(5aS,9aS)-1-methyl-8-propan-2-ylsulfonyl-2,3,5,5a,6,7,9,9a-octahydropyrido[3,4-e][1,4]oxazepine

C12H24N2O3S — CID 110196086

IUPAC(5aS,9aS)-1-methyl-8-propan-2-ylsulfonyl-2,3,5,5a,6,7,9,9a-octahydropyrido[3,4-e][1,4]oxazepine
SMILESCC(C)S(=O)(=O)N1CC[C@@H]2COCCN(C)[C@@H]2C1
InChIInChI=1S/C12H24N2O3S/c1-10(2)18(15,16)14-5-4-11-9-17-7-6-13(3)12(11)8-14/h10-12H,4-9H2,1-3H3/t11-,12-/m1/s1
InChIKeyKTRWOZSAHICHLQ-VXGBXAGGSA-N
MW276.40 g/mol
LogP0.38
Rot. Bonds2

About (5aS,9aS)-1-methyl-8-propan-2-ylsulfonyl-2,3,5,5a,6,7,9,9a-octahydropyrido[3,4-e][1,4]oxazepine

(5aS,9aS)-1-methyl-8-propan-2-ylsulfonyl-2,3,5,5a,6,7,9,9a-octahydropyrido[3,4-e][1,4]oxazepine (PubChem CID 110196086) has the molecular formula C12H24N2O3S and a molecular weight of 276.40 g/mol. Its IUPAC name is (5aS,9aS)-1-methyl-8-propan-2-ylsulfonyl-2,3,5,5a,6,7,9,9a-octahydropyrido[3,4-e][1,4]oxazepine.

Molecular Properties

Compound Name(5aS,9aS)-1-methyl-8-propan-2-ylsulfonyl-2,3,5,5a,6,7,9,9a-octahydropyrido[3,4-e][1,4]oxazepine
PubChem CID110196086
Molecular FormulaC12H24N2O3S
Molecular Weight276.40 g/mol
Exact Mass276.15
IUPAC Name(5aS,9aS)-1-methyl-8-propan-2-ylsulfonyl-2,3,5,5a,6,7,9,9a-octahydropyrido[3,4-e][1,4]oxazepine
SMILESCC(C)S(=O)(=O)N1CC[C@@H]2COCCN(C)[C@@H]2C1
InChIInChI=1S/C12H24N2O3S/c1-10(2)18(15,16)14-5-4-11-9-17-7-6-13(3)12(11)8-14/h10-12H,4-9H2,1-3H3/t11-,12-/m1/s1
InChIKeyKTRWOZSAHICHLQ-VXGBXAGGSA-N
XLogP0.38
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.40
LogP ≤ 50.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze (5aS,9aS)-1-methyl-8-propan-2-ylsulfonyl-2,3,5,5a,6,7,9,9a-octahydropyrido[3,4-e][1,4]oxazepine with MolForge

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Frequently Asked Questions

What is the IUPAC name of (5aS,9aS)-1-methyl-8-propan-2-ylsulfonyl-2,3,5,5a,6,7,9,9a-octahydropyrido[3,4-e][1,4]oxazepine?
The IUPAC name of (5aS,9aS)-1-methyl-8-propan-2-ylsulfonyl-2,3,5,5a,6,7,9,9a-octahydropyrido[3,4-e][1,4]oxazepine (CID 110196086) is (5aS,9aS)-1-methyl-8-propan-2-ylsulfonyl-2,3,5,5a,6,7,9,9a-octahydropyrido[3,4-e][1,4]oxazepine.
What is the SMILES notation for (5aS,9aS)-1-methyl-8-propan-2-ylsulfonyl-2,3,5,5a,6,7,9,9a-octahydropyrido[3,4-e][1,4]oxazepine?
The canonical SMILES for (5aS,9aS)-1-methyl-8-propan-2-ylsulfonyl-2,3,5,5a,6,7,9,9a-octahydropyrido[3,4-e][1,4]oxazepine is CC(C)S(=O)(=O)N1CC[C@@H]2COCCN(C)[C@@H]2C1.
What is the InChIKey of (5aS,9aS)-1-methyl-8-propan-2-ylsulfonyl-2,3,5,5a,6,7,9,9a-octahydropyrido[3,4-e][1,4]oxazepine?
The InChIKey is KTRWOZSAHICHLQ-VXGBXAGGSA-N. The full InChI is InChI=1S/C12H24N2O3S/c1-10(2)18(15,16)14-5-4-11-9-17-7-6-13(3)12(11)8-14/h10-12H,4-9H2,1-3H3/t11-,12-/m1/s1.
What are the key properties of (5aS,9aS)-1-methyl-8-propan-2-ylsulfonyl-2,3,5,5a,6,7,9,9a-octahydropyrido[3,4-e][1,4]oxazepine?
(5aS,9aS)-1-methyl-8-propan-2-ylsulfonyl-2,3,5,5a,6,7,9,9a-octahydropyrido[3,4-e][1,4]oxazepine has a molecular weight of 276.40 g/mol, XLogP of 0.38, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5aS,9aS)-1-methyl-8-propan-2-ylsulfonyl-2,3,5,5a,6,7,9,9a-octahydropyrido[3,4-e][1,4]oxazepine is sourced from PubChem (CID 110196086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).