(4S,7S)-8-[2-(3,4-dichlorophenyl)acetyl]-4-[[(8S)-8-hydroxy-6-azaspiro[2.5]octan-6-yl]methyl]-7-methyl-2,3,4,7,9,9a-hexahydropyrazino[2,1-b][1,3]oxazin-6-one

C24H31Cl2N3O4 — CID 58219404

IUPAC(4S,7S)-8-[2-(3,4-dichlorophenyl)acetyl]-4-[[(8S)-8-hydroxy-6-azaspiro[2.5]octan-6-yl]methyl]-7-methyl-2,3,4,7,9,9a-hexahydropyrazino[2,1-b][1,3]oxazin-6-one
SMILESC[C@H]1C(=O)N2C(CN1C(=O)Cc1ccc(Cl)c(Cl)c1)OCC[C@H]2CN1CCC2(CC2)[C@H](O)C1
InChIInChI=1S/C24H31Cl2N3O4/c1-15-23(32)29-17(12-27-8-7-24(5-6-24)20(30)13-27)4-9-33-22(29)14-28(15)21(31)11-16-2-3-18(25)19(26)10-16/h2-3,10,15,17,20,22,30H,4-9,11-14H2,1H3/t15-,17-,20+,22?/m0/s1
InChIKeyXYLTVTQXOBQYAX-BUQZIYKDSA-N
MW496.44 g/mol
LogP2.56
Rot. Bonds4

About (4S,7S)-8-[2-(3,4-dichlorophenyl)acetyl]-4-[[(8S)-8-hydroxy-6-azaspiro[2.5]octan-6-yl]methyl]-7-methyl-2,3,4,7,9,9a-hexahydropyrazino[2,1-b][1,3]oxazin-6-one

(4S,7S)-8-[2-(3,4-dichlorophenyl)acetyl]-4-[[(8S)-8-hydroxy-6-azaspiro[2.5]octan-6-yl]methyl]-7-methyl-2,3,4,7,9,9a-hexahydropyrazino[2,1-b][1,3]oxazin-6-one (PubChem CID 58219404) has the molecular formula C24H31Cl2N3O4 and a molecular weight of 496.44 g/mol. Its IUPAC name is (4S,7S)-8-[2-(3,4-dichlorophenyl)acetyl]-4-[[(8S)-8-hydroxy-6-azaspiro[2.5]octan-6-yl]methyl]-7-methyl-2,3,4,7,9,9a-hexahydropyrazino[2,1-b][1,3]oxazin-6-one.

Molecular Properties

Compound Name(4S,7S)-8-[2-(3,4-dichlorophenyl)acetyl]-4-[[(8S)-8-hydroxy-6-azaspiro[2.5]octan-6-yl]methyl]-7-methyl-2,3,4,7,9,9a-hexahydropyrazino[2,1-b][1,3]oxazin-6-one
PubChem CID58219404
Molecular FormulaC24H31Cl2N3O4
Molecular Weight496.44 g/mol
Exact Mass495.17
IUPAC Name(4S,7S)-8-[2-(3,4-dichlorophenyl)acetyl]-4-[[(8S)-8-hydroxy-6-azaspiro[2.5]octan-6-yl]methyl]-7-methyl-2,3,4,7,9,9a-hexahydropyrazino[2,1-b][1,3]oxazin-6-one
SMILESC[C@H]1C(=O)N2C(CN1C(=O)Cc1ccc(Cl)c(Cl)c1)OCC[C@H]2CN1CCC2(CC2)[C@H](O)C1
InChIInChI=1S/C24H31Cl2N3O4/c1-15-23(32)29-17(12-27-8-7-24(5-6-24)20(30)13-27)4-9-33-22(29)14-28(15)21(31)11-16-2-3-18(25)19(26)10-16/h2-3,10,15,17,20,22,30H,4-9,11-14H2,1H3/t15-,17-,20+,22?/m0/s1
InChIKeyXYLTVTQXOBQYAX-BUQZIYKDSA-N
XLogP2.56
TPSA73.32 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.44
LogP ≤ 52.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (4S,7S)-8-[2-(3,4-dichlorophenyl)acetyl]-4-[[(8S)-8-hydroxy-6-azaspiro[2.5]octan-6-yl]methyl]-7-methyl-2,3,4,7,9,9a-hexahydropyrazino[2,1-b][1,3]oxazin-6-one with MolForge

