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

C16H21FN2O4S — CID 97419387

IUPAC(5aR,9aR)-4-[(3-fluorophenyl)methyl]-8-methylsulfonyl-3,5a,6,7,9,9a-hexahydro-2H-pyrido[4,3-f][1,4]oxazepin-5-one
SMILESCS(=O)(=O)N1CC[C@H]2C(=O)N(Cc3cccc(F)c3)CCO[C@H]2C1
InChIInChI=1S/C16H21FN2O4S/c1-24(21,22)19-6-5-14-15(11-19)23-8-7-18(16(14)20)10-12-3-2-4-13(17)9-12/h2-4,9,14-15H,5-8,10-11H2,1H3/t14-,15+/m1/s1
InChIKeyAMVXGPDNZDSAHC-CABCVRRESA-N
MW356.42 g/mol
LogP0.83
Rot. Bonds3

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

(5aR,9aR)-4-[(3-fluorophenyl)methyl]-8-methylsulfonyl-3,5a,6,7,9,9a-hexahydro-2H-pyrido[4,3-f][1,4]oxazepin-5-one (PubChem CID 97419387) has the molecular formula C16H21FN2O4S and a molecular weight of 356.42 g/mol. Its IUPAC name is (5aR,9aR)-4-[(3-fluorophenyl)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-fluorophenyl)methyl]-8-methylsulfonyl-3,5a,6,7,9,9a-hexahydro-2H-pyrido[4,3-f][1,4]oxazepin-5-one
PubChem CID97419387
Molecular FormulaC16H21FN2O4S
Molecular Weight356.42 g/mol
Exact Mass356.12
IUPAC Name(5aR,9aR)-4-[(3-fluorophenyl)methyl]-8-methylsulfonyl-3,5a,6,7,9,9a-hexahydro-2H-pyrido[4,3-f][1,4]oxazepin-5-one
SMILESCS(=O)(=O)N1CC[C@H]2C(=O)N(Cc3cccc(F)c3)CCO[C@H]2C1
InChIInChI=1S/C16H21FN2O4S/c1-24(21,22)19-6-5-14-15(11-19)23-8-7-18(16(14)20)10-12-3-2-4-13(17)9-12/h2-4,9,14-15H,5-8,10-11H2,1H3/t14-,15+/m1/s1
InChIKeyAMVXGPDNZDSAHC-CABCVRRESA-N
XLogP0.83
TPSA66.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.42
LogP ≤ 50.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze (5aR,9aR)-4-[(3-fluorophenyl)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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Frequently Asked Questions

What is the IUPAC name of (5aR,9aR)-4-[(3-fluorophenyl)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-fluorophenyl)methyl]-8-methylsulfonyl-3,5a,6,7,9,9a-hexahydro-2H-pyrido[4,3-f][1,4]oxazepin-5-one (CID 97419387) is (5aR,9aR)-4-[(3-fluorophenyl)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-fluorophenyl)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-fluorophenyl)methyl]-8-methylsulfonyl-3,5a,6,7,9,9a-hexahydro-2H-pyrido[4,3-f][1,4]oxazepin-5-one is CS(=O)(=O)N1CC[C@H]2C(=O)N(Cc3cccc(F)c3)CCO[C@H]2C1.
What is the InChIKey of (5aR,9aR)-4-[(3-fluorophenyl)methyl]-8-methylsulfonyl-3,5a,6,7,9,9a-hexahydro-2H-pyrido[4,3-f][1,4]oxazepin-5-one?
The InChIKey is AMVXGPDNZDSAHC-CABCVRRESA-N. The full InChI is InChI=1S/C16H21FN2O4S/c1-24(21,22)19-6-5-14-15(11-19)23-8-7-18(16(14)20)10-12-3-2-4-13(17)9-12/h2-4,9,14-15H,5-8,10-11H2,1H3/t14-,15+/m1/s1.
What are the key properties of (5aR,9aR)-4-[(3-fluorophenyl)methyl]-8-methylsulfonyl-3,5a,6,7,9,9a-hexahydro-2H-pyrido[4,3-f][1,4]oxazepin-5-one?
(5aR,9aR)-4-[(3-fluorophenyl)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 356.42 g/mol, XLogP of 0.83, 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-fluorophenyl)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 97419387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).