(4aR,8aS)-6-[6-[[6-[1-(trifluoromethyl)cyclopropyl]pyrimidin-4-yl]methyl]-2-azaspiro[3.3]heptane-2-carbonyl]-4,4a,5,7,8,8a-hexahydropyrido[4,3-b][1,4]oxazin-3-one

C23H28F3N5O3 — CID 170784698

IUPAC(4aR,8aS)-6-[6-[[6-[1-(trifluoromethyl)cyclopropyl]pyrimidin-4-yl]methyl]-2-azaspiro[3.3]heptane-2-carbonyl]-4,4a,5,7,8,8a-hexahydropyrido[4,3-b][1,4]oxazin-3-one
SMILESO=C1CO[C@H]2CCN(C(=O)N3CC4(CC(Cc5cc(C6(C(F)(F)F)CC6)ncn5)C4)C3)C[C@H]2N1
InChIInChI=1S/C23H28F3N5O3/c24-23(25,26)22(2-3-22)18-6-15(27-13-28-18)5-14-7-21(8-14)11-31(12-21)20(33)30-4-1-17-16(9-30)29-19(32)10-34-17/h6,13-14,16-17H,1-5,7-12H2,(H,29,32)/t16-,17+/m1/s1
InChIKeyJBGNJYIPJOORJP-SJORKVTESA-N
MW479.50 g/mol
LogP2.03
Rot. Bonds3

About (4aR,8aS)-6-[6-[[6-[1-(trifluoromethyl)cyclopropyl]pyrimidin-4-yl]methyl]-2-azaspiro[3.3]heptane-2-carbonyl]-4,4a,5,7,8,8a-hexahydropyrido[4,3-b][1,4]oxazin-3-one

(4aR,8aS)-6-[6-[[6-[1-(trifluoromethyl)cyclopropyl]pyrimidin-4-yl]methyl]-2-azaspiro[3.3]heptane-2-carbonyl]-4,4a,5,7,8,8a-hexahydropyrido[4,3-b][1,4]oxazin-3-one (PubChem CID 170784698) has the molecular formula C23H28F3N5O3 and a molecular weight of 479.50 g/mol. Its IUPAC name is (4aR,8aS)-6-[6-[[6-[1-(trifluoromethyl)cyclopropyl]pyrimidin-4-yl]methyl]-2-azaspiro[3.3]heptane-2-carbonyl]-4,4a,5,7,8,8a-hexahydropyrido[4,3-b][1,4]oxazin-3-one.

Molecular Properties

Compound Name(4aR,8aS)-6-[6-[[6-[1-(trifluoromethyl)cyclopropyl]pyrimidin-4-yl]methyl]-2-azaspiro[3.3]heptane-2-carbonyl]-4,4a,5,7,8,8a-hexahydropyrido[4,3-b][1,4]oxazin-3-one
PubChem CID170784698
Molecular FormulaC23H28F3N5O3
Molecular Weight479.50 g/mol
Exact Mass479.21
IUPAC Name(4aR,8aS)-6-[6-[[6-[1-(trifluoromethyl)cyclopropyl]pyrimidin-4-yl]methyl]-2-azaspiro[3.3]heptane-2-carbonyl]-4,4a,5,7,8,8a-hexahydropyrido[4,3-b][1,4]oxazin-3-one
SMILESO=C1CO[C@H]2CCN(C(=O)N3CC4(CC(Cc5cc(C6(C(F)(F)F)CC6)ncn5)C4)C3)C[C@H]2N1
InChIInChI=1S/C23H28F3N5O3/c24-23(25,26)22(2-3-22)18-6-15(27-13-28-18)5-14-7-21(8-14)11-31(12-21)20(33)30-4-1-17-16(9-30)29-19(32)10-34-17/h6,13-14,16-17H,1-5,7-12H2,(H,29,32)/t16-,17+/m1/s1
InChIKeyJBGNJYIPJOORJP-SJORKVTESA-N
XLogP2.03
TPSA87.66 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.50
LogP ≤ 52.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (4aR,8aS)-6-[6-[[6-[1-(trifluoromethyl)cyclopropyl]pyrimidin-4-yl]methyl]-2-azaspiro[3.3]heptane-2-carbonyl]-4,4a,5,7,8,8a-hexahydropyrido[4,3-b][1,4]oxazin-3-one with MolForge

