(5aS,9aR)-8-phenyl-4-(pyridin-4-ylmethyl)-2,3,5,5a,6,7,9,9a-octahydropyrido[4,3-f][1,4]oxazepine

C20H25N3O — CID 124911446

IUPAC(5aS,9aR)-8-phenyl-4-(pyridin-4-ylmethyl)-2,3,5,5a,6,7,9,9a-octahydropyrido[4,3-f][1,4]oxazepine
SMILESc1ccc(N2CC[C@H]3CN(Cc4ccncc4)CCO[C@H]3C2)cc1
InChIInChI=1S/C20H25N3O/c1-2-4-19(5-3-1)23-11-8-18-15-22(12-13-24-20(18)16-23)14-17-6-9-21-10-7-17/h1-7,9-10,18,20H,8,11-16H2/t18-,20-/m0/s1
InChIKeyOFWUCLJYNJLBEK-ICSRJNTNSA-N
MW323.44 g/mol
LogP2.81
Rot. Bonds3

About (5aS,9aR)-8-phenyl-4-(pyridin-4-ylmethyl)-2,3,5,5a,6,7,9,9a-octahydropyrido[4,3-f][1,4]oxazepine

(5aS,9aR)-8-phenyl-4-(pyridin-4-ylmethyl)-2,3,5,5a,6,7,9,9a-octahydropyrido[4,3-f][1,4]oxazepine (PubChem CID 124911446) has the molecular formula C20H25N3O and a molecular weight of 323.44 g/mol. Its IUPAC name is (5aS,9aR)-8-phenyl-4-(pyridin-4-ylmethyl)-2,3,5,5a,6,7,9,9a-octahydropyrido[4,3-f][1,4]oxazepine.

Molecular Properties

Compound Name(5aS,9aR)-8-phenyl-4-(pyridin-4-ylmethyl)-2,3,5,5a,6,7,9,9a-octahydropyrido[4,3-f][1,4]oxazepine
PubChem CID124911446
Molecular FormulaC20H25N3O
Molecular Weight323.44 g/mol
Exact Mass323.20
IUPAC Name(5aS,9aR)-8-phenyl-4-(pyridin-4-ylmethyl)-2,3,5,5a,6,7,9,9a-octahydropyrido[4,3-f][1,4]oxazepine
SMILESc1ccc(N2CC[C@H]3CN(Cc4ccncc4)CCO[C@H]3C2)cc1
InChIInChI=1S/C20H25N3O/c1-2-4-19(5-3-1)23-11-8-18-15-22(12-13-24-20(18)16-23)14-17-6-9-21-10-7-17/h1-7,9-10,18,20H,8,11-16H2/t18-,20-/m0/s1
InChIKeyOFWUCLJYNJLBEK-ICSRJNTNSA-N
XLogP2.81
TPSA28.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.44
LogP ≤ 52.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze (5aS,9aR)-8-phenyl-4-(pyridin-4-ylmethyl)-2,3,5,5a,6,7,9,9a-octahydropyrido[4,3-f][1,4]oxazepine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(5aS,9aR)-8-(3-fluorophenyl)-4-(pyridin-3-ylmethyl)-2,3,5,5a,6,7,9,9a-octahydropyrido[4,3-f][1,4]oxazepine
CID 124783368
(5aR,9aS)-8-(6-methylpyridazin-3-yl)-4-(pyridin-4-ylmethyl)-2,3,5,5a,6,7,9,9a-octahydropyrido[4,3-f][1,4]oxazepine;bis(2,2,2-trifluoroacetic acid)
CID 155838827
[(5aR,9aS)-4-(pyridin-4-ylmethyl)-2,3,5,5a,6,7,9,9a-octahydropyrido[4,3-f][1,4]oxazepin-8-yl]-[(1S,5R)-3-oxabicyclo[3.1.0]hexan-6-yl]methanone
CID 131684972
(5aR,9aS)-8-(oxolan-3-yl)-4-(pyridin-4-ylmethyl)-2,3,5,5a,6,7,9,9a-octahydropyrido[4,3-f][1,4]oxazepine;tris(2,2,2-trifluoroacetic acid)
CID 155835864
(5aS,9aR)-8-cyclopropylsulfonyl-4-(pyridin-3-ylmethyl)-2,3,5,5a,6,7,9,9a-octahydropyrido[4,3-f][1,4]oxazepine
CID 124779495
(5aS,9aR)-8-(pyridin-2-ylmethyl)-4-(pyridin-3-ylmethyl)-2,3,5,5a,6,7,9,9a-octahydropyrido[4,3-f][1,4]oxazepine
CID 124912085
2-(chloromethyl)-4-(pyridin-4-ylmethyl)morpholine
CID 81210247
[4-(pyridin-4-ylmethyl)morpholin-2-yl]methanol
CID 79841050
2-(1-benzylpiperidin-4-yl)-4-[(4-methoxyphenyl)methyl]morpholine
CID 129053759
4-(1-benzylpyrrolidin-3-yl)pyridine
CID 11085844
(5aR,9aS)-4-(pyridin-3-ylmethyl)-8-(1,3-thiazol-2-ylmethyl)-2,3,5,5a,6,7,9,9a-octahydropyrido[4,3-f][1,4]oxazepine
CID 97403395
(5aR,9aS)-8-cyclopropylsulfonyl-4-(pyridin-3-ylmethyl)-2,3,5,5a,6,7,9,9a-octahydropyrido[4,3-f][1,4]oxazepine;2,2,2-trifluoroacetic acid
CID 171695773

