1-[(5aS,9aS)-1-methyl-2,3,5,5a,6,7,9,9a-octahydropyrido[3,4-e][1,4]oxazepin-8-yl]-3-methylbutan-1-one

C14H26N2O2 — CID 110196088

IUPAC1-[(5aS,9aS)-1-methyl-2,3,5,5a,6,7,9,9a-octahydropyrido[3,4-e][1,4]oxazepin-8-yl]-3-methylbutan-1-one
SMILESCC(C)CC(=O)N1CC[C@@H]2COCCN(C)[C@@H]2C1
InChIInChI=1S/C14H26N2O2/c1-11(2)8-14(17)16-5-4-12-10-18-7-6-15(3)13(12)9-16/h11-13H,4-10H2,1-3H3/t12-,13-/m1/s1
InChIKeyNFNMMANMFMGSCE-CHWSQXEVSA-N
MW254.37 g/mol
LogP1.21
Rot. Bonds2

About 1-[(5aS,9aS)-1-methyl-2,3,5,5a,6,7,9,9a-octahydropyrido[3,4-e][1,4]oxazepin-8-yl]-3-methylbutan-1-one

1-[(5aS,9aS)-1-methyl-2,3,5,5a,6,7,9,9a-octahydropyrido[3,4-e][1,4]oxazepin-8-yl]-3-methylbutan-1-one (PubChem CID 110196088) has the molecular formula C14H26N2O2 and a molecular weight of 254.37 g/mol. Its IUPAC name is 1-[(5aS,9aS)-1-methyl-2,3,5,5a,6,7,9,9a-octahydropyrido[3,4-e][1,4]oxazepin-8-yl]-3-methylbutan-1-one.

Molecular Properties

Compound Name1-[(5aS,9aS)-1-methyl-2,3,5,5a,6,7,9,9a-octahydropyrido[3,4-e][1,4]oxazepin-8-yl]-3-methylbutan-1-one
PubChem CID110196088
Molecular FormulaC14H26N2O2
Molecular Weight254.37 g/mol
Exact Mass254.20
IUPAC Name1-[(5aS,9aS)-1-methyl-2,3,5,5a,6,7,9,9a-octahydropyrido[3,4-e][1,4]oxazepin-8-yl]-3-methylbutan-1-one
SMILESCC(C)CC(=O)N1CC[C@@H]2COCCN(C)[C@@H]2C1
InChIInChI=1S/C14H26N2O2/c1-11(2)8-14(17)16-5-4-12-10-18-7-6-15(3)13(12)9-16/h11-13H,4-10H2,1-3H3/t12-,13-/m1/s1
InChIKeyNFNMMANMFMGSCE-CHWSQXEVSA-N
XLogP1.21
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.37
LogP ≤ 51.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 1-[(5aS,9aS)-1-methyl-2,3,5,5a,6,7,9,9a-octahydropyrido[3,4-e][1,4]oxazepin-8-yl]-3-methylbutan-1-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[(5aS,9aS)-1-methyl-2,3,5,5a,6,7,9,9a-octahydropyrido[3,4-e][1,4]oxazepin-8-yl]-3-methylbutan-1-one?
The IUPAC name of 1-[(5aS,9aS)-1-methyl-2,3,5,5a,6,7,9,9a-octahydropyrido[3,4-e][1,4]oxazepin-8-yl]-3-methylbutan-1-one (CID 110196088) is 1-[(5aS,9aS)-1-methyl-2,3,5,5a,6,7,9,9a-octahydropyrido[3,4-e][1,4]oxazepin-8-yl]-3-methylbutan-1-one.
What is the SMILES notation for 1-[(5aS,9aS)-1-methyl-2,3,5,5a,6,7,9,9a-octahydropyrido[3,4-e][1,4]oxazepin-8-yl]-3-methylbutan-1-one?
The canonical SMILES for 1-[(5aS,9aS)-1-methyl-2,3,5,5a,6,7,9,9a-octahydropyrido[3,4-e][1,4]oxazepin-8-yl]-3-methylbutan-1-one is CC(C)CC(=O)N1CC[C@@H]2COCCN(C)[C@@H]2C1.
What is the InChIKey of 1-[(5aS,9aS)-1-methyl-2,3,5,5a,6,7,9,9a-octahydropyrido[3,4-e][1,4]oxazepin-8-yl]-3-methylbutan-1-one?
The InChIKey is NFNMMANMFMGSCE-CHWSQXEVSA-N. The full InChI is InChI=1S/C14H26N2O2/c1-11(2)8-14(17)16-5-4-12-10-18-7-6-15(3)13(12)9-16/h11-13H,4-10H2,1-3H3/t12-,13-/m1/s1.
What are the key properties of 1-[(5aS,9aS)-1-methyl-2,3,5,5a,6,7,9,9a-octahydropyrido[3,4-e][1,4]oxazepin-8-yl]-3-methylbutan-1-one?
1-[(5aS,9aS)-1-methyl-2,3,5,5a,6,7,9,9a-octahydropyrido[3,4-e][1,4]oxazepin-8-yl]-3-methylbutan-1-one has a molecular weight of 254.37 g/mol, XLogP of 1.21, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(5aS,9aS)-1-methyl-2,3,5,5a,6,7,9,9a-octahydropyrido[3,4-e][1,4]oxazepin-8-yl]-3-methylbutan-1-one is sourced from PubChem (CID 110196088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).