2-[(8-benzylspiro[1,3,4,7,9,9a-hexahydropyrazino[2,1-c][1,4]oxazine-6,3'-azetidine]-1'-yl)methyl]phenol

C23H29N3O2 — CID 162985467

IUPAC2-[(8-benzylspiro[1,3,4,7,9,9a-hexahydropyrazino[2,1-c][1,4]oxazine-6,3'-azetidine]-1'-yl)methyl]phenol
SMILESOc1ccccc1CN1CC2(CN(Cc3ccccc3)CC3COCCN32)C1
InChIInChI=1S/C23H29N3O2/c27-22-9-5-4-8-20(22)13-25-17-23(18-25)16-24(12-19-6-2-1-3-7-19)14-21-15-28-11-10-26(21)23/h1-9,21,27H,10-18H2
InChIKeyHTHRBBWPWLQBDB-UHFFFAOYSA-N
MW379.50 g/mol
LogP2.16
Rot. Bonds4

About 2-[(8-benzylspiro[1,3,4,7,9,9a-hexahydropyrazino[2,1-c][1,4]oxazine-6,3'-azetidine]-1'-yl)methyl]phenol

2-[(8-benzylspiro[1,3,4,7,9,9a-hexahydropyrazino[2,1-c][1,4]oxazine-6,3'-azetidine]-1'-yl)methyl]phenol (PubChem CID 162985467) has the molecular formula C23H29N3O2 and a molecular weight of 379.50 g/mol. Its IUPAC name is 2-[(8-benzylspiro[1,3,4,7,9,9a-hexahydropyrazino[2,1-c][1,4]oxazine-6,3'-azetidine]-1'-yl)methyl]phenol.

Molecular Properties

Compound Name2-[(8-benzylspiro[1,3,4,7,9,9a-hexahydropyrazino[2,1-c][1,4]oxazine-6,3'-azetidine]-1'-yl)methyl]phenol
PubChem CID162985467
Molecular FormulaC23H29N3O2
Molecular Weight379.50 g/mol
Exact Mass379.23
IUPAC Name2-[(8-benzylspiro[1,3,4,7,9,9a-hexahydropyrazino[2,1-c][1,4]oxazine-6,3'-azetidine]-1'-yl)methyl]phenol
SMILESOc1ccccc1CN1CC2(CN(Cc3ccccc3)CC3COCCN32)C1
InChIInChI=1S/C23H29N3O2/c27-22-9-5-4-8-20(22)13-25-17-23(18-25)16-24(12-19-6-2-1-3-7-19)14-21-15-28-11-10-26(21)23/h1-9,21,27H,10-18H2
InChIKeyHTHRBBWPWLQBDB-UHFFFAOYSA-N
XLogP2.16
TPSA39.18 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.50
LogP ≤ 52.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

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Related Compounds

1-[1'-[(2-hydroxyphenyl)methyl]spiro[1,3,4,7,9,9a-hexahydropyrazino[2,1-c][1,4]oxazine-6,3'-azetidine]-8-yl]ethanone
CID 162790345
(7R,8aR)-2-benzyl-1'-[(2-fluorophenyl)methyl]spiro[1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-4,3'-azetidine]-7-ol
CID 125416784
(7R,8aS)-2-benzyl-1'-[(2-methoxyphenyl)methyl]spiro[1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-4,3'-azetidine]-7-ol
CID 125418448
[1'-(3,3-dimethylbutyl)spiro[1,3,4,7,9,9a-hexahydropyrazino[2,1-c][1,4]oxazine-6,3'-azetidine]-8-yl]-phenylmethanone
CID 163100147
3-[[(7R,8aR)-2-benzyl-7-hydroxyspiro[1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-4,3'-azetidine]-1'-yl]methyl]benzoic acid
CID 125417135
1-[(7R,8aS)-2-benzyl-7-hydroxyspiro[1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-4,3'-azetidine]-1'-yl]-2-phenylethanone
CID 125418692
2-benzyl-1'-(cyclopropylmethyl)spiro[1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-4,3'-azetidine]-7-ol
CID 163075788
(7R,8aR)-2-benzyl-1'-(pyridin-2-ylmethyl)spiro[1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-4,3'-azetidine]-7-ol
CID 125418490
1-(8-benzoylspiro[1,3,4,7,9,9a-hexahydropyrazino[2,1-c][1,4]oxazine-6,3'-azetidine]-1'-yl)-2,2-dimethylpropan-1-one
CID 162790517
[(3S,5S)-1-benzyl-5-morpholin-4-ylpiperidin-3-yl]carbamic acid
CID 155094277
(6R)-1-benzyl-4-(2-morpholin-4-ylethyl)-1,4-diazepan-6-ol
CID 97435614
2-methyl-1-[1'-(2-methylpropyl)spiro[1,3,4,7,9,9a-hexahydropyrazino[2,1-c][1,4]oxazine-6,3'-azetidine]-8-yl]propan-1-one
CID 162827915

Frequently Asked Questions

What is the IUPAC name of 2-[(8-benzylspiro[1,3,4,7,9,9a-hexahydropyrazino[2,1-c][1,4]oxazine-6,3'-azetidine]-1'-yl)methyl]phenol?
The IUPAC name of 2-[(8-benzylspiro[1,3,4,7,9,9a-hexahydropyrazino[2,1-c][1,4]oxazine-6,3'-azetidine]-1'-yl)methyl]phenol (CID 162985467) is 2-[(8-benzylspiro[1,3,4,7,9,9a-hexahydropyrazino[2,1-c][1,4]oxazine-6,3'-azetidine]-1'-yl)methyl]phenol.
What is the SMILES notation for 2-[(8-benzylspiro[1,3,4,7,9,9a-hexahydropyrazino[2,1-c][1,4]oxazine-6,3'-azetidine]-1'-yl)methyl]phenol?
The canonical SMILES for 2-[(8-benzylspiro[1,3,4,7,9,9a-hexahydropyrazino[2,1-c][1,4]oxazine-6,3'-azetidine]-1'-yl)methyl]phenol is Oc1ccccc1CN1CC2(CN(Cc3ccccc3)CC3COCCN32)C1.
What is the InChIKey of 2-[(8-benzylspiro[1,3,4,7,9,9a-hexahydropyrazino[2,1-c][1,4]oxazine-6,3'-azetidine]-1'-yl)methyl]phenol?
The InChIKey is HTHRBBWPWLQBDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29N3O2/c27-22-9-5-4-8-20(22)13-25-17-23(18-25)16-24(12-19-6-2-1-3-7-19)14-21-15-28-11-10-26(21)23/h1-9,21,27H,10-18H2.
What are the key properties of 2-[(8-benzylspiro[1,3,4,7,9,9a-hexahydropyrazino[2,1-c][1,4]oxazine-6,3'-azetidine]-1'-yl)methyl]phenol?
2-[(8-benzylspiro[1,3,4,7,9,9a-hexahydropyrazino[2,1-c][1,4]oxazine-6,3'-azetidine]-1'-yl)methyl]phenol has a molecular weight of 379.50 g/mol, XLogP of 2.16, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(8-benzylspiro[1,3,4,7,9,9a-hexahydropyrazino[2,1-c][1,4]oxazine-6,3'-azetidine]-1'-yl)methyl]phenol is sourced from PubChem (CID 162985467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).