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

C17H25N3O4 — CID 97403392

IUPAC[(5aR,9aS)-4-(oxan-4-yl)-2,3,5,5a,6,7,9,9a-octahydropyrido[4,3-f][1,4]oxazepin-8-yl]-(1,2-oxazol-5-yl)methanone
SMILESO=C(c1ccno1)N1CC[C@@H]2CN(C3CCOCC3)CCO[C@@H]2C1
InChIInChI=1S/C17H25N3O4/c21-17(15-1-5-18-24-15)20-6-2-13-11-19(7-10-23-16(13)12-20)14-3-8-22-9-4-14/h1,5,13-14,16H,2-4,6-12H2/t13-,16-/m1/s1
InChIKeySAIFPZFQJUUUCW-CZUORRHYSA-N
MW335.40 g/mol
LogP1.02
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]-(1,2-oxazol-5-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]-(1,2-oxazol-5-yl)methanone (PubChem CID 97403392) has the molecular formula C17H25N3O4 and a molecular weight of 335.40 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]-(1,2-oxazol-5-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]-(1,2-oxazol-5-yl)methanone
PubChem CID97403392
Molecular FormulaC17H25N3O4
Molecular Weight335.40 g/mol
Exact Mass335.18
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]-(1,2-oxazol-5-yl)methanone
SMILESO=C(c1ccno1)N1CC[C@@H]2CN(C3CCOCC3)CCO[C@@H]2C1
InChIInChI=1S/C17H25N3O4/c21-17(15-1-5-18-24-15)20-6-2-13-11-19(7-10-23-16(13)12-20)14-3-8-22-9-4-14/h1,5,13-14,16H,2-4,6-12H2/t13-,16-/m1/s1
InChIKeySAIFPZFQJUUUCW-CZUORRHYSA-N
XLogP1.02
TPSA68.04 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.40
LogP ≤ 51.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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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]-(1,2-oxazol-5-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]-(1,2-oxazol-5-yl)methanone (CID 97403392) is [(5aR,9aS)-4-(oxan-4-yl)-2,3,5,5a,6,7,9,9a-octahydropyrido[4,3-f][1,4]oxazepin-8-yl]-(1,2-oxazol-5-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]-(1,2-oxazol-5-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]-(1,2-oxazol-5-yl)methanone is O=C(c1ccno1)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]-(1,2-oxazol-5-yl)methanone?
The InChIKey is SAIFPZFQJUUUCW-CZUORRHYSA-N. The full InChI is InChI=1S/C17H25N3O4/c21-17(15-1-5-18-24-15)20-6-2-13-11-19(7-10-23-16(13)12-20)14-3-8-22-9-4-14/h1,5,13-14,16H,2-4,6-12H2/t13-,16-/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]-(1,2-oxazol-5-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]-(1,2-oxazol-5-yl)methanone has a molecular weight of 335.40 g/mol, XLogP of 1.02, 2 rotatable bonds, 0 hydrogen bond donors, and 6 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]-(1,2-oxazol-5-yl)methanone is sourced from PubChem (CID 97403392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).