(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

C20H29F3N4O3 — CID 155862987

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;2,2,2-trifluoroacetic acid
SMILESCCc1cnc(N2CCO[C@@H]3CN(CC4CC4)CC[C@@H]3C2)nc1.O=C(O)C(F)(F)F
InChIInChI=1S/C18H28N4O.C2HF3O2/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;3-2(4,5)1(6)7/h9-10,15-17H,2-8,11-13H2,1H3;(H,6,7)/t16-,17-;/m1./s1
InChIKeyXTPYKYOULCHBEH-GBNZRNLASA-N
MW430.47 g/mol
LogP2.61
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;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;2,2,2-trifluoroacetic acid (PubChem CID 155862987) has the molecular formula C20H29F3N4O3 and a molecular weight of 430.47 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;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;2,2,2-trifluoroacetic acid
PubChem CID155862987
Molecular FormulaC20H29F3N4O3
Molecular Weight430.47 g/mol
Exact Mass430.22
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;2,2,2-trifluoroacetic acid
SMILESCCc1cnc(N2CCO[C@@H]3CN(CC4CC4)CC[C@@H]3C2)nc1.O=C(O)C(F)(F)F
InChIInChI=1S/C18H28N4O.C2HF3O2/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;3-2(4,5)1(6)7/h9-10,15-17H,2-8,11-13H2,1H3;(H,6,7)/t16-,17-;/m1./s1
InChIKeyXTPYKYOULCHBEH-GBNZRNLASA-N
XLogP2.61
TPSA78.79 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.47
LogP ≤ 52.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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;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
3-(5-Methylpyrimidin-2-yl)-11-propan-2-yl-8-oxa-3,11-diazaspiro[5.6]dodecane;2,2,2-trifluoroacetic acid
CID 118744745
[1-[5-(Trifluoromethyl)pyrimidin-2-yl]piperidin-4-yl] cyclopropanecarboxylate
CID 174218099
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
3-Methyl-11-pyrimidin-2-yl-8-oxa-3,11-diazaspiro[5.6]dodecane;bis(2,2,2-trifluoroacetic acid)
CID 155836484
(5aR,9aS)-4-pyrimidin-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 155836588
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
N,N-dimethyl-8-(5-methylpyrimidin-2-yl)-1-oxa-8-azaspiro[4.5]decan-3-amine;2,2,2-trifluoroacetic acid
CID 155840370

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;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;2,2,2-trifluoroacetic acid (CID 155862987) 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;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;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;2,2,2-trifluoroacetic acid is CCc1cnc(N2CCO[C@@H]3CN(CC4CC4)CC[C@@H]3C2)nc1.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;2,2,2-trifluoroacetic acid?
The InChIKey is XTPYKYOULCHBEH-GBNZRNLASA-N. The full InChI is InChI=1S/C18H28N4O.C2HF3O2/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;3-2(4,5)1(6)7/h9-10,15-17H,2-8,11-13H2,1H3;(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;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;2,2,2-trifluoroacetic acid has a molecular weight of 430.47 g/mol, XLogP of 2.61, 4 rotatable bonds, 1 hydrogen bond donors, and 6 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;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155862987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).