[(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

C24H22ClF3N4O4 — CID 163208346

IUPAC[(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
SMILESO=C(c1cccc(-c2cn[nH]c2F)c1Cl)N1CCN2C[C@@](O)(c3ccc(OC(F)F)cc3)OC[C@@H]2C1
InChIInChI=1S/C24H22ClF3N4O4/c25-20-17(19-10-29-30-21(19)26)2-1-3-18(20)22(33)31-8-9-32-13-24(34,35-12-15(32)11-31)14-4-6-16(7-5-14)36-23(27)28/h1-7,10,15,23,34H,8-9,11-13H2,(H,29,30)/t15-,24-/m0/s1
InChIKeyHBMPLMPEOWMJFX-OWJWWREXSA-N
MW522.91 g/mol
LogP3.47
Rot. Bonds5

About [(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

[(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 (PubChem CID 163208346) has the molecular formula C24H22ClF3N4O4 and a molecular weight of 522.91 g/mol. Its IUPAC name is [(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.

Molecular Properties

Compound Name[(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
PubChem CID163208346
Molecular FormulaC24H22ClF3N4O4
Molecular Weight522.91 g/mol
Exact Mass522.13
IUPAC Name[(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
SMILESO=C(c1cccc(-c2cn[nH]c2F)c1Cl)N1CCN2C[C@@](O)(c3ccc(OC(F)F)cc3)OC[C@@H]2C1
InChIInChI=1S/C24H22ClF3N4O4/c25-20-17(19-10-29-30-21(19)26)2-1-3-18(20)22(33)31-8-9-32-13-24(34,35-12-15(32)11-31)14-4-6-16(7-5-14)36-23(27)28/h1-7,10,15,23,34H,8-9,11-13H2,(H,29,30)/t15-,24-/m0/s1
InChIKeyHBMPLMPEOWMJFX-OWJWWREXSA-N
XLogP3.47
TPSA90.92 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500522.91
LogP ≤ 53.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze [(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 with MolForge

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Related Compounds

[(3S,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-(5-fluoro-1H-pyrazol-4-yl)phenyl]methanone
CID 163208348
[(3S,9aS)-3-hydroxy-3-[5-(trifluoromethyl)-2-pyridinyl]-1,4,6,7,9,9a-hexahydropyrazino[2,1-c][1,4]oxazin-8-yl]-[2-chloro-3-(1,3-oxazol-4-yl)phenyl]methanone
CID 155484687
[(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-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
[(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
[(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-(5-fluoro-2H-pyrrol-4-yl)phenyl]methanone
CID 167543420
(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
3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-8-yl-(2-chloro-3-methoxyphenyl)methanone
CID 155573258
[(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-(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
[(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

Frequently Asked Questions

What is the IUPAC name of [(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?
The IUPAC name of [(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) is [(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.
What is the SMILES notation for [(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?
The canonical SMILES for [(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 is O=C(c1cccc(-c2cn[nH]c2F)c1Cl)N1CCN2C[C@@](O)(c3ccc(OC(F)F)cc3)OC[C@@H]2C1.
What is the InChIKey of [(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?
The InChIKey is HBMPLMPEOWMJFX-OWJWWREXSA-N. The full InChI is InChI=1S/C24H22ClF3N4O4/c25-20-17(19-10-29-30-21(19)26)2-1-3-18(20)22(33)31-8-9-32-13-24(34,35-12-15(32)11-31)14-4-6-16(7-5-14)36-23(27)28/h1-7,10,15,23,34H,8-9,11-13H2,(H,29,30)/t15-,24-/m0/s1.
What are the key properties of [(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?
[(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 has a molecular weight of 522.91 g/mol, XLogP of 3.47, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(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 is sourced from PubChem (CID 163208346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).