(4aR,8aS)-1-methyl-7-(4-phenylphenyl)sulfonyl-4,4a,5,6,8,8a-hexahydropyrido[3,4-d][1,3]oxazin-2-one

C20H22N2O4S — CID 155901554

IUPAC(4aR,8aS)-1-methyl-7-(4-phenylphenyl)sulfonyl-4,4a,5,6,8,8a-hexahydropyrido[3,4-d][1,3]oxazin-2-one
SMILESCN1C(=O)OC[C@@H]2CCN(S(=O)(=O)c3ccc(-c4ccccc4)cc3)C[C@H]21
InChIInChI=1S/C20H22N2O4S/c1-21-19-13-22(12-11-17(19)14-26-20(21)23)27(24,25)18-9-7-16(8-10-18)15-5-3-2-4-6-15/h2-10,17,19H,11-14H2,1H3/t17-,19+/m0/s1
InChIKeyJRVZOVOHOPNJBR-PKOBYXMFSA-N
MW386.47 g/mol
LogP2.81
Rot. Bonds3

About (4aR,8aS)-1-methyl-7-(4-phenylphenyl)sulfonyl-4,4a,5,6,8,8a-hexahydropyrido[3,4-d][1,3]oxazin-2-one

(4aR,8aS)-1-methyl-7-(4-phenylphenyl)sulfonyl-4,4a,5,6,8,8a-hexahydropyrido[3,4-d][1,3]oxazin-2-one (PubChem CID 155901554) has the molecular formula C20H22N2O4S and a molecular weight of 386.47 g/mol. Its IUPAC name is (4aR,8aS)-1-methyl-7-(4-phenylphenyl)sulfonyl-4,4a,5,6,8,8a-hexahydropyrido[3,4-d][1,3]oxazin-2-one.

Molecular Properties

Compound Name(4aR,8aS)-1-methyl-7-(4-phenylphenyl)sulfonyl-4,4a,5,6,8,8a-hexahydropyrido[3,4-d][1,3]oxazin-2-one
PubChem CID155901554
Molecular FormulaC20H22N2O4S
Molecular Weight386.47 g/mol
Exact Mass386.13
IUPAC Name(4aR,8aS)-1-methyl-7-(4-phenylphenyl)sulfonyl-4,4a,5,6,8,8a-hexahydropyrido[3,4-d][1,3]oxazin-2-one
SMILESCN1C(=O)OC[C@@H]2CCN(S(=O)(=O)c3ccc(-c4ccccc4)cc3)C[C@H]21
InChIInChI=1S/C20H22N2O4S/c1-21-19-13-22(12-11-17(19)14-26-20(21)23)27(24,25)18-9-7-16(8-10-18)15-5-3-2-4-6-15/h2-10,17,19H,11-14H2,1H3/t17-,19+/m0/s1
InChIKeyJRVZOVOHOPNJBR-PKOBYXMFSA-N
XLogP2.81
TPSA66.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.47
LogP ≤ 52.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

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CID 171385291
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Frequently Asked Questions

What is the IUPAC name of (4aR,8aS)-1-methyl-7-(4-phenylphenyl)sulfonyl-4,4a,5,6,8,8a-hexahydropyrido[3,4-d][1,3]oxazin-2-one?
The IUPAC name of (4aR,8aS)-1-methyl-7-(4-phenylphenyl)sulfonyl-4,4a,5,6,8,8a-hexahydropyrido[3,4-d][1,3]oxazin-2-one (CID 155901554) is (4aR,8aS)-1-methyl-7-(4-phenylphenyl)sulfonyl-4,4a,5,6,8,8a-hexahydropyrido[3,4-d][1,3]oxazin-2-one.
What is the SMILES notation for (4aR,8aS)-1-methyl-7-(4-phenylphenyl)sulfonyl-4,4a,5,6,8,8a-hexahydropyrido[3,4-d][1,3]oxazin-2-one?
The canonical SMILES for (4aR,8aS)-1-methyl-7-(4-phenylphenyl)sulfonyl-4,4a,5,6,8,8a-hexahydropyrido[3,4-d][1,3]oxazin-2-one is CN1C(=O)OC[C@@H]2CCN(S(=O)(=O)c3ccc(-c4ccccc4)cc3)C[C@H]21.
What is the InChIKey of (4aR,8aS)-1-methyl-7-(4-phenylphenyl)sulfonyl-4,4a,5,6,8,8a-hexahydropyrido[3,4-d][1,3]oxazin-2-one?
The InChIKey is JRVZOVOHOPNJBR-PKOBYXMFSA-N. The full InChI is InChI=1S/C20H22N2O4S/c1-21-19-13-22(12-11-17(19)14-26-20(21)23)27(24,25)18-9-7-16(8-10-18)15-5-3-2-4-6-15/h2-10,17,19H,11-14H2,1H3/t17-,19+/m0/s1.
What are the key properties of (4aR,8aS)-1-methyl-7-(4-phenylphenyl)sulfonyl-4,4a,5,6,8,8a-hexahydropyrido[3,4-d][1,3]oxazin-2-one?
(4aR,8aS)-1-methyl-7-(4-phenylphenyl)sulfonyl-4,4a,5,6,8,8a-hexahydropyrido[3,4-d][1,3]oxazin-2-one has a molecular weight of 386.47 g/mol, XLogP of 2.81, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4aR,8aS)-1-methyl-7-(4-phenylphenyl)sulfonyl-4,4a,5,6,8,8a-hexahydropyrido[3,4-d][1,3]oxazin-2-one is sourced from PubChem (CID 155901554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).