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

C20H23N3O2 — CID 97419342

IUPAC(5aR,9aR)-4-phenyl-8-(pyridin-4-ylmethyl)-3,5a,6,7,9,9a-hexahydro-2H-pyrido[4,3-f][1,4]oxazepin-5-one
SMILESO=C1[C@@H]2CCN(Cc3ccncc3)C[C@@H]2OCCN1c1ccccc1
InChIInChI=1S/C20H23N3O2/c24-20-18-8-11-22(14-16-6-9-21-10-7-16)15-19(18)25-13-12-23(20)17-4-2-1-3-5-17/h1-7,9-10,18-19H,8,11-15H2/t18-,19+/m1/s1
InChIKeyOWHJJQYMAZPLNB-MOPGFXCFSA-N
MW337.42 g/mol
LogP2.34
Rot. Bonds3

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

(5aR,9aR)-4-phenyl-8-(pyridin-4-ylmethyl)-3,5a,6,7,9,9a-hexahydro-2H-pyrido[4,3-f][1,4]oxazepin-5-one (PubChem CID 97419342) has the molecular formula C20H23N3O2 and a molecular weight of 337.42 g/mol. Its IUPAC name is (5aR,9aR)-4-phenyl-8-(pyridin-4-ylmethyl)-3,5a,6,7,9,9a-hexahydro-2H-pyrido[4,3-f][1,4]oxazepin-5-one.

Molecular Properties

Compound Name(5aR,9aR)-4-phenyl-8-(pyridin-4-ylmethyl)-3,5a,6,7,9,9a-hexahydro-2H-pyrido[4,3-f][1,4]oxazepin-5-one
PubChem CID97419342
Molecular FormulaC20H23N3O2
Molecular Weight337.42 g/mol
Exact Mass337.18
IUPAC Name(5aR,9aR)-4-phenyl-8-(pyridin-4-ylmethyl)-3,5a,6,7,9,9a-hexahydro-2H-pyrido[4,3-f][1,4]oxazepin-5-one
SMILESO=C1[C@@H]2CCN(Cc3ccncc3)C[C@@H]2OCCN1c1ccccc1
InChIInChI=1S/C20H23N3O2/c24-20-18-8-11-22(14-16-6-9-21-10-7-16)15-19(18)25-13-12-23(20)17-4-2-1-3-5-17/h1-7,9-10,18-19H,8,11-15H2/t18-,19+/m1/s1
InChIKeyOWHJJQYMAZPLNB-MOPGFXCFSA-N
XLogP2.34
TPSA45.67 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.42
LogP ≤ 52.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze (5aR,9aR)-4-phenyl-8-(pyridin-4-ylmethyl)-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)-4-phenyl-8-(pyridin-4-ylmethyl)-3,5a,6,7,9,9a-hexahydro-2H-pyrido[4,3-f][1,4]oxazepin-5-one?
The IUPAC name of (5aR,9aR)-4-phenyl-8-(pyridin-4-ylmethyl)-3,5a,6,7,9,9a-hexahydro-2H-pyrido[4,3-f][1,4]oxazepin-5-one (CID 97419342) is (5aR,9aR)-4-phenyl-8-(pyridin-4-ylmethyl)-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)-4-phenyl-8-(pyridin-4-ylmethyl)-3,5a,6,7,9,9a-hexahydro-2H-pyrido[4,3-f][1,4]oxazepin-5-one?
The canonical SMILES for (5aR,9aR)-4-phenyl-8-(pyridin-4-ylmethyl)-3,5a,6,7,9,9a-hexahydro-2H-pyrido[4,3-f][1,4]oxazepin-5-one is O=C1[C@@H]2CCN(Cc3ccncc3)C[C@@H]2OCCN1c1ccccc1.
What is the InChIKey of (5aR,9aR)-4-phenyl-8-(pyridin-4-ylmethyl)-3,5a,6,7,9,9a-hexahydro-2H-pyrido[4,3-f][1,4]oxazepin-5-one?
The InChIKey is OWHJJQYMAZPLNB-MOPGFXCFSA-N. The full InChI is InChI=1S/C20H23N3O2/c24-20-18-8-11-22(14-16-6-9-21-10-7-16)15-19(18)25-13-12-23(20)17-4-2-1-3-5-17/h1-7,9-10,18-19H,8,11-15H2/t18-,19+/m1/s1.
What are the key properties of (5aR,9aR)-4-phenyl-8-(pyridin-4-ylmethyl)-3,5a,6,7,9,9a-hexahydro-2H-pyrido[4,3-f][1,4]oxazepin-5-one?
(5aR,9aR)-4-phenyl-8-(pyridin-4-ylmethyl)-3,5a,6,7,9,9a-hexahydro-2H-pyrido[4,3-f][1,4]oxazepin-5-one has a molecular weight of 337.42 g/mol, XLogP of 2.34, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5aR,9aR)-4-phenyl-8-(pyridin-4-ylmethyl)-3,5a,6,7,9,9a-hexahydro-2H-pyrido[4,3-f][1,4]oxazepin-5-one is sourced from PubChem (CID 97419342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).