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Related Compounds

(4aR,8aS)-6-[6-[[6-(trifluoromethyl)pyrimidin-4-yl]methyl]-2-azaspiro[3.3]heptane-2-carbonyl]-4,4a,5,7,8,8a-hexahydropyrido[4,3-b][1,4]oxazin-3-one
CID 170784725
(4aR,8aS)-6-[6-[[3-(trifluoromethyl)imidazo[1,2-a]pyrimidin-7-yl]methyl]-2-azaspiro[3.3]heptane-2-carbonyl]-4,4a,5,7,8,8a-hexahydropyrido[4,3-b][1,4]oxazin-3-one
CID 170784754
2-[(3R,4S)-3-(methylamino)-1-[6-[[4-[1-(trifluoromethyl)cyclopropyl]pyrimidin-2-yl]methyl]-2-azaspiro[3.3]heptane-2-carbonyl]piperidin-4-yl]oxyacetaldehyde
CID 170784791
(4aR,8aS)-6-[6-[[2-[1-(trifluoromethyl)cyclopropyl]pyrimidin-5-yl]methyl]-2-azaspiro[3.3]heptane-2-carbonyl]-4,4a,5,7,8,8a-hexahydropyrido[4,3-b][1,4]oxazin-3-one
CID 170784805
(4aR,8aS)-6-[6-[[4-[1-(trifluoromethyl)cyclopropyl]pyrimidin-2-yl]methyl]-2-azaspiro[3.3]heptane-2-carbonyl]-4,4a,5,7,8,8a-hexahydropyrido[4,3-b][1,4]oxazin-3-one
CID 170784993
(4aR,8aS)-6-[6-[[4-(trifluoromethyl)pyrimidin-2-yl]methyl]-2-azaspiro[3.3]heptane-2-carbonyl]-4,4a,5,7,8,8a-hexahydropyrido[4,3-b][1,4]oxazin-3-one
CID 170785040
(4aR,8aS)-6-[6-[[2-[1-(trifluoromethyl)cyclopropyl]pyrimidin-4-yl]methyl]-2-azaspiro[3.3]heptane-2-carbonyl]-4,4a,5,7,8,8a-hexahydropyrido[4,3-b][1,4]oxazin-3-one
CID 170785044
CID 170785060
CID 170785060
CID 170785079
CID 170785079
(4aR,8aS)-6-[6-[[2-(trifluoromethyl)pyrimidin-4-yl]methyl]-2-azaspiro[3.3]heptane-2-carbonyl]-4,4a,5,7,8,8a-hexahydropyrido[4,3-b][1,4]oxazin-3-one
CID 170785125
(2R)-2-[[6-(1-bicyclo[1.1.1]pentanyl)pyrimidin-4-yl]amino]-1-[(2S,3S)-2-methyl-3-(trifluoromethoxy)azetidin-1-yl]propan-1-one
CID 178126694
(4aS,8aS)-6-(4-tert-butylpyrimidin-2-yl)-4,4a,5,7,8,8a-hexahydropyrido[4,3-b][1,4]oxazin-3-one
CID 128726839

Frequently Asked Questions

What is the IUPAC name of (4aR,8aS)-6-[6-[[6-[1-(trifluoromethyl)cyclopropyl]pyrimidin-4-yl]methyl]-2-azaspiro[3.3]heptane-2-carbonyl]-4,4a,5,7,8,8a-hexahydropyrido[4,3-b][1,4]oxazin-3-one?
The IUPAC name of (4aR,8aS)-6-[6-[[6-[1-(trifluoromethyl)cyclopropyl]pyrimidin-4-yl]methyl]-2-azaspiro[3.3]heptane-2-carbonyl]-4,4a,5,7,8,8a-hexahydropyrido[4,3-b][1,4]oxazin-3-one (CID 170784698) is (4aR,8aS)-6-[6-[[6-[1-(trifluoromethyl)cyclopropyl]pyrimidin-4-yl]methyl]-2-azaspiro[3.3]heptane-2-carbonyl]-4,4a,5,7,8,8a-hexahydropyrido[4,3-b][1,4]oxazin-3-one.
What is the SMILES notation for (4aR,8aS)-6-[6-[[6-[1-(trifluoromethyl)cyclopropyl]pyrimidin-4-yl]methyl]-2-azaspiro[3.3]heptane-2-carbonyl]-4,4a,5,7,8,8a-hexahydropyrido[4,3-b][1,4]oxazin-3-one?
The canonical SMILES for (4aR,8aS)-6-[6-[[6-[1-(trifluoromethyl)cyclopropyl]pyrimidin-4-yl]methyl]-2-azaspiro[3.3]heptane-2-carbonyl]-4,4a,5,7,8,8a-hexahydropyrido[4,3-b][1,4]oxazin-3-one is O=C1CO[C@H]2CCN(C(=O)N3CC4(CC(Cc5cc(C6(C(F)(F)F)CC6)ncn5)C4)C3)C[C@H]2N1.
What is the InChIKey of (4aR,8aS)-6-[6-[[6-[1-(trifluoromethyl)cyclopropyl]pyrimidin-4-yl]methyl]-2-azaspiro[3.3]heptane-2-carbonyl]-4,4a,5,7,8,8a-hexahydropyrido[4,3-b][1,4]oxazin-3-one?
The InChIKey is JBGNJYIPJOORJP-SJORKVTESA-N. The full InChI is InChI=1S/C23H28F3N5O3/c24-23(25,26)22(2-3-22)18-6-15(27-13-28-18)5-14-7-21(8-14)11-31(12-21)20(33)30-4-1-17-16(9-30)29-19(32)10-34-17/h6,13-14,16-17H,1-5,7-12H2,(H,29,32)/t16-,17+/m1/s1.
What are the key properties of (4aR,8aS)-6-[6-[[6-[1-(trifluoromethyl)cyclopropyl]pyrimidin-4-yl]methyl]-2-azaspiro[3.3]heptane-2-carbonyl]-4,4a,5,7,8,8a-hexahydropyrido[4,3-b][1,4]oxazin-3-one?
(4aR,8aS)-6-[6-[[6-[1-(trifluoromethyl)cyclopropyl]pyrimidin-4-yl]methyl]-2-azaspiro[3.3]heptane-2-carbonyl]-4,4a,5,7,8,8a-hexahydropyrido[4,3-b][1,4]oxazin-3-one has a molecular weight of 479.50 g/mol, XLogP of 2.03, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4aR,8aS)-6-[6-[[6-[1-(trifluoromethyl)cyclopropyl]pyrimidin-4-yl]methyl]-2-azaspiro[3.3]heptane-2-carbonyl]-4,4a,5,7,8,8a-hexahydropyrido[4,3-b][1,4]oxazin-3-one is sourced from PubChem (CID 170784698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).