[(3R,9aS)-3-(3-chloro-4-fluorophenyl)-3-hydroxy-1,4,6,7,9,9a-hexahydropyrazino[2,1-c][1,4]oxazin-8-yl]-(2-chloro-6-fluoro-3-methoxyphenyl)methanone

C21H20Cl2F2N2O4 — CID 155484613

IUPAC[(3R,9aS)-3-(3-chloro-4-fluorophenyl)-3-hydroxy-1,4,6,7,9,9a-hexahydropyrazino[2,1-c][1,4]oxazin-8-yl]-(2-chloro-6-fluoro-3-methoxyphenyl)methanone
SMILESCOc1ccc(F)c(C(=O)N2CCN3C[C@@](O)(c4ccc(F)c(Cl)c4)OC[C@@H]3C2)c1Cl
InChIInChI=1S/C21H20Cl2F2N2O4/c1-30-17-5-4-16(25)18(19(17)23)20(28)26-6-7-27-11-21(29,31-10-13(27)9-26)12-2-3-15(24)14(22)8-12/h2-5,8,13,29H,6-7,9-11H2,1H3/t13-,21-/m0/s1
InChIKeyGXZZXVSATBQVEW-ZSEKCTLFSA-N
MW473.30 g/mol
LogP3.28
Rot. Bonds3

About [(3R,9aS)-3-(3-chloro-4-fluorophenyl)-3-hydroxy-1,4,6,7,9,9a-hexahydropyrazino[2,1-c][1,4]oxazin-8-yl]-(2-chloro-6-fluoro-3-methoxyphenyl)methanone

[(3R,9aS)-3-(3-chloro-4-fluorophenyl)-3-hydroxy-1,4,6,7,9,9a-hexahydropyrazino[2,1-c][1,4]oxazin-8-yl]-(2-chloro-6-fluoro-3-methoxyphenyl)methanone (PubChem CID 155484613) has the molecular formula C21H20Cl2F2N2O4 and a molecular weight of 473.30 g/mol. Its IUPAC name is [(3R,9aS)-3-(3-chloro-4-fluorophenyl)-3-hydroxy-1,4,6,7,9,9a-hexahydropyrazino[2,1-c][1,4]oxazin-8-yl]-(2-chloro-6-fluoro-3-methoxyphenyl)methanone.

Molecular Properties

Compound Name[(3R,9aS)-3-(3-chloro-4-fluorophenyl)-3-hydroxy-1,4,6,7,9,9a-hexahydropyrazino[2,1-c][1,4]oxazin-8-yl]-(2-chloro-6-fluoro-3-methoxyphenyl)methanone
PubChem CID155484613
Molecular FormulaC21H20Cl2F2N2O4
Molecular Weight473.30 g/mol
Exact Mass472.08
IUPAC Name[(3R,9aS)-3-(3-chloro-4-fluorophenyl)-3-hydroxy-1,4,6,7,9,9a-hexahydropyrazino[2,1-c][1,4]oxazin-8-yl]-(2-chloro-6-fluoro-3-methoxyphenyl)methanone
SMILESCOc1ccc(F)c(C(=O)N2CCN3C[C@@](O)(c4ccc(F)c(Cl)c4)OC[C@@H]3C2)c1Cl
InChIInChI=1S/C21H20Cl2F2N2O4/c1-30-17-5-4-16(25)18(19(17)23)20(28)26-6-7-27-11-21(29,31-10-13(27)9-26)12-2-3-15(24)14(22)8-12/h2-5,8,13,29H,6-7,9-11H2,1H3/t13-,21-/m0/s1
InChIKeyGXZZXVSATBQVEW-ZSEKCTLFSA-N
XLogP3.28
TPSA62.24 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.30
LogP ≤ 53.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze [(3R,9aS)-3-(3-chloro-4-fluorophenyl)-3-hydroxy-1,4,6,7,9,9a-hexahydropyrazino[2,1-c][1,4]oxazin-8-yl]-(2-chloro-6-fluoro-3-methoxyphenyl)methanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[(3R,9aS)-3-hydroxy-3-[3-(trifluoromethyl)phenyl]-1,4,6,7,9,9a-hexahydropyrazino[2,1-c][1,4]oxazin-8-yl]-(2-chloro-3-methoxyphenyl)methanone
CID 155484699
[(3S,9aS)-3-(4-bromo-5-methoxythiophen-2-yl)-3-hydroxy-1,4,6,7,9,9a-hexahydropyrazino[2,1-c][1,4]oxazin-8-yl]-(2-chloro-3-methoxyphenyl)methanone
CID 155573309
[(3R,9aS)-3-(3-chloro-4-fluorophenyl)-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-8-yl]-(2-chloro-3-methoxyphenyl)methanone
CID 155484750
[(7R,9aS)-7-(3,4-difluorophenyl)-7-hydroxy-3,4,6,8,9,9a-hexahydro-1H-pyrido[1,2-a]pyrazin-2-yl]-(2-chloro-3-methoxyphenyl)methanone
CID 155457052
(2-chloro-3-methoxyphenyl)-[7-(4-chlorophenyl)-7-fluoro-3,4,6,8,9,9a-hexahydro-1H-pyrido[1,2-a]pyrazin-2-yl]methanone
CID 138740331
[7-(3-chloro-4-fluorophenyl)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl]-(2-chloro-3-methoxyphenyl)methanone
CID 155457020
[4-(3-chloro-4-fluorophenyl)piperazin-1-yl]-(3,4-dimethoxyphenyl)methanone
CID 113076928
[(7R,9aS)-7-(4-chlorophenyl)-7-methoxy-3,4,6,8,9,9a-hexahydro-1H-pyrido[1,2-a]pyrazin-2-yl]-(2-chloro-3-methoxyphenyl)methanone
CID 138740607
[(3R,9aS)-3-[4-(difluoromethoxy)phenyl]-3-hydroxy-1,4,6,7,9,9a-hexahydropyrazino[2,1-c][1,4]oxazin-8-yl]-[2-chloro-3-(5-fluoro-1H-pyrazol-4-yl)phenyl]methanone
CID 163208346
[(8aR)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-(5-chloro-2-methoxyphenyl)methanone
CID 35288880
3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-8-yl-(2-chloro-3-methoxyphenyl)methanone
CID 155573258
5-[(3R,9aS)-8-(2-chloro-3-methoxybenzoyl)-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-3-yl]-3-chloro-2-fluorobenzonitrile
CID 155484679

