[(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

C24H21Cl2F2N3O2 — CID 167543420

IUPAC[(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
SMILESO=C(c1cccc(C2=CCN=C2F)c1Cl)N1CCN2C[C@@H](c3ccc(F)c(Cl)c3)OC[C@@H]2C1
InChIInChI=1S/C24H21Cl2F2N3O2/c25-19-10-14(4-5-20(19)27)21-12-30-8-9-31(11-15(30)13-33-21)24(32)18-3-1-2-16(22(18)26)17-6-7-29-23(17)28/h1-6,10,15,21H,7-9,11-13H2/t15-,21-/m0/s1
InChIKeyBMHOTKIPBQGRGO-BTYIYWSLSA-N
MW492.35 g/mol
LogP4.80
Rot. Bonds3

About [(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

[(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 (PubChem CID 167543420) has the molecular formula C24H21Cl2F2N3O2 and a molecular weight of 492.35 g/mol. Its IUPAC name is [(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.

Molecular Properties

Compound Name[(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
PubChem CID167543420
Molecular FormulaC24H21Cl2F2N3O2
Molecular Weight492.35 g/mol
Exact Mass491.10
IUPAC Name[(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
SMILESO=C(c1cccc(C2=CCN=C2F)c1Cl)N1CCN2C[C@@H](c3ccc(F)c(Cl)c3)OC[C@@H]2C1
InChIInChI=1S/C24H21Cl2F2N3O2/c25-19-10-14(4-5-20(19)27)21-12-30-8-9-31(11-15(30)13-33-21)24(32)18-3-1-2-16(22(18)26)17-6-7-29-23(17)28/h1-6,10,15,21H,7-9,11-13H2/t15-,21-/m0/s1
InChIKeyBMHOTKIPBQGRGO-BTYIYWSLSA-N
XLogP4.80
TPSA45.14 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.35
LogP ≤ 54.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze [(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 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
[(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
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
[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
[7-(3-chloro-4-fluorophenyl)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl]-(4-chloro-[1,2]thiazolo[5,4-b]pyridin-5-yl)methanone
CID 138740241
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
[(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,9aR)-3-(2,4-dimethyl-1,3-thiazol-5-yl)-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-8-yl]-(2-chloro-3-methoxyphenyl)methanone
CID 155484563
tert-butyl (3S,9aS)-3-(3-cyano-4-fluorophenyl)-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazine-8-carboxylate
CID 71273615
tert-butyl (3R,9aS)-3-(3-cyano-4-fluorophenyl)-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazine-8-carboxylate
CID 71273614
(3-aminopyrazin-2-yl)-[2-(3-chloro-4-fluorophenyl)morpholin-4-yl]methanone
CID 119110800
5-[2-(3-chloro-4-fluorophenyl)morpholine-4-carbonyl]thiophene-2-carboxylic acid
CID 119183890

Frequently Asked Questions

What is the IUPAC name of [(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?
The IUPAC name of [(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) is [(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.
What is the SMILES notation for [(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?
The canonical SMILES for [(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 is O=C(c1cccc(C2=CCN=C2F)c1Cl)N1CCN2C[C@@H](c3ccc(F)c(Cl)c3)OC[C@@H]2C1.
What is the InChIKey of [(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?
The InChIKey is BMHOTKIPBQGRGO-BTYIYWSLSA-N. The full InChI is InChI=1S/C24H21Cl2F2N3O2/c25-19-10-14(4-5-20(19)27)21-12-30-8-9-31(11-15(30)13-33-21)24(32)18-3-1-2-16(22(18)26)17-6-7-29-23(17)28/h1-6,10,15,21H,7-9,11-13H2/t15-,21-/m0/s1.
What are the key properties of [(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?
[(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 has a molecular weight of 492.35 g/mol, XLogP of 4.80, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(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 is sourced from PubChem (CID 167543420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).