(4aS,9aS)-7-benzyl-4-(2-pyridin-3-ylethyl)-4a,5,6,8,9,9a-hexahydro-[1,4]oxazino[2,3-d]azepin-3-one

C22H27N3O2 — CID 134806513

IUPAC(4aS,9aS)-7-benzyl-4-(2-pyridin-3-ylethyl)-4a,5,6,8,9,9a-hexahydro-[1,4]oxazino[2,3-d]azepin-3-one
SMILESO=C1CO[C@H]2CCN(Cc3ccccc3)CC[C@@H]2N1CCc1cccnc1
InChIInChI=1S/C22H27N3O2/c26-22-17-27-21-10-13-24(16-19-5-2-1-3-6-19)12-9-20(21)25(22)14-8-18-7-4-11-23-15-18/h1-7,11,15,20-21H,8-10,12-14,16-17H2/t20-,21-/m0/s1
InChIKeyNOZKCPYYGFPMLI-SFTDATJTSA-N
MW365.48 g/mol
LogP2.52
Rot. Bonds5

About (4aS,9aS)-7-benzyl-4-(2-pyridin-3-ylethyl)-4a,5,6,8,9,9a-hexahydro-[1,4]oxazino[2,3-d]azepin-3-one

(4aS,9aS)-7-benzyl-4-(2-pyridin-3-ylethyl)-4a,5,6,8,9,9a-hexahydro-[1,4]oxazino[2,3-d]azepin-3-one (PubChem CID 134806513) has the molecular formula C22H27N3O2 and a molecular weight of 365.48 g/mol. Its IUPAC name is (4aS,9aS)-7-benzyl-4-(2-pyridin-3-ylethyl)-4a,5,6,8,9,9a-hexahydro-[1,4]oxazino[2,3-d]azepin-3-one.

Molecular Properties

Compound Name(4aS,9aS)-7-benzyl-4-(2-pyridin-3-ylethyl)-4a,5,6,8,9,9a-hexahydro-[1,4]oxazino[2,3-d]azepin-3-one
PubChem CID134806513
Molecular FormulaC22H27N3O2
Molecular Weight365.48 g/mol
Exact Mass365.21
IUPAC Name(4aS,9aS)-7-benzyl-4-(2-pyridin-3-ylethyl)-4a,5,6,8,9,9a-hexahydro-[1,4]oxazino[2,3-d]azepin-3-one
SMILESO=C1CO[C@H]2CCN(Cc3ccccc3)CC[C@@H]2N1CCc1cccnc1
InChIInChI=1S/C22H27N3O2/c26-22-17-27-21-10-13-24(16-19-5-2-1-3-6-19)12-9-20(21)25(22)14-8-18-7-4-11-23-15-18/h1-7,11,15,20-21H,8-10,12-14,16-17H2/t20-,21-/m0/s1
InChIKeyNOZKCPYYGFPMLI-SFTDATJTSA-N
XLogP2.52
TPSA45.67 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.48
LogP ≤ 52.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze (4aS,9aS)-7-benzyl-4-(2-pyridin-3-ylethyl)-4a,5,6,8,9,9a-hexahydro-[1,4]oxazino[2,3-d]azepin-3-one with MolForge

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Related Compounds

(4aS,9aS)-4-benzyl-7-(3-phenylpropyl)-4a,5,6,8,9,9a-hexahydro-[1,4]oxazino[2,3-d]azepin-3-one
CID 134805526
(4aS,9aS)-4-benzyl-7-[[3-(trifluoromethoxy)phenyl]methyl]-4a,5,6,8,9,9a-hexahydro-[1,4]oxazino[2,3-d]azepin-3-one
CID 134805514
1-(2-phenylethyl)-4-(pyridin-3-ylmethyl)piperazine;trihydrobromide
CID 68939346
(4aS,8aR)-1-[3-(dimethylamino)propyl]-6-(pyridin-3-ylmethyl)-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one
CID 133116816
4-benzyl-3-ethyl-1-(pyridin-3-ylmethyl)-1,4-diazepan-5-one
CID 56875104
4-[[(4aS,9aS)-3-oxo-4-phenyl-4a,5,6,8,9,9a-hexahydro-[1,4]oxazino[2,3-d]azepin-7-yl]methyl]benzonitrile
CID 134806491
1-benzyl-4a,5,6,7,8,8a-hexahydropyrido[3,4-b][1,4]oxazin-2-one
CID 151179103
1-benzyl-N-(pyridin-3-ylmethyl)piperidine-4-carboxamide
CID 3404052
(6R,10R)-5-methyl-8-(pyridin-3-ylmethyl)-2,11-dioxa-5,8-diazatricyclo[14.4.0.06,10]icosa-1(20),16,18-trien-4-one
CID 171689053
1-(pyridin-3-ylmethyl)piperidine-4-carbaldehyde
CID 42556102
1-(2-pyridin-3-ylethyl)pyrrolidin-2-one
CID 59074969
3-[[4-(4-fluorophenyl)piperidin-1-yl]methyl]pyridine
CID 16674606

Frequently Asked Questions

What is the IUPAC name of (4aS,9aS)-7-benzyl-4-(2-pyridin-3-ylethyl)-4a,5,6,8,9,9a-hexahydro-[1,4]oxazino[2,3-d]azepin-3-one?
The IUPAC name of (4aS,9aS)-7-benzyl-4-(2-pyridin-3-ylethyl)-4a,5,6,8,9,9a-hexahydro-[1,4]oxazino[2,3-d]azepin-3-one (CID 134806513) is (4aS,9aS)-7-benzyl-4-(2-pyridin-3-ylethyl)-4a,5,6,8,9,9a-hexahydro-[1,4]oxazino[2,3-d]azepin-3-one.
What is the SMILES notation for (4aS,9aS)-7-benzyl-4-(2-pyridin-3-ylethyl)-4a,5,6,8,9,9a-hexahydro-[1,4]oxazino[2,3-d]azepin-3-one?
The canonical SMILES for (4aS,9aS)-7-benzyl-4-(2-pyridin-3-ylethyl)-4a,5,6,8,9,9a-hexahydro-[1,4]oxazino[2,3-d]azepin-3-one is O=C1CO[C@H]2CCN(Cc3ccccc3)CC[C@@H]2N1CCc1cccnc1.
What is the InChIKey of (4aS,9aS)-7-benzyl-4-(2-pyridin-3-ylethyl)-4a,5,6,8,9,9a-hexahydro-[1,4]oxazino[2,3-d]azepin-3-one?
The InChIKey is NOZKCPYYGFPMLI-SFTDATJTSA-N. The full InChI is InChI=1S/C22H27N3O2/c26-22-17-27-21-10-13-24(16-19-5-2-1-3-6-19)12-9-20(21)25(22)14-8-18-7-4-11-23-15-18/h1-7,11,15,20-21H,8-10,12-14,16-17H2/t20-,21-/m0/s1.
What are the key properties of (4aS,9aS)-7-benzyl-4-(2-pyridin-3-ylethyl)-4a,5,6,8,9,9a-hexahydro-[1,4]oxazino[2,3-d]azepin-3-one?
(4aS,9aS)-7-benzyl-4-(2-pyridin-3-ylethyl)-4a,5,6,8,9,9a-hexahydro-[1,4]oxazino[2,3-d]azepin-3-one has a molecular weight of 365.48 g/mol, XLogP of 2.52, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4aS,9aS)-7-benzyl-4-(2-pyridin-3-ylethyl)-4a,5,6,8,9,9a-hexahydro-[1,4]oxazino[2,3-d]azepin-3-one is sourced from PubChem (CID 134806513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).