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

C16H24N2O4S — CID 98896704

IUPAC(4aS,8aS)-6-[(2-methoxyphenyl)methyl]-4-methylsulfonyl-3,4a,5,7,8,8a-hexahydro-2H-pyrido[4,3-b][1,4]oxazine
SMILESCOc1ccccc1CN1CC[C@@H]2OCCN(S(C)(=O)=O)[C@H]2C1
InChIInChI=1S/C16H24N2O4S/c1-21-15-6-4-3-5-13(15)11-17-8-7-16-14(12-17)18(9-10-22-16)23(2,19)20/h3-6,14,16H,7-12H2,1-2H3/t14-,16-/m0/s1
InChIKeyJDMFFWBZKIADDB-HOCLYGCPSA-N
MW340.44 g/mol
LogP0.93
Rot. Bonds4

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

(4aS,8aS)-6-[(2-methoxyphenyl)methyl]-4-methylsulfonyl-3,4a,5,7,8,8a-hexahydro-2H-pyrido[4,3-b][1,4]oxazine (PubChem CID 98896704) has the molecular formula C16H24N2O4S and a molecular weight of 340.44 g/mol. Its IUPAC name is (4aS,8aS)-6-[(2-methoxyphenyl)methyl]-4-methylsulfonyl-3,4a,5,7,8,8a-hexahydro-2H-pyrido[4,3-b][1,4]oxazine.

Molecular Properties

Compound Name(4aS,8aS)-6-[(2-methoxyphenyl)methyl]-4-methylsulfonyl-3,4a,5,7,8,8a-hexahydro-2H-pyrido[4,3-b][1,4]oxazine
PubChem CID98896704
Molecular FormulaC16H24N2O4S
Molecular Weight340.44 g/mol
Exact Mass340.15
IUPAC Name(4aS,8aS)-6-[(2-methoxyphenyl)methyl]-4-methylsulfonyl-3,4a,5,7,8,8a-hexahydro-2H-pyrido[4,3-b][1,4]oxazine
SMILESCOc1ccccc1CN1CC[C@@H]2OCCN(S(C)(=O)=O)[C@H]2C1
InChIInChI=1S/C16H24N2O4S/c1-21-15-6-4-3-5-13(15)11-17-8-7-16-14(12-17)18(9-10-22-16)23(2,19)20/h3-6,14,16H,7-12H2,1-2H3/t14-,16-/m0/s1
InChIKeyJDMFFWBZKIADDB-HOCLYGCPSA-N
XLogP0.93
TPSA59.08 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.44
LogP ≤ 50.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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

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Related Compounds

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
(4aS,8aS)-6-[(2-fluoro-5-methylphenyl)methyl]-4-methylsulfonyl-3,4a,5,7,8,8a-hexahydro-2H-pyrido[4,3-b][1,4]oxazine
CID 98895632
(5aS,8aS)-7-[(2-methoxyphenyl)methyl]-4-methyl-3,5,5a,6,8,8a-hexahydro-2H-pyrrolo[3,4-f][1,4]oxazepine
CID 97420164
1-[(2-methoxyphenyl)methyl]pyrrolidin-3-ol
CID 24904459
(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
2-[1-[(2-methoxyphenyl)methyl]piperidin-4-yl]-5-(1-methylsulfonylpiperidin-2-yl)-1,3,4-oxadiazole
CID 110247251
4-[(2-methoxyphenyl)methyl]morpholine-2-carbonitrile
CID 79674457
1-[(2-methoxyphenyl)methyl]piperidin-4-amine
CID 70277411
4-chloro-1-[(2-methoxyphenyl)methyl]piperidine
CID 63389508
(6R)-1-[(2-methoxyphenyl)methyl]-4-(oxan-4-yl)-1,4-diazepane-6-carboxamide
CID 125011765
(5aS,8aS)-7-[(2-methoxyphenyl)methyl]-4-[(1-methylpyrazol-4-yl)methyl]-3,5,5a,6,8,8a-hexahydro-2H-pyrrolo[3,4-f][1,4]oxazepine
CID 97420340
(1S,9S)-12-[(2,3-dimethoxyphenyl)methyl]-8-oxa-2,3,4,12-tetrazatricyclo[7.4.0.02,6]trideca-3,5-diene
CID 118763523

Frequently Asked Questions

What is the IUPAC name of (4aS,8aS)-6-[(2-methoxyphenyl)methyl]-4-methylsulfonyl-3,4a,5,7,8,8a-hexahydro-2H-pyrido[4,3-b][1,4]oxazine?
The IUPAC name of (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) is (4aS,8aS)-6-[(2-methoxyphenyl)methyl]-4-methylsulfonyl-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-methoxyphenyl)methyl]-4-methylsulfonyl-3,4a,5,7,8,8a-hexahydro-2H-pyrido[4,3-b][1,4]oxazine?
The canonical SMILES for (4aS,8aS)-6-[(2-methoxyphenyl)methyl]-4-methylsulfonyl-3,4a,5,7,8,8a-hexahydro-2H-pyrido[4,3-b][1,4]oxazine is COc1ccccc1CN1CC[C@@H]2OCCN(S(C)(=O)=O)[C@H]2C1.
What is the InChIKey of (4aS,8aS)-6-[(2-methoxyphenyl)methyl]-4-methylsulfonyl-3,4a,5,7,8,8a-hexahydro-2H-pyrido[4,3-b][1,4]oxazine?
The InChIKey is JDMFFWBZKIADDB-HOCLYGCPSA-N. The full InChI is InChI=1S/C16H24N2O4S/c1-21-15-6-4-3-5-13(15)11-17-8-7-16-14(12-17)18(9-10-22-16)23(2,19)20/h3-6,14,16H,7-12H2,1-2H3/t14-,16-/m0/s1.
What are the key properties of (4aS,8aS)-6-[(2-methoxyphenyl)methyl]-4-methylsulfonyl-3,4a,5,7,8,8a-hexahydro-2H-pyrido[4,3-b][1,4]oxazine?
(4aS,8aS)-6-[(2-methoxyphenyl)methyl]-4-methylsulfonyl-3,4a,5,7,8,8a-hexahydro-2H-pyrido[4,3-b][1,4]oxazine has a molecular weight of 340.44 g/mol, XLogP of 0.93, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4aS,8aS)-6-[(2-methoxyphenyl)methyl]-4-methylsulfonyl-3,4a,5,7,8,8a-hexahydro-2H-pyrido[4,3-b][1,4]oxazine is sourced from PubChem (CID 98896704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).