(4aR,8aS)-6-[7-[[2-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-6-yl]methyl]-2-azaspiro[3.5]nonane-2-carbonyl]-4,4a,5,7,8,8a-hexahydropyrido[4,3-b][1,4]oxazin-3-one

C24H33F3N6O3 — CID 170785027

IUPAC(4aR,8aS)-6-[7-[[2-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-6-yl]methyl]-2-azaspiro[3.5]nonane-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(CCC(CC5CNc6cc(C(F)(F)F)nn6C5)CC4)C3)C[C@H]2N1
InChIInChI=1S/C24H33F3N6O3/c25-24(26,27)19-8-20-28-9-16(10-33(20)30-19)7-15-1-4-23(5-2-15)13-32(14-23)22(35)31-6-3-18-17(11-31)29-21(34)12-36-18/h8,15-18,28H,1-7,9-14H2,(H,29,34)/t16?,17-,18+/m1/s1
InChIKeyBAXQRQKTDJGBOR-RWZMTBSZSA-N
MW510.56 g/mol
LogP2.54
Rot. Bonds2

About (4aR,8aS)-6-[7-[[2-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-6-yl]methyl]-2-azaspiro[3.5]nonane-2-carbonyl]-4,4a,5,7,8,8a-hexahydropyrido[4,3-b][1,4]oxazin-3-one

(4aR,8aS)-6-[7-[[2-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-6-yl]methyl]-2-azaspiro[3.5]nonane-2-carbonyl]-4,4a,5,7,8,8a-hexahydropyrido[4,3-b][1,4]oxazin-3-one (PubChem CID 170785027) has the molecular formula C24H33F3N6O3 and a molecular weight of 510.56 g/mol. Its IUPAC name is (4aR,8aS)-6-[7-[[2-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-6-yl]methyl]-2-azaspiro[3.5]nonane-2-carbonyl]-4,4a,5,7,8,8a-hexahydropyrido[4,3-b][1,4]oxazin-3-one.

Molecular Properties

Compound Name(4aR,8aS)-6-[7-[[2-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-6-yl]methyl]-2-azaspiro[3.5]nonane-2-carbonyl]-4,4a,5,7,8,8a-hexahydropyrido[4,3-b][1,4]oxazin-3-one
PubChem CID170785027
Molecular FormulaC24H33F3N6O3
Molecular Weight510.56 g/mol
Exact Mass510.26
IUPAC Name(4aR,8aS)-6-[7-[[2-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-6-yl]methyl]-2-azaspiro[3.5]nonane-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(CCC(CC5CNc6cc(C(F)(F)F)nn6C5)CC4)C3)C[C@H]2N1
InChIInChI=1S/C24H33F3N6O3/c25-24(26,27)19-8-20-28-9-16(10-33(20)30-19)7-15-1-4-23(5-2-15)13-32(14-23)22(35)31-6-3-18-17(11-31)29-21(34)12-36-18/h8,15-18,28H,1-7,9-14H2,(H,29,34)/t16?,17-,18+/m1/s1
InChIKeyBAXQRQKTDJGBOR-RWZMTBSZSA-N
XLogP2.54
TPSA91.73 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500510.56
LogP ≤ 52.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze (4aR,8aS)-6-[7-[[2-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-6-yl]methyl]-2-azaspiro[3.5]nonane-2-carbonyl]-4,4a,5,7,8,8a-hexahydropyrido[4,3-b][1,4]oxazin-3-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (4aR,8aS)-6-[7-[[2-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-6-yl]methyl]-2-azaspiro[3.5]nonane-2-carbonyl]-4,4a,5,7,8,8a-hexahydropyrido[4,3-b][1,4]oxazin-3-one?
The IUPAC name of (4aR,8aS)-6-[7-[[2-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-6-yl]methyl]-2-azaspiro[3.5]nonane-2-carbonyl]-4,4a,5,7,8,8a-hexahydropyrido[4,3-b][1,4]oxazin-3-one (CID 170785027) is (4aR,8aS)-6-[7-[[2-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-6-yl]methyl]-2-azaspiro[3.5]nonane-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-[7-[[2-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-6-yl]methyl]-2-azaspiro[3.5]nonane-2-carbonyl]-4,4a,5,7,8,8a-hexahydropyrido[4,3-b][1,4]oxazin-3-one?
The canonical SMILES for (4aR,8aS)-6-[7-[[2-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-6-yl]methyl]-2-azaspiro[3.5]nonane-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(CCC(CC5CNc6cc(C(F)(F)F)nn6C5)CC4)C3)C[C@H]2N1.
What is the InChIKey of (4aR,8aS)-6-[7-[[2-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-6-yl]methyl]-2-azaspiro[3.5]nonane-2-carbonyl]-4,4a,5,7,8,8a-hexahydropyrido[4,3-b][1,4]oxazin-3-one?
The InChIKey is BAXQRQKTDJGBOR-RWZMTBSZSA-N. The full InChI is InChI=1S/C24H33F3N6O3/c25-24(26,27)19-8-20-28-9-16(10-33(20)30-19)7-15-1-4-23(5-2-15)13-32(14-23)22(35)31-6-3-18-17(11-31)29-21(34)12-36-18/h8,15-18,28H,1-7,9-14H2,(H,29,34)/t16?,17-,18+/m1/s1.
What are the key properties of (4aR,8aS)-6-[7-[[2-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-6-yl]methyl]-2-azaspiro[3.5]nonane-2-carbonyl]-4,4a,5,7,8,8a-hexahydropyrido[4,3-b][1,4]oxazin-3-one?
(4aR,8aS)-6-[7-[[2-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-6-yl]methyl]-2-azaspiro[3.5]nonane-2-carbonyl]-4,4a,5,7,8,8a-hexahydropyrido[4,3-b][1,4]oxazin-3-one has a molecular weight of 510.56 g/mol, XLogP of 2.54, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4aR,8aS)-6-[7-[[2-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-6-yl]methyl]-2-azaspiro[3.5]nonane-2-carbonyl]-4,4a,5,7,8,8a-hexahydropyrido[4,3-b][1,4]oxazin-3-one is sourced from PubChem (CID 170785027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).