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Related Compounds

2-(3,4-dichlorophenyl)-1-[2-[(3-hydroxypiperidin-1-yl)methyl]piperidin-1-yl]ethanone
CID 67902834
2-(3,4-dichlorophenyl)-1-[2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]ethanone
CID 558418
2-(3,4-dichlorophenyl)-1-[2-(pyrrolidin-1-ylmethyl)piperidin-1-yl]ethanone;hydrochloride
CID 11315337
N-(3-chlorophenyl)-3-[2-(8-hydroxy-6-azaspiro[2.5]octan-6-yl)ethyl]-6-methyl-5-oxo-3,6,8,8a-tetrahydro-2H-[1,3]oxazolo[3,2-a]pyrazine-7-carboxamide
CID 76706498
N-(3,4-dichlorophenyl)-4-[2-(8-hydroxy-6-azaspiro[2.5]octan-6-yl)ethyl]-7-methyl-6-oxo-1,3,4,7,9,9a-hexahydropyrazino[2,1-c][1,4]oxazine-8-carboxamide
CID 75628384
(2S)-N-(3,4-dichlorophenyl)-4-[3-[(8S)-8-hydroxy-6-azaspiro[2.5]octan-6-yl]propyl]-2-methyl-3-oxopiperazine-1-carboxamide
CID 44612134
methyl (3S,6S)-1-[2-(3,4-dichlorophenyl)acetyl]-6-(pyrrolidin-1-ylmethyl)piperidine-3-carboxylate;hydrochloride
CID 161201600
2-(3,4-dichlorophenyl)-1-[(2R,3R)-3-hydroxy-2-(pyrrolidin-1-ylmethyl)piperidin-1-yl]ethanone;hydrochloride
CID 67916658
4-[2-(3,4-dichlorophenyl)acetyl]-3-(pyrrolidin-1-ylmethyl)piperazine-1-sulfonamide;hydrochloride
CID 22707199
2-(3,4-dichlorophenyl)-1-[(2R)-4-methylsulfonyl-2-(pyrrolidin-1-ylmethyl)piperazin-1-yl]ethanone
CID 15432851
(Z)-but-2-enedioic acid;1-[[1-[2-(3,4-dichlorophenyl)acetyl]piperidin-2-yl]methyl]piperidin-4-one
CID 70383296
2-(3,4-dichlorophenyl)-1-[(3R,4R)-3,4-dihydroxy-4-methylpiperidin-1-yl]ethanone
CID 133128631

Frequently Asked Questions

What is the IUPAC name of (4S,7S)-8-[2-(3,4-dichlorophenyl)acetyl]-4-[[(8S)-8-hydroxy-6-azaspiro[2.5]octan-6-yl]methyl]-7-methyl-2,3,4,7,9,9a-hexahydropyrazino[2,1-b][1,3]oxazin-6-one?
The IUPAC name of (4S,7S)-8-[2-(3,4-dichlorophenyl)acetyl]-4-[[(8S)-8-hydroxy-6-azaspiro[2.5]octan-6-yl]methyl]-7-methyl-2,3,4,7,9,9a-hexahydropyrazino[2,1-b][1,3]oxazin-6-one (CID 58219404) is (4S,7S)-8-[2-(3,4-dichlorophenyl)acetyl]-4-[[(8S)-8-hydroxy-6-azaspiro[2.5]octan-6-yl]methyl]-7-methyl-2,3,4,7,9,9a-hexahydropyrazino[2,1-b][1,3]oxazin-6-one.
What is the SMILES notation for (4S,7S)-8-[2-(3,4-dichlorophenyl)acetyl]-4-[[(8S)-8-hydroxy-6-azaspiro[2.5]octan-6-yl]methyl]-7-methyl-2,3,4,7,9,9a-hexahydropyrazino[2,1-b][1,3]oxazin-6-one?
The canonical SMILES for (4S,7S)-8-[2-(3,4-dichlorophenyl)acetyl]-4-[[(8S)-8-hydroxy-6-azaspiro[2.5]octan-6-yl]methyl]-7-methyl-2,3,4,7,9,9a-hexahydropyrazino[2,1-b][1,3]oxazin-6-one is C[C@H]1C(=O)N2C(CN1C(=O)Cc1ccc(Cl)c(Cl)c1)OCC[C@H]2CN1CCC2(CC2)[C@H](O)C1.
What is the InChIKey of (4S,7S)-8-[2-(3,4-dichlorophenyl)acetyl]-4-[[(8S)-8-hydroxy-6-azaspiro[2.5]octan-6-yl]methyl]-7-methyl-2,3,4,7,9,9a-hexahydropyrazino[2,1-b][1,3]oxazin-6-one?
The InChIKey is XYLTVTQXOBQYAX-BUQZIYKDSA-N. The full InChI is InChI=1S/C24H31Cl2N3O4/c1-15-23(32)29-17(12-27-8-7-24(5-6-24)20(30)13-27)4-9-33-22(29)14-28(15)21(31)11-16-2-3-18(25)19(26)10-16/h2-3,10,15,17,20,22,30H,4-9,11-14H2,1H3/t15-,17-,20+,22?/m0/s1.
What are the key properties of (4S,7S)-8-[2-(3,4-dichlorophenyl)acetyl]-4-[[(8S)-8-hydroxy-6-azaspiro[2.5]octan-6-yl]methyl]-7-methyl-2,3,4,7,9,9a-hexahydropyrazino[2,1-b][1,3]oxazin-6-one?
(4S,7S)-8-[2-(3,4-dichlorophenyl)acetyl]-4-[[(8S)-8-hydroxy-6-azaspiro[2.5]octan-6-yl]methyl]-7-methyl-2,3,4,7,9,9a-hexahydropyrazino[2,1-b][1,3]oxazin-6-one has a molecular weight of 496.44 g/mol, XLogP of 2.56, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,7S)-8-[2-(3,4-dichlorophenyl)acetyl]-4-[[(8S)-8-hydroxy-6-azaspiro[2.5]octan-6-yl]methyl]-7-methyl-2,3,4,7,9,9a-hexahydropyrazino[2,1-b][1,3]oxazin-6-one is sourced from PubChem (CID 58219404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).