2-[8-amino-5-(2-phenylethyl)-2,3,6,7,9,10-hexahydro-[1,4]oxazino[2,3-h][3]benzazepin-4-yl]ethanol

C22H29N3O2 — CID 71228822

IUPAC2-[8-amino-5-(2-phenylethyl)-2,3,6,7,9,10-hexahydro-[1,4]oxazino[2,3-h][3]benzazepin-4-yl]ethanol
SMILESNN1CCc2cc3c(c(CCc4ccccc4)c2CC1)N(CCO)CCO3
InChIInChI=1S/C22H29N3O2/c23-25-10-8-18-16-21-22(24(12-14-26)13-15-27-21)20(19(18)9-11-25)7-6-17-4-2-1-3-5-17/h1-5,16,26H,6-15,23H2
InChIKeyPYPCZPJEPDJYPN-UHFFFAOYSA-N
MW367.49 g/mol
LogP1.94
Rot. Bonds5

About 2-[8-amino-5-(2-phenylethyl)-2,3,6,7,9,10-hexahydro-[1,4]oxazino[2,3-h][3]benzazepin-4-yl]ethanol

2-[8-amino-5-(2-phenylethyl)-2,3,6,7,9,10-hexahydro-[1,4]oxazino[2,3-h][3]benzazepin-4-yl]ethanol (PubChem CID 71228822) has the molecular formula C22H29N3O2 and a molecular weight of 367.49 g/mol. Its IUPAC name is 2-[8-amino-5-(2-phenylethyl)-2,3,6,7,9,10-hexahydro-[1,4]oxazino[2,3-h][3]benzazepin-4-yl]ethanol.

Molecular Properties

Compound Name2-[8-amino-5-(2-phenylethyl)-2,3,6,7,9,10-hexahydro-[1,4]oxazino[2,3-h][3]benzazepin-4-yl]ethanol
PubChem CID71228822
Molecular FormulaC22H29N3O2
Molecular Weight367.49 g/mol
Exact Mass367.23
IUPAC Name2-[8-amino-5-(2-phenylethyl)-2,3,6,7,9,10-hexahydro-[1,4]oxazino[2,3-h][3]benzazepin-4-yl]ethanol
SMILESNN1CCc2cc3c(c(CCc4ccccc4)c2CC1)N(CCO)CCO3
InChIInChI=1S/C22H29N3O2/c23-25-10-8-18-16-21-22(24(12-14-26)13-15-27-21)20(19(18)9-11-25)7-6-17-4-2-1-3-5-17/h1-5,16,26H,6-15,23H2
InChIKeyPYPCZPJEPDJYPN-UHFFFAOYSA-N
XLogP1.94
TPSA61.96 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.49
LogP ≤ 51.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydrazine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[8-amino-5-(2-phenylethyl)-2,3,6,7,9,10-hexahydro-[1,4]oxazino[2,3-h][3]benzazepin-4-yl]ethanol?
The IUPAC name of 2-[8-amino-5-(2-phenylethyl)-2,3,6,7,9,10-hexahydro-[1,4]oxazino[2,3-h][3]benzazepin-4-yl]ethanol (CID 71228822) is 2-[8-amino-5-(2-phenylethyl)-2,3,6,7,9,10-hexahydro-[1,4]oxazino[2,3-h][3]benzazepin-4-yl]ethanol.
What is the SMILES notation for 2-[8-amino-5-(2-phenylethyl)-2,3,6,7,9,10-hexahydro-[1,4]oxazino[2,3-h][3]benzazepin-4-yl]ethanol?
The canonical SMILES for 2-[8-amino-5-(2-phenylethyl)-2,3,6,7,9,10-hexahydro-[1,4]oxazino[2,3-h][3]benzazepin-4-yl]ethanol is NN1CCc2cc3c(c(CCc4ccccc4)c2CC1)N(CCO)CCO3.
What is the InChIKey of 2-[8-amino-5-(2-phenylethyl)-2,3,6,7,9,10-hexahydro-[1,4]oxazino[2,3-h][3]benzazepin-4-yl]ethanol?
The InChIKey is PYPCZPJEPDJYPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29N3O2/c23-25-10-8-18-16-21-22(24(12-14-26)13-15-27-21)20(19(18)9-11-25)7-6-17-4-2-1-3-5-17/h1-5,16,26H,6-15,23H2.
What are the key properties of 2-[8-amino-5-(2-phenylethyl)-2,3,6,7,9,10-hexahydro-[1,4]oxazino[2,3-h][3]benzazepin-4-yl]ethanol?
2-[8-amino-5-(2-phenylethyl)-2,3,6,7,9,10-hexahydro-[1,4]oxazino[2,3-h][3]benzazepin-4-yl]ethanol has a molecular weight of 367.49 g/mol, XLogP of 1.94, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[8-amino-5-(2-phenylethyl)-2,3,6,7,9,10-hexahydro-[1,4]oxazino[2,3-h][3]benzazepin-4-yl]ethanol is sourced from PubChem (CID 71228822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).