[(5aR,9aS)-4-(oxan-4-yl)-2,3,5,5a,6,7,9,9a-octahydropyrido[4,3-f][1,4]oxazepin-8-yl]-[(1R,5S)-3-oxabicyclo[3.1.0]hexan-6-yl]methanone

C19H30N2O4 — CID 131684968

IUPAC[(5aR,9aS)-4-(oxan-4-yl)-2,3,5,5a,6,7,9,9a-octahydropyrido[4,3-f][1,4]oxazepin-8-yl]-[(1R,5S)-3-oxabicyclo[3.1.0]hexan-6-yl]methanone
SMILESO=C(C1[C@H]2COC[C@@H]12)N1CC[C@@H]2CN(C3CCOCC3)CCO[C@@H]2C1
InChIInChI=1S/C19H30N2O4/c22-19(18-15-11-24-12-16(15)18)21-4-1-13-9-20(5-8-25-17(13)10-21)14-2-6-23-7-3-14/h13-18H,1-12H2/t13-,15-,16+,17-,18?/m1/s1
InChIKeyLSEZJUJAHCBRHD-SRKZOOFXSA-N
MW350.46 g/mol
LogP0.61
Rot. Bonds2

About [(5aR,9aS)-4-(oxan-4-yl)-2,3,5,5a,6,7,9,9a-octahydropyrido[4,3-f][1,4]oxazepin-8-yl]-[(1R,5S)-3-oxabicyclo[3.1.0]hexan-6-yl]methanone

[(5aR,9aS)-4-(oxan-4-yl)-2,3,5,5a,6,7,9,9a-octahydropyrido[4,3-f][1,4]oxazepin-8-yl]-[(1R,5S)-3-oxabicyclo[3.1.0]hexan-6-yl]methanone (PubChem CID 131684968) has the molecular formula C19H30N2O4 and a molecular weight of 350.46 g/mol. Its IUPAC name is [(5aR,9aS)-4-(oxan-4-yl)-2,3,5,5a,6,7,9,9a-octahydropyrido[4,3-f][1,4]oxazepin-8-yl]-[(1R,5S)-3-oxabicyclo[3.1.0]hexan-6-yl]methanone.

Molecular Properties

Compound Name[(5aR,9aS)-4-(oxan-4-yl)-2,3,5,5a,6,7,9,9a-octahydropyrido[4,3-f][1,4]oxazepin-8-yl]-[(1R,5S)-3-oxabicyclo[3.1.0]hexan-6-yl]methanone
PubChem CID131684968
Molecular FormulaC19H30N2O4
Molecular Weight350.46 g/mol
Exact Mass350.22
IUPAC Name[(5aR,9aS)-4-(oxan-4-yl)-2,3,5,5a,6,7,9,9a-octahydropyrido[4,3-f][1,4]oxazepin-8-yl]-[(1R,5S)-3-oxabicyclo[3.1.0]hexan-6-yl]methanone
SMILESO=C(C1[C@H]2COC[C@@H]12)N1CC[C@@H]2CN(C3CCOCC3)CCO[C@@H]2C1
InChIInChI=1S/C19H30N2O4/c22-19(18-15-11-24-12-16(15)18)21-4-1-13-9-20(5-8-25-17(13)10-21)14-2-6-23-7-3-14/h13-18H,1-12H2/t13-,15-,16+,17-,18?/m1/s1
InChIKeyLSEZJUJAHCBRHD-SRKZOOFXSA-N
XLogP0.61
TPSA51.24 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.46
LogP ≤ 50.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze [(5aR,9aS)-4-(oxan-4-yl)-2,3,5,5a,6,7,9,9a-octahydropyrido[4,3-f][1,4]oxazepin-8-yl]-[(1R,5S)-3-oxabicyclo[3.1.0]hexan-6-yl]methanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(5aR,9aS)-4-(oxan-4-yl)-2,3,5,5a,6,7,9,9a-octahydropyrido[4,3-f][1,4]oxazepin-8-yl]-[(1R,5S)-3-oxabicyclo[3.1.0]hexan-6-yl]methanone?
The IUPAC name of [(5aR,9aS)-4-(oxan-4-yl)-2,3,5,5a,6,7,9,9a-octahydropyrido[4,3-f][1,4]oxazepin-8-yl]-[(1R,5S)-3-oxabicyclo[3.1.0]hexan-6-yl]methanone (CID 131684968) is [(5aR,9aS)-4-(oxan-4-yl)-2,3,5,5a,6,7,9,9a-octahydropyrido[4,3-f][1,4]oxazepin-8-yl]-[(1R,5S)-3-oxabicyclo[3.1.0]hexan-6-yl]methanone.
What is the SMILES notation for [(5aR,9aS)-4-(oxan-4-yl)-2,3,5,5a,6,7,9,9a-octahydropyrido[4,3-f][1,4]oxazepin-8-yl]-[(1R,5S)-3-oxabicyclo[3.1.0]hexan-6-yl]methanone?
The canonical SMILES for [(5aR,9aS)-4-(oxan-4-yl)-2,3,5,5a,6,7,9,9a-octahydropyrido[4,3-f][1,4]oxazepin-8-yl]-[(1R,5S)-3-oxabicyclo[3.1.0]hexan-6-yl]methanone is O=C(C1[C@H]2COC[C@@H]12)N1CC[C@@H]2CN(C3CCOCC3)CCO[C@@H]2C1.
What is the InChIKey of [(5aR,9aS)-4-(oxan-4-yl)-2,3,5,5a,6,7,9,9a-octahydropyrido[4,3-f][1,4]oxazepin-8-yl]-[(1R,5S)-3-oxabicyclo[3.1.0]hexan-6-yl]methanone?
The InChIKey is LSEZJUJAHCBRHD-SRKZOOFXSA-N. The full InChI is InChI=1S/C19H30N2O4/c22-19(18-15-11-24-12-16(15)18)21-4-1-13-9-20(5-8-25-17(13)10-21)14-2-6-23-7-3-14/h13-18H,1-12H2/t13-,15-,16+,17-,18?/m1/s1.
What are the key properties of [(5aR,9aS)-4-(oxan-4-yl)-2,3,5,5a,6,7,9,9a-octahydropyrido[4,3-f][1,4]oxazepin-8-yl]-[(1R,5S)-3-oxabicyclo[3.1.0]hexan-6-yl]methanone?
[(5aR,9aS)-4-(oxan-4-yl)-2,3,5,5a,6,7,9,9a-octahydropyrido[4,3-f][1,4]oxazepin-8-yl]-[(1R,5S)-3-oxabicyclo[3.1.0]hexan-6-yl]methanone has a molecular weight of 350.46 g/mol, XLogP of 0.61, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(5aR,9aS)-4-(oxan-4-yl)-2,3,5,5a,6,7,9,9a-octahydropyrido[4,3-f][1,4]oxazepin-8-yl]-[(1R,5S)-3-oxabicyclo[3.1.0]hexan-6-yl]methanone is sourced from PubChem (CID 131684968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).