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

C19H26F6N4O5 — CID 171686064

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;bis(2,2,2-trifluoroacetic acid)
SMILESCCc1cnc(N2CCO[C@@H]3CN(C)CC[C@@H]3C2)nc1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C15H24N4O.2C2HF3O2/c1-3-12-8-16-15(17-9-12)19-6-7-20-14-11-18(2)5-4-13(14)10-19;2*3-2(4,5)1(6)7/h8-9,13-14H,3-7,10-11H2,1-2H3;2*(H,6,7)/t13-,14-;;/m1../s1
InChIKeyAXMHAPKGEWCARU-KFWOVWKUSA-N
MW504.43 g/mol
LogP2.46
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;bis(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;bis(2,2,2-trifluoroacetic acid) (PubChem CID 171686064) has the molecular formula C19H26F6N4O5 and a molecular weight of 504.43 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;bis(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;bis(2,2,2-trifluoroacetic acid)
PubChem CID171686064
Molecular FormulaC19H26F6N4O5
Molecular Weight504.43 g/mol
Exact Mass504.18
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;bis(2,2,2-trifluoroacetic acid)
SMILESCCc1cnc(N2CCO[C@@H]3CN(C)CC[C@@H]3C2)nc1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C15H24N4O.2C2HF3O2/c1-3-12-8-16-15(17-9-12)19-6-7-20-14-11-18(2)5-4-13(14)10-19;2*3-2(4,5)1(6)7/h8-9,13-14H,3-7,10-11H2,1-2H3;2*(H,6,7)/t13-,14-;;/m1../s1
InChIKeyAXMHAPKGEWCARU-KFWOVWKUSA-N
XLogP2.46
TPSA116.09 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500504.43
LogP ≤ 52.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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;bis(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
[(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
2-[[(7R,8aS)-2-(5-methylpyrimidin-2-yl)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-7-yl]oxy]-N,N-dimethylethanamine;tris(2,2,2-trifluoroacetic acid)
CID 155823729
4-(5-fluoropyrimidin-2-yl)-N,N-dimethyl-1-oxa-4,9-diazaspiro[5.5]undecane-9-carboxamide;2,2,2-trifluoroacetic acid
CID 155824730
(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

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;bis(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;bis(2,2,2-trifluoroacetic acid) (CID 171686064) 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;bis(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;bis(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;bis(2,2,2-trifluoroacetic acid) is CCc1cnc(N2CCO[C@@H]3CN(C)CC[C@@H]3C2)nc1.O=C(O)C(F)(F)F.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;bis(2,2,2-trifluoroacetic acid)?
The InChIKey is AXMHAPKGEWCARU-KFWOVWKUSA-N. The full InChI is InChI=1S/C15H24N4O.2C2HF3O2/c1-3-12-8-16-15(17-9-12)19-6-7-20-14-11-18(2)5-4-13(14)10-19;2*3-2(4,5)1(6)7/h8-9,13-14H,3-7,10-11H2,1-2H3;2*(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;bis(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;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 504.43 g/mol, XLogP of 2.46, 2 rotatable bonds, 2 hydrogen bond donors, and 7 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;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 171686064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).