,3-thiazol-2-ylmethyl)-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(Cc4nccs4)CC[C@@H]3C2)nc1.O=C(O)C(F)(F)F
InChIInChI=1S/C18H25N5OS.C2HF3O2/c1-2-14-9-20-18(21-10-14)23-6-7-24-16-12-22(5-3-15(16)11-23)13-17-19-4-8-25-17;3-2(4,5)1(6)7/h4,8-10,15-16H,2-3,5-7,11-13H2,1H3;(H,6,7)/t15-,16-;/m1./s1
InChIKeyFVLXTXIIUJBCNG-QNBGGDODSA-N
MW473.52 g/mol
LogP2.86
Rot. Bonds4

About (5aR,9aS)-4-(5-ethylpyrimidin-2-yl)-8-(1,3-thiazol-2-ylmethyl)-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-(1,3-thiazol-2-ylmethyl)-2,3,5,5a,6,7,9,9a-octahydropyrido[4,3-f][1,4]oxazepine;2,2,2-trifluoroacetic acid (PubChem CID 155840275) has the molecular formula C20H26F3N5O3S and a molecular weight of 473.52 g/mol. Its IUPAC name is (5aR,9aS)-4-(5-ethylpyrimidin-2-yl)-8-(1,3-thiazol-2-ylmethyl)-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-(1,3-thiazol-2-ylmethyl)-2,3,5,5a,6,7,9,9a-octahydropyrido[4,3-f][1,4]oxazepine;2,2,2-trifluoroacetic acid
PubChem CID155840275
Molecular FormulaC20H26F3N5O3S
Molecular Weight473.52 g/mol
Exact Mass473.17
IUPAC Name(5aR,9aS)-4-(5-ethylpyrimidin-2-yl)-8-(1,3-thiazol-2-ylmethyl)-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(Cc4nccs4)CC[C@@H]3C2)nc1.O=C(O)C(F)(F)F
InChIInChI=1S/C18H25N5OS.C2HF3O2/c1-2-14-9-20-18(21-10-14)23-6-7-24-16-12-22(5-3-15(16)11-23)13-17-19-4-8-25-17;3-2(4,5)1(6)7/h4,8-10,15-16H,2-3,5-7,11-13H2,1H3;(H,6,7)/t15-,16-;/m1./s1
InChIKeyFVLXTXIIUJBCNG-QNBGGDODSA-N
XLogP2.86
TPSA91.68 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.52
LogP ≤ 52.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze (5aR,9aS)-4-(5-ethylpyrimidin-2-yl)-8-(1,3-thiazol-2-ylmethyl)-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

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
(5aR,9aS)-4-(pyridin-3-ylmethyl)-8-(thiophen-2-ylmethyl)-2,3,5,5a,6,7,9,9a-octahydropyrido[4,3-f][1,4]oxazepine;tris(2,2,2-trifluoroacetic acid)
CID 155845201
(5aR,9aS)-4-(pyridin-3-ylmethyl)-8-(1,3-thiazol-2-ylmethyl)-2,3,5,5a,6,7,9,9a-octahydropyrido[4,3-f][1,4]oxazepine
CID 97403395
(5aR,9aR)-4-(pyridin-4-ylmethyl)-8-(1,3-thiazol-2-ylmethyl)-3,5a,6,7,9,9a-hexahydro-2H-pyrido[4,3-f][1,4]oxazepin-5-one;tris(2,2,2-trifluoroacetic acid)
CID 155831936
[(5aR,9aS)-4-(5-ethylpyrimidin-2-yl)-2,3,5,5a,6,7,9,9a-octahydropyrido[4,3-f][1,4]oxazepin-8-yl]-(3-methylcyclobutyl)methanone
CID 131690974
4-(cyclopropylmethyl)-8-(5-ethylpyrimidin-2-yl)-2,3,5,5a,6,7,9,9a-octahydropyrido[4,3-f][1,4]oxazepine
CID 131648737
(5aS,9aR)-4-(cyclopropylmethyl)-8-(5-ethylpyrimidin-2-yl)-2,3,5,5a,6,7,9,9a-octahydropyrido[4,3-f][1,4]oxazepine
CID 124914002
(2S,3aS,7aR)-N-(cyclopropylmethyl)-6-(1,3-thiazol-2-ylmethyl)-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridine-2-carboxamide;2,2,2-trifluoroacetic acid
CID 155845032
[(5aR,9aS)-4-(5-ethylpyrimidin-2-yl)-2,3,5,5a,6,7,9,9a-octahydropyrido[4,3-f][1,4]oxazepin-8-yl]-(1H-pyrrol-3-yl)methanone
CID 131691098
(5aR,9aS)-4-ethyl-8-[(2-methoxy-3-pyridinyl)methyl]-2,3,5,5a,6,7,9,9a-octahydropyrido[4,3-f][1,4]oxazepine;bis(2,2,2-trifluoroacetic acid)
CID 171693225
4-pyrimidin-2-yl-8-(thiophen-3-ylmethyl)-2,3,5,5a,6,7,9,9a-octahydropyrido[4,3-f][1,4]oxazepine
CID 131659151
N-[[(3S,3aR,7aR)-5-(1,3-thiazol-2-ylmethyl)-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-3-yl]methyl]cyclopropanecarboxamide;2,2,2-trifluoroacetic acid
CID 171673262

Frequently Asked Questions

What is the IUPAC name of (5aR,9aS)-4-(5-ethylpyrimidin-2-yl)-8-(1,3-thiazol-2-ylmethyl)-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-(1,3-thiazol-2-ylmethyl)-2,3,5,5a,6,7,9,9a-octahydropyrido[4,3-f][1,4]oxazepine;2,2,2-trifluoroacetic acid (CID 155840275) is (5aR,9aS)-4-(5-ethylpyrimidin-2-yl)-8-(1,3-thiazol-2-ylmethyl)-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-(1,3-thiazol-2-ylmethyl)-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-(1,3-thiazol-2-ylmethyl)-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(Cc4nccs4)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-(1,3-thiazol-2-ylmethyl)-2,3,5,5a,6,7,9,9a-octahydropyrido[4,3-f][1,4]oxazepine;2,2,2-trifluoroacetic acid?
The InChIKey is FVLXTXIIUJBCNG-QNBGGDODSA-N. The full InChI is InChI=1S/C18H25N5OS.C2HF3O2/c1-2-14-9-20-18(21-10-14)23-6-7-24-16-12-22(5-3-15(16)11-23)13-17-19-4-8-25-17;3-2(4,5)1(6)7/h4,8-10,15-16H,2-3,5-7,11-13H2,1H3;(H,6,7)/t15-,16-;/m1./s1.
What are the key properties of (5aR,9aS)-4-(5-ethylpyrimidin-2-yl)-8-(1,3-thiazol-2-ylmethyl)-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-(1,3-thiazol-2-ylmethyl)-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 473.52 g/mol, XLogP of 2.86, 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-(1,3-thiazol-2-ylmethyl)-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 155840275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).