Frequently Asked Questions

What is the IUPAC name of [(3R,9aS)-3-(3-chloro-4-fluorophenyl)-3-hydroxy-1,4,6,7,9,9a-hexahydropyrazino[2,1-c][1,4]oxazin-8-yl]-(2-chloro-6-fluoro-3-methoxyphenyl)methanone?
The IUPAC name of [(3R,9aS)-3-(3-chloro-4-fluorophenyl)-3-hydroxy-1,4,6,7,9,9a-hexahydropyrazino[2,1-c][1,4]oxazin-8-yl]-(2-chloro-6-fluoro-3-methoxyphenyl)methanone (CID 155484613) is [(3R,9aS)-3-(3-chloro-4-fluorophenyl)-3-hydroxy-1,4,6,7,9,9a-hexahydropyrazino[2,1-c][1,4]oxazin-8-yl]-(2-chloro-6-fluoro-3-methoxyphenyl)methanone.
What is the SMILES notation for [(3R,9aS)-3-(3-chloro-4-fluorophenyl)-3-hydroxy-1,4,6,7,9,9a-hexahydropyrazino[2,1-c][1,4]oxazin-8-yl]-(2-chloro-6-fluoro-3-methoxyphenyl)methanone?
The canonical SMILES for [(3R,9aS)-3-(3-chloro-4-fluorophenyl)-3-hydroxy-1,4,6,7,9,9a-hexahydropyrazino[2,1-c][1,4]oxazin-8-yl]-(2-chloro-6-fluoro-3-methoxyphenyl)methanone is COc1ccc(F)c(C(=O)N2CCN3C[C@@](O)(c4ccc(F)c(Cl)c4)OC[C@@H]3C2)c1Cl.
What is the InChIKey of [(3R,9aS)-3-(3-chloro-4-fluorophenyl)-3-hydroxy-1,4,6,7,9,9a-hexahydropyrazino[2,1-c][1,4]oxazin-8-yl]-(2-chloro-6-fluoro-3-methoxyphenyl)methanone?
The InChIKey is GXZZXVSATBQVEW-ZSEKCTLFSA-N. The full InChI is InChI=1S/C21H20Cl2F2N2O4/c1-30-17-5-4-16(25)18(19(17)23)20(28)26-6-7-27-11-21(29,31-10-13(27)9-26)12-2-3-15(24)14(22)8-12/h2-5,8,13,29H,6-7,9-11H2,1H3/t13-,21-/m0/s1.
What are the key properties of [(3R,9aS)-3-(3-chloro-4-fluorophenyl)-3-hydroxy-1,4,6,7,9,9a-hexahydropyrazino[2,1-c][1,4]oxazin-8-yl]-(2-chloro-6-fluoro-3-methoxyphenyl)methanone?
[(3R,9aS)-3-(3-chloro-4-fluorophenyl)-3-hydroxy-1,4,6,7,9,9a-hexahydropyrazino[2,1-c][1,4]oxazin-8-yl]-(2-chloro-6-fluoro-3-methoxyphenyl)methanone has a molecular weight of 473.30 g/mol, XLogP of 3.28, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R,9aS)-3-(3-chloro-4-fluorophenyl)-3-hydroxy-1,4,6,7,9,9a-hexahydropyrazino[2,1-c][1,4]oxazin-8-yl]-(2-chloro-6-fluoro-3-methoxyphenyl)methanone is sourced from PubChem (CID 155484613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).