(4aS,8aS)-6-[(2-chlorophenyl)methyl]-4-(2-methoxyethyl)-3,4a,5,7,8,8a-hexahydro-2H-pyrido[4,3-b][1,4]oxazine

C17H25ClN2O2 — CID 98896625

IUPAC(4aS,8aS)-6-[(2-chlorophenyl)methyl]-4-(2-methoxyethyl)-3,4a,5,7,8,8a-hexahydro-2H-pyrido[4,3-b][1,4]oxazine
SMILESCOCCN1CCO[C@H]2CCN(Cc3ccccc3Cl)C[C@@H]21
InChIInChI=1S/C17H25ClN2O2/c1-21-10-8-20-9-11-22-17-6-7-19(13-16(17)20)12-14-4-2-3-5-15(14)18/h2-5,16-17H,6-13H2,1H3/t16-,17-/m0/s1
InChIKeyKYCOVKLKLIMRPX-IRXDYDNUSA-N
MW324.85 g/mol
LogP2.26
Rot. Bonds5

About (4aS,8aS)-6-[(2-chlorophenyl)methyl]-4-(2-methoxyethyl)-3,4a,5,7,8,8a-hexahydro-2H-pyrido[4,3-b][1,4]oxazine

(4aS,8aS)-6-[(2-chlorophenyl)methyl]-4-(2-methoxyethyl)-3,4a,5,7,8,8a-hexahydro-2H-pyrido[4,3-b][1,4]oxazine (PubChem CID 98896625) has the molecular formula C17H25ClN2O2 and a molecular weight of 324.85 g/mol. Its IUPAC name is (4aS,8aS)-6-[(2-chlorophenyl)methyl]-4-(2-methoxyethyl)-3,4a,5,7,8,8a-hexahydro-2H-pyrido[4,3-b][1,4]oxazine.

Molecular Properties

Compound Name(4aS,8aS)-6-[(2-chlorophenyl)methyl]-4-(2-methoxyethyl)-3,4a,5,7,8,8a-hexahydro-2H-pyrido[4,3-b][1,4]oxazine
PubChem CID98896625
Molecular FormulaC17H25ClN2O2
Molecular Weight324.85 g/mol
Exact Mass324.16
IUPAC Name(4aS,8aS)-6-[(2-chlorophenyl)methyl]-4-(2-methoxyethyl)-3,4a,5,7,8,8a-hexahydro-2H-pyrido[4,3-b][1,4]oxazine
SMILESCOCCN1CCO[C@H]2CCN(Cc3ccccc3Cl)C[C@@H]21
InChIInChI=1S/C17H25ClN2O2/c1-21-10-8-20-9-11-22-17-6-7-19(13-16(17)20)12-14-4-2-3-5-15(14)18/h2-5,16-17H,6-13H2,1H3/t16-,17-/m0/s1
InChIKeyKYCOVKLKLIMRPX-IRXDYDNUSA-N
XLogP2.26
TPSA24.94 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.85
LogP ≤ 52.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze (4aS,8aS)-6-[(2-chlorophenyl)methyl]-4-(2-methoxyethyl)-3,4a,5,7,8,8a-hexahydro-2H-pyrido[4,3-b][1,4]oxazine with MolForge