Frequently Asked Questions

What is the IUPAC name of (5aS,9aR)-8-phenyl-4-(pyridin-4-ylmethyl)-2,3,5,5a,6,7,9,9a-octahydropyrido[4,3-f][1,4]oxazepine?
The IUPAC name of (5aS,9aR)-8-phenyl-4-(pyridin-4-ylmethyl)-2,3,5,5a,6,7,9,9a-octahydropyrido[4,3-f][1,4]oxazepine (CID 124911446) is (5aS,9aR)-8-phenyl-4-(pyridin-4-ylmethyl)-2,3,5,5a,6,7,9,9a-octahydropyrido[4,3-f][1,4]oxazepine.
What is the SMILES notation for (5aS,9aR)-8-phenyl-4-(pyridin-4-ylmethyl)-2,3,5,5a,6,7,9,9a-octahydropyrido[4,3-f][1,4]oxazepine?
The canonical SMILES for (5aS,9aR)-8-phenyl-4-(pyridin-4-ylmethyl)-2,3,5,5a,6,7,9,9a-octahydropyrido[4,3-f][1,4]oxazepine is c1ccc(N2CC[C@H]3CN(Cc4ccncc4)CCO[C@H]3C2)cc1.
What is the InChIKey of (5aS,9aR)-8-phenyl-4-(pyridin-4-ylmethyl)-2,3,5,5a,6,7,9,9a-octahydropyrido[4,3-f][1,4]oxazepine?
The InChIKey is OFWUCLJYNJLBEK-ICSRJNTNSA-N. The full InChI is InChI=1S/C20H25N3O/c1-2-4-19(5-3-1)23-11-8-18-15-22(12-13-24-20(18)16-23)14-17-6-9-21-10-7-17/h1-7,9-10,18,20H,8,11-16H2/t18-,20-/m0/s1.
What are the key properties of (5aS,9aR)-8-phenyl-4-(pyridin-4-ylmethyl)-2,3,5,5a,6,7,9,9a-octahydropyrido[4,3-f][1,4]oxazepine?
(5aS,9aR)-8-phenyl-4-(pyridin-4-ylmethyl)-2,3,5,5a,6,7,9,9a-octahydropyrido[4,3-f][1,4]oxazepine has a molecular weight of 323.44 g/mol, XLogP of 2.81, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5aS,9aR)-8-phenyl-4-(pyridin-4-ylmethyl)-2,3,5,5a,6,7,9,9a-octahydropyrido[4,3-f][1,4]oxazepine is sourced from PubChem (CID 124911446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).