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

C22H30F6N4O5 — CID 171672533

IUPAC(5aR,9aS)-8-(cyclopropylmethyl)-4-(5-ethylpyrimidin-2-yl)-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(CC4CC4)CC[C@@H]3C2)nc1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C18H28N4O.2C2HF3O2/c1-2-14-9-19-18(20-10-14)22-7-8-23-17-13-21(11-15-3-4-15)6-5-16(17)12-22;2*3-2(4,5)1(6)7/h9-10,15-17H,2-8,11-13H2,1H3;2*(H,6,7)/t16-,17-;;/m1../s1
InChIKeyLCLJLNGWGRRLAP-QAPNYFPESA-N
MW544.49 g/mol
LogP3.24
Rot. Bonds4

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

(5aR,9aS)-8-(cyclopropylmethyl)-4-(5-ethylpyrimidin-2-yl)-2,3,5,5a,6,7,9,9a-octahydropyrido[4,3-f][1,4]oxazepine;bis(2,2,2-trifluoroacetic acid) (PubChem CID 171672533) has the molecular formula C22H30F6N4O5 and a molecular weight of 544.49 g/mol. Its IUPAC name is (5aR,9aS)-8-(cyclopropylmethyl)-4-(5-ethylpyrimidin-2-yl)-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)-8-(cyclopropylmethyl)-4-(5-ethylpyrimidin-2-yl)-2,3,5,5a,6,7,9,9a-octahydropyrido[4,3-f][1,4]oxazepine;bis(2,2,2-trifluoroacetic acid)
PubChem CID171672533
Molecular FormulaC22H30F6N4O5
Molecular Weight544.49 g/mol
Exact Mass544.21
IUPAC Name(5aR,9aS)-8-(cyclopropylmethyl)-4-(5-ethylpyrimidin-2-yl)-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(CC4CC4)CC[C@@H]3C2)nc1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C18H28N4O.2C2HF3O2/c1-2-14-9-19-18(20-10-14)22-7-8-23-17-13-21(11-15-3-4-15)6-5-16(17)12-22;2*3-2(4,5)1(6)7/h9-10,15-17H,2-8,11-13H2,1H3;2*(H,6,7)/t16-,17-;;/m1../s1
InChIKeyLCLJLNGWGRRLAP-QAPNYFPESA-N
XLogP3.24
TPSA116.09 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500544.49
LogP ≤ 53.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze (5aR,9aS)-8-(cyclopropylmethyl)-4-(5-ethylpyrimidin-2-yl)-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
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
[(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
8-(5-Ethylpyrimidin-2-yl)-3-morpholin-4-yl-1-oxa-8-azaspiro[4.5]decane;2,2,2-trifluoroacetic acid
CID 155839747
(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
(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

Frequently Asked Questions

What is the IUPAC name of (5aR,9aS)-8-(cyclopropylmethyl)-4-(5-ethylpyrimidin-2-yl)-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)-8-(cyclopropylmethyl)-4-(5-ethylpyrimidin-2-yl)-2,3,5,5a,6,7,9,9a-octahydropyrido[4,3-f][1,4]oxazepine;bis(2,2,2-trifluoroacetic acid) (CID 171672533) is (5aR,9aS)-8-(cyclopropylmethyl)-4-(5-ethylpyrimidin-2-yl)-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)-8-(cyclopropylmethyl)-4-(5-ethylpyrimidin-2-yl)-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)-8-(cyclopropylmethyl)-4-(5-ethylpyrimidin-2-yl)-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(CC4CC4)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)-8-(cyclopropylmethyl)-4-(5-ethylpyrimidin-2-yl)-2,3,5,5a,6,7,9,9a-octahydropyrido[4,3-f][1,4]oxazepine;bis(2,2,2-trifluoroacetic acid)?
The InChIKey is LCLJLNGWGRRLAP-QAPNYFPESA-N. The full InChI is InChI=1S/C18H28N4O.2C2HF3O2/c1-2-14-9-19-18(20-10-14)22-7-8-23-17-13-21(11-15-3-4-15)6-5-16(17)12-22;2*3-2(4,5)1(6)7/h9-10,15-17H,2-8,11-13H2,1H3;2*(H,6,7)/t16-,17-;;/m1../s1.
What are the key properties of (5aR,9aS)-8-(cyclopropylmethyl)-4-(5-ethylpyrimidin-2-yl)-2,3,5,5a,6,7,9,9a-octahydropyrido[4,3-f][1,4]oxazepine;bis(2,2,2-trifluoroacetic acid)?
(5aR,9aS)-8-(cyclopropylmethyl)-4-(5-ethylpyrimidin-2-yl)-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 544.49 g/mol, XLogP of 3.24, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (5aR,9aS)-8-(cyclopropylmethyl)-4-(5-ethylpyrimidin-2-yl)-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 171672533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).