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Related Compounds

(4aR,8aR)-4-(2-methoxyethyl)-6-[(3-methyl-2-pyridinyl)methyl]-3,4a,5,7,8,8a-hexahydro-2H-pyrido[4,3-b][1,4]oxazine
CID 124795580
(4aS,8aS)-4-(2-methoxyethyl)-6-[(4-methyl-1,3-thiazol-5-yl)methyl]-3,4a,5,7,8,8a-hexahydro-2H-pyrido[4,3-b][1,4]oxazine
CID 98895400
(4aS,8aS)-6-[(2-methoxyphenyl)methyl]-4-methylsulfonyl-3,4a,5,7,8,8a-hexahydro-2H-pyrido[4,3-b][1,4]oxazine
CID 98896704
[(4aS,7aR)-4-(2-methoxyethyl)-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazin-6-yl]-phenylmethanone
CID 124798189
methyl 2-[(2R)-4-[(2-chlorophenyl)methyl]morpholin-2-yl]acetate
CID 97062552
1-[(4aS,8aS)-6-[(2-methoxyphenyl)methyl]-3,4a,5,7,8,8a-hexahydro-2H-pyrido[4,3-b][1,4]oxazin-4-yl]ethanone
CID 98896503
(4aR,8aR)-6-[(3-fluoro-2-methylphenyl)methyl]-4-methyl-3,4a,5,7,8,8a-hexahydro-2H-pyrido[4,3-b][1,4]oxazine
CID 124806330
[(4aS,8aS)-4-(2-methoxyethyl)-3,4a,5,7,8,8a-hexahydro-2H-pyrido[4,3-b][1,4]oxazin-6-yl]-(oxan-4-yl)methanone
CID 98896809
[(4aS,8aS)-4-(2-methoxyethyl)-3,4a,5,7,8,8a-hexahydro-2H-pyrido[4,3-b][1,4]oxazin-6-yl]-(1-methylpyrazol-3-yl)methanone
CID 98896974
3-chloro-1-[(2-chlorophenyl)methyl]pyrrolidine
CID 63388048
(3R)-1-[(2-chlorophenyl)methyl]-3-methylpiperidine
CID 42550070
1-[(2R)-4-[(2-chlorophenyl)methyl]morpholin-2-yl]-N,N-dimethylmethanamine
CID 125143071

Frequently Asked Questions

What is the IUPAC name of (4aS,8aS)-6-[(2-chlorophenyl)methyl]-4-(2-methoxyethyl)-3,4a,5,7,8,8a-hexahydro-2H-pyrido[4,3-b][1,4]oxazine?
The IUPAC name of (4aS,8aS)-6-[(2-chlorophenyl)methyl]-4-(2-methoxyethyl)-3,4a,5,7,8,8a-hexahydro-2H-pyrido[4,3-b][1,4]oxazine (CID 98896625) is (4aS,8aS)-6-[(2-chlorophenyl)methyl]-4-(2-methoxyethyl)-3,4a,5,7,8,8a-hexahydro-2H-pyrido[4,3-b][1,4]oxazine.
What is the SMILES notation for (4aS,8aS)-6-[(2-chlorophenyl)methyl]-4-(2-methoxyethyl)-3,4a,5,7,8,8a-hexahydro-2H-pyrido[4,3-b][1,4]oxazine?
The canonical SMILES for (4aS,8aS)-6-[(2-chlorophenyl)methyl]-4-(2-methoxyethyl)-3,4a,5,7,8,8a-hexahydro-2H-pyrido[4,3-b][1,4]oxazine is COCCN1CCO[C@H]2CCN(Cc3ccccc3Cl)C[C@@H]21.
What is the InChIKey of (4aS,8aS)-6-[(2-chlorophenyl)methyl]-4-(2-methoxyethyl)-3,4a,5,7,8,8a-hexahydro-2H-pyrido[4,3-b][1,4]oxazine?
The InChIKey is KYCOVKLKLIMRPX-IRXDYDNUSA-N. The full InChI is InChI=1S/C17H25ClN2O2/c1-21-10-8-20-9-11-22-17-6-7-19(13-16(17)20)12-14-4-2-3-5-15(14)18/h2-5,16-17H,6-13H2,1H3/t16-,17-/m0/s1.
What are the key properties of (4aS,8aS)-6-[(2-chlorophenyl)methyl]-4-(2-methoxyethyl)-3,4a,5,7,8,8a-hexahydro-2H-pyrido[4,3-b][1,4]oxazine?
(4aS,8aS)-6-[(2-chlorophenyl)methyl]-4-(2-methoxyethyl)-3,4a,5,7,8,8a-hexahydro-2H-pyrido[4,3-b][1,4]oxazine has a molecular weight of 324.85 g/mol, XLogP of 2.26, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4aS,8aS)-6-[(2-chlorophenyl)methyl]-4-(2-methoxyethyl)-3,4a,5,7,8,8a-hexahydro-2H-pyrido[4,3-b][1,4]oxazine is sourced from PubChem (CID 98896625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).