(5aR,9aR)-8-(oxan-4-ylmethyl)-4-phenyl-3,5a,6,7,9,9a-hexahydro-2H-pyrido[4,3-f][1,4]oxazepin-5-one

C20H28N2O3 — CID 97419351

IUPAC(5aR,9aR)-8-(oxan-4-ylmethyl)-4-phenyl-3,5a,6,7,9,9a-hexahydro-2H-pyrido[4,3-f][1,4]oxazepin-5-one
SMILESO=C1[C@@H]2CCN(CC3CCOCC3)C[C@@H]2OCCN1c1ccccc1
InChIInChI=1S/C20H28N2O3/c23-20-18-6-9-21(14-16-7-11-24-12-8-16)15-19(18)25-13-10-22(20)17-4-2-1-3-5-17/h1-5,16,18-19H,6-15H2/t18-,19+/m1/s1
InChIKeyLIFVGWJFIOBAPI-MOPGFXCFSA-N
MW344.45 g/mol
LogP2.17
Rot. Bonds3

About (5aR,9aR)-8-(oxan-4-ylmethyl)-4-phenyl-3,5a,6,7,9,9a-hexahydro-2H-pyrido[4,3-f][1,4]oxazepin-5-one

(5aR,9aR)-8-(oxan-4-ylmethyl)-4-phenyl-3,5a,6,7,9,9a-hexahydro-2H-pyrido[4,3-f][1,4]oxazepin-5-one (PubChem CID 97419351) has the molecular formula C20H28N2O3 and a molecular weight of 344.45 g/mol. Its IUPAC name is (5aR,9aR)-8-(oxan-4-ylmethyl)-4-phenyl-3,5a,6,7,9,9a-hexahydro-2H-pyrido[4,3-f][1,4]oxazepin-5-one.

Molecular Properties

Compound Name(5aR,9aR)-8-(oxan-4-ylmethyl)-4-phenyl-3,5a,6,7,9,9a-hexahydro-2H-pyrido[4,3-f][1,4]oxazepin-5-one
PubChem CID97419351
Molecular FormulaC20H28N2O3
Molecular Weight344.45 g/mol
Exact Mass344.21
IUPAC Name(5aR,9aR)-8-(oxan-4-ylmethyl)-4-phenyl-3,5a,6,7,9,9a-hexahydro-2H-pyrido[4,3-f][1,4]oxazepin-5-one
SMILESO=C1[C@@H]2CCN(CC3CCOCC3)C[C@@H]2OCCN1c1ccccc1
InChIInChI=1S/C20H28N2O3/c23-20-18-6-9-21(14-16-7-11-24-12-8-16)15-19(18)25-13-10-22(20)17-4-2-1-3-5-17/h1-5,16,18-19H,6-15H2/t18-,19+/m1/s1
InChIKeyLIFVGWJFIOBAPI-MOPGFXCFSA-N
XLogP2.17
TPSA42.01 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.45
LogP ≤ 52.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze (5aR,9aR)-8-(oxan-4-ylmethyl)-4-phenyl-3,5a,6,7,9,9a-hexahydro-2H-pyrido[4,3-f][1,4]oxazepin-5-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (5aR,9aR)-8-(oxan-4-ylmethyl)-4-phenyl-3,5a,6,7,9,9a-hexahydro-2H-pyrido[4,3-f][1,4]oxazepin-5-one?
The IUPAC name of (5aR,9aR)-8-(oxan-4-ylmethyl)-4-phenyl-3,5a,6,7,9,9a-hexahydro-2H-pyrido[4,3-f][1,4]oxazepin-5-one (CID 97419351) is (5aR,9aR)-8-(oxan-4-ylmethyl)-4-phenyl-3,5a,6,7,9,9a-hexahydro-2H-pyrido[4,3-f][1,4]oxazepin-5-one.
What is the SMILES notation for (5aR,9aR)-8-(oxan-4-ylmethyl)-4-phenyl-3,5a,6,7,9,9a-hexahydro-2H-pyrido[4,3-f][1,4]oxazepin-5-one?
The canonical SMILES for (5aR,9aR)-8-(oxan-4-ylmethyl)-4-phenyl-3,5a,6,7,9,9a-hexahydro-2H-pyrido[4,3-f][1,4]oxazepin-5-one is O=C1[C@@H]2CCN(CC3CCOCC3)C[C@@H]2OCCN1c1ccccc1.
What is the InChIKey of (5aR,9aR)-8-(oxan-4-ylmethyl)-4-phenyl-3,5a,6,7,9,9a-hexahydro-2H-pyrido[4,3-f][1,4]oxazepin-5-one?
The InChIKey is LIFVGWJFIOBAPI-MOPGFXCFSA-N. The full InChI is InChI=1S/C20H28N2O3/c23-20-18-6-9-21(14-16-7-11-24-12-8-16)15-19(18)25-13-10-22(20)17-4-2-1-3-5-17/h1-5,16,18-19H,6-15H2/t18-,19+/m1/s1.
What are the key properties of (5aR,9aR)-8-(oxan-4-ylmethyl)-4-phenyl-3,5a,6,7,9,9a-hexahydro-2H-pyrido[4,3-f][1,4]oxazepin-5-one?
(5aR,9aR)-8-(oxan-4-ylmethyl)-4-phenyl-3,5a,6,7,9,9a-hexahydro-2H-pyrido[4,3-f][1,4]oxazepin-5-one has a molecular weight of 344.45 g/mol, XLogP of 2.17, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5aR,9aR)-8-(oxan-4-ylmethyl)-4-phenyl-3,5a,6,7,9,9a-hexahydro-2H-pyrido[4,3-f][1,4]oxazepin-5-one is sourced from PubChem (CID 97419351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).