(1S)-1-[2-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-6-fluorophenyl]ethanamine

C17H19FN2O — CID 63369049

IUPAC(1S)-1-[2-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-6-fluorophenyl]ethanamine
SMILESC[C@H](N)c1c(F)cccc1N1CCOc2ccccc2C1
InChIInChI=1S/C17H19FN2O/c1-12(19)17-14(18)6-4-7-15(17)20-9-10-21-16-8-3-2-5-13(16)11-20/h2-8,12H,9-11,19H2,1H3/t12-/m0/s1
InChIKeyBKGWMNBXWMKQSQ-LBPRGKRZSA-N
MW286.35 g/mol
LogP3.24
Rot. Bonds2

About (1S)-1-[2-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-6-fluorophenyl]ethanamine

(1S)-1-[2-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-6-fluorophenyl]ethanamine (PubChem CID 63369049) has the molecular formula C17H19FN2O and a molecular weight of 286.35 g/mol. Its IUPAC name is (1S)-1-[2-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-6-fluorophenyl]ethanamine.

Molecular Properties

Compound Name(1S)-1-[2-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-6-fluorophenyl]ethanamine
PubChem CID63369049
Molecular FormulaC17H19FN2O
Molecular Weight286.35 g/mol
Exact Mass286.15
IUPAC Name(1S)-1-[2-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-6-fluorophenyl]ethanamine
SMILESC[C@H](N)c1c(F)cccc1N1CCOc2ccccc2C1
InChIInChI=1S/C17H19FN2O/c1-12(19)17-14(18)6-4-7-15(17)20-9-10-21-16-8-3-2-5-13(16)11-20/h2-8,12H,9-11,19H2,1H3/t12-/m0/s1
InChIKeyBKGWMNBXWMKQSQ-LBPRGKRZSA-N
XLogP3.24
TPSA38.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.35
LogP ≤ 53.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(1R)-1-[2-(1,3-dihydroisoindol-2-yl)-6-fluorophenyl]ethanamine
CID 78935636
1-[2-fluoro-6-(1,4-oxazepan-4-yl)phenyl]ethanamine
CID 62974495
1-[2-fluoro-6-(2-methylmorpholin-4-yl)phenyl]ethanamine
CID 43188755
1-[2-(1,1-dioxo-1,4-thiazinan-4-yl)-6-fluorophenyl]ethanamine
CID 43581575
5-bromo-2-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-4-fluoroaniline
CID 66112114
(1R)-1-[2-(3-azaspiro[5.5]undecan-3-yl)-6-fluorophenyl]ethanamine
CID 63368928
1-[2-fluoro-6-(2,2,6,6-tetramethylmorpholin-4-yl)phenyl]ethanamine
CID 102744257
1-[2-(3,4-dihydro-2H-quinolin-1-yl)-6-fluorophenyl]ethanamine
CID 43188883
(1S)-1-[2-(4,4-diethylpiperidin-1-yl)-6-fluorophenyl]ethanamine
CID 78936860
1-[2-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-1,3-thiazol-5-yl]ethanamine
CID 63191127
1-[2-(4-tert-butylpiperazin-1-yl)-6-fluorophenyl]ethanamine
CID 61432786
(1S)-1-[2-(3,3-dimethylmorpholin-4-yl)-6-fluorophenyl]ethanamine
CID 55191185

Frequently Asked Questions

What is the IUPAC name of (1S)-1-[2-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-6-fluorophenyl]ethanamine?
The IUPAC name of (1S)-1-[2-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-6-fluorophenyl]ethanamine (CID 63369049) is (1S)-1-[2-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-6-fluorophenyl]ethanamine.
What is the SMILES notation for (1S)-1-[2-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-6-fluorophenyl]ethanamine?
The canonical SMILES for (1S)-1-[2-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-6-fluorophenyl]ethanamine is C[C@H](N)c1c(F)cccc1N1CCOc2ccccc2C1.
What is the InChIKey of (1S)-1-[2-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-6-fluorophenyl]ethanamine?
The InChIKey is BKGWMNBXWMKQSQ-LBPRGKRZSA-N. The full InChI is InChI=1S/C17H19FN2O/c1-12(19)17-14(18)6-4-7-15(17)20-9-10-21-16-8-3-2-5-13(16)11-20/h2-8,12H,9-11,19H2,1H3/t12-/m0/s1.
What are the key properties of (1S)-1-[2-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-6-fluorophenyl]ethanamine?
(1S)-1-[2-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-6-fluorophenyl]ethanamine has a molecular weight of 286.35 g/mol, XLogP of 3.24, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-1-[2-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-6-fluorophenyl]ethanamine is sourced from PubChem (CID 63369049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).