(5aR,9aR)-4-[(3-methylphenyl)methyl]-8-methylsulfonyl-3,5a,6,7,9,9a-hexahydro-2H-pyrido[4,3-f][1,4]oxazepin-5-one

C17H24N2O4S — CID 97419381

IUPAC(5aR,9aR)-4-[(3-methylphenyl)methyl]-8-methylsulfonyl-3,5a,6,7,9,9a-hexahydro-2H-pyrido[4,3-f][1,4]oxazepin-5-one
SMILESCc1cccc(CN2CCO[C@H]3CN(S(C)(=O)=O)CC[C@H]3C2=O)c1
InChIInChI=1S/C17H24N2O4S/c1-13-4-3-5-14(10-13)11-18-8-9-23-16-12-19(24(2,21)22)7-6-15(16)17(18)20/h3-5,10,15-16H,6-9,11-12H2,1-2H3/t15-,16+/m1/s1
InChIKeyXBIKWFPYLNXTMC-CVEARBPZSA-N
MW352.46 g/mol
LogP1.00
Rot. Bonds3

About (5aR,9aR)-4-[(3-methylphenyl)methyl]-8-methylsulfonyl-3,5a,6,7,9,9a-hexahydro-2H-pyrido[4,3-f][1,4]oxazepin-5-one

(5aR,9aR)-4-[(3-methylphenyl)methyl]-8-methylsulfonyl-3,5a,6,7,9,9a-hexahydro-2H-pyrido[4,3-f][1,4]oxazepin-5-one (PubChem CID 97419381) has the molecular formula C17H24N2O4S and a molecular weight of 352.46 g/mol. Its IUPAC name is (5aR,9aR)-4-[(3-methylphenyl)methyl]-8-methylsulfonyl-3,5a,6,7,9,9a-hexahydro-2H-pyrido[4,3-f][1,4]oxazepin-5-one.

Molecular Properties

Compound Name(5aR,9aR)-4-[(3-methylphenyl)methyl]-8-methylsulfonyl-3,5a,6,7,9,9a-hexahydro-2H-pyrido[4,3-f][1,4]oxazepin-5-one
PubChem CID97419381
Molecular FormulaC17H24N2O4S
Molecular Weight352.46 g/mol
Exact Mass352.15
IUPAC Name(5aR,9aR)-4-[(3-methylphenyl)methyl]-8-methylsulfonyl-3,5a,6,7,9,9a-hexahydro-2H-pyrido[4,3-f][1,4]oxazepin-5-one
SMILESCc1cccc(CN2CCO[C@H]3CN(S(C)(=O)=O)CC[C@H]3C2=O)c1
InChIInChI=1S/C17H24N2O4S/c1-13-4-3-5-14(10-13)11-18-8-9-23-16-12-19(24(2,21)22)7-6-15(16)17(18)20/h3-5,10,15-16H,6-9,11-12H2,1-2H3/t15-,16+/m1/s1
InChIKeyXBIKWFPYLNXTMC-CVEARBPZSA-N
XLogP1.00
TPSA66.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.46
LogP ≤ 51.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze (5aR,9aR)-4-[(3-methylphenyl)methyl]-8-methylsulfonyl-3,5a,6,7,9,9a-hexahydro-2H-pyrido[4,3-f][1,4]oxazepin-5-one with MolForge

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Related Compounds

(5aR,9aR)-8-(furan-3-ylmethyl)-4-[(3-methylphenyl)methyl]-3,5a,6,7,9,9a-hexahydro-2H-pyrido[4,3-f][1,4]oxazepin-5-one
CID 97419376
(6R)-6-amino-1-methyl-4-[(3-methylphenyl)methyl]-1,4-diazepan-5-one
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CID 97419386
(5aR,9aR)-4-[(3-fluorophenyl)methyl]-8-(furan-3-ylmethyl)-3,5a,6,7,9,9a-hexahydro-2H-pyrido[4,3-f][1,4]oxazepin-5-one;2,2,2-trifluoroacetic acid
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Frequently Asked Questions

What is the IUPAC name of (5aR,9aR)-4-[(3-methylphenyl)methyl]-8-methylsulfonyl-3,5a,6,7,9,9a-hexahydro-2H-pyrido[4,3-f][1,4]oxazepin-5-one?
The IUPAC name of (5aR,9aR)-4-[(3-methylphenyl)methyl]-8-methylsulfonyl-3,5a,6,7,9,9a-hexahydro-2H-pyrido[4,3-f][1,4]oxazepin-5-one (CID 97419381) is (5aR,9aR)-4-[(3-methylphenyl)methyl]-8-methylsulfonyl-3,5a,6,7,9,9a-hexahydro-2H-pyrido[4,3-f][1,4]oxazepin-5-one.
What is the SMILES notation for (5aR,9aR)-4-[(3-methylphenyl)methyl]-8-methylsulfonyl-3,5a,6,7,9,9a-hexahydro-2H-pyrido[4,3-f][1,4]oxazepin-5-one?
The canonical SMILES for (5aR,9aR)-4-[(3-methylphenyl)methyl]-8-methylsulfonyl-3,5a,6,7,9,9a-hexahydro-2H-pyrido[4,3-f][1,4]oxazepin-5-one is Cc1cccc(CN2CCO[C@H]3CN(S(C)(=O)=O)CC[C@H]3C2=O)c1.
What is the InChIKey of (5aR,9aR)-4-[(3-methylphenyl)methyl]-8-methylsulfonyl-3,5a,6,7,9,9a-hexahydro-2H-pyrido[4,3-f][1,4]oxazepin-5-one?
The InChIKey is XBIKWFPYLNXTMC-CVEARBPZSA-N. The full InChI is InChI=1S/C17H24N2O4S/c1-13-4-3-5-14(10-13)11-18-8-9-23-16-12-19(24(2,21)22)7-6-15(16)17(18)20/h3-5,10,15-16H,6-9,11-12H2,1-2H3/t15-,16+/m1/s1.
What are the key properties of (5aR,9aR)-4-[(3-methylphenyl)methyl]-8-methylsulfonyl-3,5a,6,7,9,9a-hexahydro-2H-pyrido[4,3-f][1,4]oxazepin-5-one?
(5aR,9aR)-4-[(3-methylphenyl)methyl]-8-methylsulfonyl-3,5a,6,7,9,9a-hexahydro-2H-pyrido[4,3-f][1,4]oxazepin-5-one has a molecular weight of 352.46 g/mol, XLogP of 1.00, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5aR,9aR)-4-[(3-methylphenyl)methyl]-8-methylsulfonyl-3,5a,6,7,9,9a-hexahydro-2H-pyrido[4,3-f][1,4]oxazepin-5-one is sourced from PubChem (CID 97419381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).