(2S)-2-[(1S)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinolin-2-yl]-1,4-oxazepane

C20H23FN2O — CID 175485001

IUPAC(2S)-2-[(1S)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinolin-2-yl]-1,4-oxazepane
SMILESFc1ccc([C@H]2c3ccccc3CCN2[C@@H]2CNCCCO2)cc1
InChIInChI=1S/C20H23FN2O/c21-17-8-6-16(7-9-17)20-18-5-2-1-4-15(18)10-12-23(20)19-14-22-11-3-13-24-19/h1-2,4-9,19-20,22H,3,10-14H2/t19-,20-/m0/s1
InChIKeyMREOZHGBMUHBQY-PMACEKPBSA-N
MW326.41 g/mol
LogP3.11
Rot. Bonds2

About (2S)-2-[(1S)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinolin-2-yl]-1,4-oxazepane

(2S)-2-[(1S)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinolin-2-yl]-1,4-oxazepane (PubChem CID 175485001) has the molecular formula C20H23FN2O and a molecular weight of 326.41 g/mol. Its IUPAC name is (2S)-2-[(1S)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinolin-2-yl]-1,4-oxazepane.

Molecular Properties

Compound Name(2S)-2-[(1S)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinolin-2-yl]-1,4-oxazepane
PubChem CID175485001
Molecular FormulaC20H23FN2O
Molecular Weight326.41 g/mol
Exact Mass326.18
IUPAC Name(2S)-2-[(1S)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinolin-2-yl]-1,4-oxazepane
SMILESFc1ccc([C@H]2c3ccccc3CCN2[C@@H]2CNCCCO2)cc1
InChIInChI=1S/C20H23FN2O/c21-17-8-6-16(7-9-17)20-18-5-2-1-4-15(18)10-12-23(20)19-14-22-11-3-13-24-19/h1-2,4-9,19-20,22H,3,10-14H2/t19-,20-/m0/s1
InChIKeyMREOZHGBMUHBQY-PMACEKPBSA-N
XLogP3.11
TPSA24.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.41
LogP ≤ 53.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(1S)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinolin-2-yl]-1,4-oxazepane?
The IUPAC name of (2S)-2-[(1S)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinolin-2-yl]-1,4-oxazepane (CID 175485001) is (2S)-2-[(1S)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinolin-2-yl]-1,4-oxazepane.
What is the SMILES notation for (2S)-2-[(1S)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinolin-2-yl]-1,4-oxazepane?
The canonical SMILES for (2S)-2-[(1S)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinolin-2-yl]-1,4-oxazepane is Fc1ccc([C@H]2c3ccccc3CCN2[C@@H]2CNCCCO2)cc1.
What is the InChIKey of (2S)-2-[(1S)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinolin-2-yl]-1,4-oxazepane?
The InChIKey is MREOZHGBMUHBQY-PMACEKPBSA-N. The full InChI is InChI=1S/C20H23FN2O/c21-17-8-6-16(7-9-17)20-18-5-2-1-4-15(18)10-12-23(20)19-14-22-11-3-13-24-19/h1-2,4-9,19-20,22H,3,10-14H2/t19-,20-/m0/s1.
What are the key properties of (2S)-2-[(1S)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinolin-2-yl]-1,4-oxazepane?
(2S)-2-[(1S)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinolin-2-yl]-1,4-oxazepane has a molecular weight of 326.41 g/mol, XLogP of 3.11, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(1S)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinolin-2-yl]-1,4-oxazepane is sourced from PubChem (CID 175485001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).