2-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-1-(4-fluorophenyl)ethanamine

C17H19FN2O — CID 107521114

IUPAC2-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-1-(4-fluorophenyl)ethanamine
SMILESNC(CN1CCOc2ccccc2C1)c1ccc(F)cc1
InChIInChI=1S/C17H19FN2O/c18-15-7-5-13(6-8-15)16(19)12-20-9-10-21-17-4-2-1-3-14(17)11-20/h1-8,16H,9-12,19H2
InChIKeyBOLJTMUEISKWIT-UHFFFAOYSA-N
MW286.35 g/mol
LogP2.72
Rot. Bonds3

About 2-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-1-(4-fluorophenyl)ethanamine

2-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-1-(4-fluorophenyl)ethanamine (PubChem CID 107521114) has the molecular formula C17H19FN2O and a molecular weight of 286.35 g/mol. Its IUPAC name is 2-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-1-(4-fluorophenyl)ethanamine.

Molecular Properties

Compound Name2-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-1-(4-fluorophenyl)ethanamine
PubChem CID107521114
Molecular FormulaC17H19FN2O
Molecular Weight286.35 g/mol
Exact Mass286.15
IUPAC Name2-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-1-(4-fluorophenyl)ethanamine
SMILESNC(CN1CCOc2ccccc2C1)c1ccc(F)cc1
InChIInChI=1S/C17H19FN2O/c18-15-7-5-13(6-8-15)16(19)12-20-9-10-21-17-4-2-1-3-14(17)11-20/h1-8,16H,9-12,19H2
InChIKeyBOLJTMUEISKWIT-UHFFFAOYSA-N
XLogP2.72
TPSA38.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.35
LogP ≤ 52.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(2S)-1-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)pentan-2-amine
CID 112736679
(1R)-2-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-1-(2-fluorophenyl)ethanol
CID 124506000
1-cyclopropyl-3-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)propan-2-amine
CID 112735507
2-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-1-(4-methylphenyl)ethanol
CID 63192897
methyl 2-amino-3-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)propanoate
CID 55159851
4-[(3-bromo-5-fluorophenyl)methyl]-3,5-dihydro-2H-1,4-benzoxazepine
CID 79706573
1-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-N-methylpropan-2-amine
CID 63189675
3-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-2-phenylpropanenitrile
CID 64536951
6-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)hexan-2-amine
CID 63189422
3-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-2-methylpropanimidamide
CID 63193188
4-propyl-3,5-dihydro-2H-1,4-benzoxazepine
CID 121184859
3-(3,4-dihydro-1H-isoquinolin-2-yl)-1-(4-fluorophenyl)propan-1-amine
CID 62643238

Frequently Asked Questions

What is the IUPAC name of 2-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-1-(4-fluorophenyl)ethanamine?
The IUPAC name of 2-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-1-(4-fluorophenyl)ethanamine (CID 107521114) is 2-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-1-(4-fluorophenyl)ethanamine.
What is the SMILES notation for 2-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-1-(4-fluorophenyl)ethanamine?
The canonical SMILES for 2-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-1-(4-fluorophenyl)ethanamine is NC(CN1CCOc2ccccc2C1)c1ccc(F)cc1.
What is the InChIKey of 2-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-1-(4-fluorophenyl)ethanamine?
The InChIKey is BOLJTMUEISKWIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19FN2O/c18-15-7-5-13(6-8-15)16(19)12-20-9-10-21-17-4-2-1-3-14(17)11-20/h1-8,16H,9-12,19H2.
What are the key properties of 2-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-1-(4-fluorophenyl)ethanamine?
2-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-1-(4-fluorophenyl)ethanamine has a molecular weight of 286.35 g/mol, XLogP of 2.72, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-1-(4-fluorophenyl)ethanamine is sourced from PubChem (CID 107521114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).