[(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

C22H23ClF2N2O3 — CID 155457052

IUPAC[(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
SMILESCOc1cccc(C(=O)N2CCN3C[C@](O)(c4ccc(F)c(F)c4)CC[C@H]3C2)c1Cl
InChIInChI=1S/C22H23ClF2N2O3/c1-30-19-4-2-3-16(20(19)23)21(28)26-9-10-27-13-22(29,8-7-15(27)12-26)14-5-6-17(24)18(25)11-14/h2-6,11,15,29H,7-10,12-13H2,1H3/t15-,22-/m0/s1
InChIKeyCAXGHTRYRWRCGN-NYHFZMIOSA-N
MW436.89 g/mol
LogP3.43
Rot. Bonds3

About [(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

[(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 (PubChem CID 155457052) has the molecular formula C22H23ClF2N2O3 and a molecular weight of 436.89 g/mol. Its IUPAC name is [(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.

Molecular Properties

Compound Name[(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
PubChem CID155457052
Molecular FormulaC22H23ClF2N2O3
Molecular Weight436.89 g/mol
Exact Mass436.14
IUPAC Name[(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
SMILESCOc1cccc(C(=O)N2CCN3C[C@](O)(c4ccc(F)c(F)c4)CC[C@H]3C2)c1Cl
InChIInChI=1S/C22H23ClF2N2O3/c1-30-19-4-2-3-16(20(19)23)21(28)26-9-10-27-13-22(29,8-7-15(27)12-26)14-5-6-17(24)18(25)11-14/h2-6,11,15,29H,7-10,12-13H2,1H3/t15-,22-/m0/s1
InChIKeyCAXGHTRYRWRCGN-NYHFZMIOSA-N
XLogP3.43
TPSA53.01 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.89
LogP ≤ 53.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(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
[(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
[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
[(7S,9aR)-7-(3-chloro-4-fluorophenyl)-7-hydroxy-3,4,6,8,9,9a-hexahydro-1H-pyrido[1,2-a]pyrazin-2-yl]-[2-fluoro-3-(2H-pyrrol-5-yl)phenyl]methanone
CID 165028967
[(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
[(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
3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-8-yl-(2-chloro-3-methoxyphenyl)methanone
CID 155573258
[(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-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
[(8aR)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-(5-chloro-2-methoxyphenyl)methanone
CID 35288880
3-[(3R,9aS)-8-(2-chloro-3-methoxybenzoyl)-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-3-yl]-5-chloro-1H-pyridin-2-one
CID 155484579
[2-chloro-3-(difluoromethoxy)phenyl]-[(6R)-6-(4-chlorophenyl)-6-hydroxy-1,3,4,4a,5,7,8,8a-octahydroisoquinolin-2-yl]methanone
CID 139307067

Frequently Asked Questions

What is the IUPAC name of [(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?
The IUPAC name of [(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) is [(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.
What is the SMILES notation for [(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?
The canonical SMILES for [(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 is COc1cccc(C(=O)N2CCN3C[C@](O)(c4ccc(F)c(F)c4)CC[C@H]3C2)c1Cl.
What is the InChIKey of [(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?
The InChIKey is CAXGHTRYRWRCGN-NYHFZMIOSA-N. The full InChI is InChI=1S/C22H23ClF2N2O3/c1-30-19-4-2-3-16(20(19)23)21(28)26-9-10-27-13-22(29,8-7-15(27)12-26)14-5-6-17(24)18(25)11-14/h2-6,11,15,29H,7-10,12-13H2,1H3/t15-,22-/m0/s1.
What are the key properties of [(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?
[(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 has a molecular weight of 436.89 g/mol, XLogP of 3.43, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(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 is sourced from PubChem (CID 155457052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).