[(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

C20H27N3O3 — CID 131684972

IUPAC[(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
SMILESO=C(C1[C@H]2COC[C@@H]12)N1CC[C@@H]2CN(Cc3ccncc3)CCO[C@@H]2C1
InChIInChI=1S/C20H27N3O3/c24-20(19-16-12-25-13-17(16)19)23-6-3-15-10-22(7-8-26-18(15)11-23)9-14-1-4-21-5-2-14/h1-2,4-5,15-19H,3,6-13H2/t15-,16-,17+,18-,19?/m1/s1
InChIKeyRHJDZIQHDRBDFG-DQROZCCUSA-N
MW357.45 g/mol
LogP1.02
Rot. Bonds3

About [(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

[(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 (PubChem CID 131684972) has the molecular formula C20H27N3O3 and a molecular weight of 357.45 g/mol. Its IUPAC name is [(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.

Molecular Properties

Compound Name[(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
PubChem CID131684972
Molecular FormulaC20H27N3O3
Molecular Weight357.45 g/mol
Exact Mass357.21
IUPAC Name[(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
SMILESO=C(C1[C@H]2COC[C@@H]12)N1CC[C@@H]2CN(Cc3ccncc3)CCO[C@@H]2C1
InChIInChI=1S/C20H27N3O3/c24-20(19-16-12-25-13-17(16)19)23-6-3-15-10-22(7-8-26-18(15)11-23)9-14-1-4-21-5-2-14/h1-2,4-5,15-19H,3,6-13H2/t15-,16-,17+,18-,19?/m1/s1
InChIKeyRHJDZIQHDRBDFG-DQROZCCUSA-N
XLogP1.02
TPSA54.90 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.45
LogP ≤ 51.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze [(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 with MolForge

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Related Compounds

(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
(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
[(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
(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
[4-(pyridin-4-ylmethyl)morpholin-2-yl]methanol
CID 79841050
2-(chloromethyl)-4-(pyridin-4-ylmethyl)morpholine
CID 81210247
2-[(1S,3aR,7aR)-5-(pyridin-4-ylmethyl)-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-1-yl]-1-(2-oxa-8-azaspiro[4.5]decan-8-yl)ethanone
CID 131685746
(5aR,9aR)-8-(3-hydroxycyclobutanecarbonyl)-4-(pyridin-4-ylmethyl)-3,5a,6,7,9,9a-hexahydro-2H-pyrido[4,3-f][1,4]oxazepin-5-one
CID 131688239
(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,8aS)-4-(thiophen-2-ylmethyl)-3,5,5a,6,8,8a-hexahydro-2H-pyrrolo[3,4-f][1,4]oxazepin-7-yl]-pyridin-4-ylmethanone
CID 97420397
[(4aS,8aS)-4-(pyridin-4-ylmethyl)-3,4a,5,7,8,8a-hexahydro-2H-pyrido[4,3-b][1,4]oxazin-6-yl]-[(1S,2S)-2-methylcyclopropyl]methanone
CID 98894876
(5aR,9aS)-8-(oxan-4-yl)-4-(pyridin-3-ylmethyl)-2,3,5,5a,6,7,9,9a-octahydropyrido[4,3-f][1,4]oxazepine;tris(2,2,2-trifluoroacetic acid)
CID 155841840

Frequently Asked Questions

What is the IUPAC name of [(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?
The IUPAC name of [(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) is [(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.
What is the SMILES notation for [(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?
The canonical SMILES for [(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 is O=C(C1[C@H]2COC[C@@H]12)N1CC[C@@H]2CN(Cc3ccncc3)CCO[C@@H]2C1.
What is the InChIKey of [(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?
The InChIKey is RHJDZIQHDRBDFG-DQROZCCUSA-N. The full InChI is InChI=1S/C20H27N3O3/c24-20(19-16-12-25-13-17(16)19)23-6-3-15-10-22(7-8-26-18(15)11-23)9-14-1-4-21-5-2-14/h1-2,4-5,15-19H,3,6-13H2/t15-,16-,17+,18-,19?/m1/s1.
What are the key properties of [(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?
[(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 has a molecular weight of 357.45 g/mol, XLogP of 1.02, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(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 is sourced from PubChem (CID 131684972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).