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

C10H17NO2 — CID 131086035

IUPAC(3S,5aS,9aS)-3-methyl-1,5,5a,6,7,8,9,9a-octahydrobenzo[e][1,4]oxazepin-2-one
SMILESC[C@@H]1OC[C@H]2CCCC[C@@H]2NC1=O
InChIInChI=1S/C10H17NO2/c1-7-10(12)11-9-5-3-2-4-8(9)6-13-7/h7-9H,2-6H2,1H3,(H,11,12)/t7-,8+,9-/m0/s1
InChIKeyJXDROGFIHJHERB-YIZRAAEISA-N
MW183.25 g/mol
LogP1.08
Rot. Bonds

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

(3S,5aS,9aS)-3-methyl-1,5,5a,6,7,8,9,9a-octahydrobenzo[e][1,4]oxazepin-2-one (PubChem CID 131086035) has the molecular formula C10H17NO2 and a molecular weight of 183.25 g/mol. Its IUPAC name is (3S,5aS,9aS)-3-methyl-1,5,5a,6,7,8,9,9a-octahydrobenzo[e][1,4]oxazepin-2-one.

Molecular Properties

Compound Name(3S,5aS,9aS)-3-methyl-1,5,5a,6,7,8,9,9a-octahydrobenzo[e][1,4]oxazepin-2-one
PubChem CID131086035
Molecular FormulaC10H17NO2
Molecular Weight183.25 g/mol
Exact Mass183.13
IUPAC Name(3S,5aS,9aS)-3-methyl-1,5,5a,6,7,8,9,9a-octahydrobenzo[e][1,4]oxazepin-2-one
SMILESC[C@@H]1OC[C@H]2CCCC[C@@H]2NC1=O
InChIInChI=1S/C10H17NO2/c1-7-10(12)11-9-5-3-2-4-8(9)6-13-7/h7-9H,2-6H2,1H3,(H,11,12)/t7-,8+,9-/m0/s1
InChIKeyJXDROGFIHJHERB-YIZRAAEISA-N
XLogP1.08
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500183.25
LogP ≤ 51.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

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(4aR,8aR)-3-chloro-3,4,4a,5,6,7,8,8a-octahydro-1H-quinolin-2-one
CID 13178864
(3R,3aR,7aS)-3-methyl-1,3,3a,4,5,6,7,7a-octahydroindol-2-one
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(2R)-2-methyl-2,3,3a,4,5,6,7,7a-octahydro-1H-indole
CID 58997733
(4aS,8aS)-1,4,4a,5,6,7,8,8a-octahydrobenzo[d][1,3]oxazine-2-thione
CID 131144176
2-phenyl-2,4,4a,5,6,7,8,8a-octahydro-1H-benzo[d][1,3]oxazine
CID 571843
3-(4-methylpiperazin-1-yl)-3,4,4a,5,6,7,8,8a-octahydro-1H-quinolin-2-one
CID 146135840
(1R,4R,9R,12R,17R,20R)-2,10,18-triazatetracyclo[18.4.0.04,9.012,17]tetracosane-3,11,19-trione
CID 11646502
2-methyl-2,3,5,5a,6,7,8,8a-octahydro-1H-cyclopenta[e][1,4]oxazepine
CID 106364256
2-(3-nitrophenyl)-2,4,4a,5,6,7,8,8a-octahydro-1H-benzo[d][1,3]oxazine
CID 592203
3-propan-2-yl-1,3,3a,4,5,6,7,7a-octahydroindol-2-one
CID 58784035
(11S)-11-methyl-9,12-diazabicyclo[6.5.0]tridecane-10,13-dione
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Frequently Asked Questions

What is the IUPAC name of (3S,5aS,9aS)-3-methyl-1,5,5a,6,7,8,9,9a-octahydrobenzo[e][1,4]oxazepin-2-one?
The IUPAC name of (3S,5aS,9aS)-3-methyl-1,5,5a,6,7,8,9,9a-octahydrobenzo[e][1,4]oxazepin-2-one (CID 131086035) is (3S,5aS,9aS)-3-methyl-1,5,5a,6,7,8,9,9a-octahydrobenzo[e][1,4]oxazepin-2-one.
What is the SMILES notation for (3S,5aS,9aS)-3-methyl-1,5,5a,6,7,8,9,9a-octahydrobenzo[e][1,4]oxazepin-2-one?
The canonical SMILES for (3S,5aS,9aS)-3-methyl-1,5,5a,6,7,8,9,9a-octahydrobenzo[e][1,4]oxazepin-2-one is C[C@@H]1OC[C@H]2CCCC[C@@H]2NC1=O.
What is the InChIKey of (3S,5aS,9aS)-3-methyl-1,5,5a,6,7,8,9,9a-octahydrobenzo[e][1,4]oxazepin-2-one?
The InChIKey is JXDROGFIHJHERB-YIZRAAEISA-N. The full InChI is InChI=1S/C10H17NO2/c1-7-10(12)11-9-5-3-2-4-8(9)6-13-7/h7-9H,2-6H2,1H3,(H,11,12)/t7-,8+,9-/m0/s1.
What are the key properties of (3S,5aS,9aS)-3-methyl-1,5,5a,6,7,8,9,9a-octahydrobenzo[e][1,4]oxazepin-2-one?
(3S,5aS,9aS)-3-methyl-1,5,5a,6,7,8,9,9a-octahydrobenzo[e][1,4]oxazepin-2-one has a molecular weight of 183.25 g/mol, XLogP of 1.08, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,5aS,9aS)-3-methyl-1,5,5a,6,7,8,9,9a-octahydrobenzo[e][1,4]oxazepin-2-one is sourced from PubChem (CID 131086035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).