[3-[(3-fluorophenyl)methoxy]phenyl]-[6-(isoquinolin-5-ylmethyl)-1,4-oxazepan-4-yl]methanone

C29H27FN2O3 — CID 132773372

IUPAC[3-[(3-fluorophenyl)methoxy]phenyl]-[6-(isoquinolin-5-ylmethyl)-1,4-oxazepan-4-yl]methanone
SMILESO=C(c1cccc(OCc2cccc(F)c2)c1)N1CCOCC(Cc2cccc3cnccc23)C1
InChIInChI=1S/C29H27FN2O3/c30-26-8-1-4-21(15-26)20-35-27-9-3-6-24(16-27)29(33)32-12-13-34-19-22(18-32)14-23-5-2-7-25-17-31-11-10-28(23)25/h1-11,15-17,22H,12-14,18-20H2
InChIKeyBHWPHRFHBJTJPX-UHFFFAOYSA-N
MW470.54 g/mol
LogP5.28
Rot. Bonds6

About [3-[(3-fluorophenyl)methoxy]phenyl]-[6-(isoquinolin-5-ylmethyl)-1,4-oxazepan-4-yl]methanone

[3-[(3-fluorophenyl)methoxy]phenyl]-[6-(isoquinolin-5-ylmethyl)-1,4-oxazepan-4-yl]methanone (PubChem CID 132773372) has the molecular formula C29H27FN2O3 and a molecular weight of 470.54 g/mol. Its IUPAC name is [3-[(3-fluorophenyl)methoxy]phenyl]-[6-(isoquinolin-5-ylmethyl)-1,4-oxazepan-4-yl]methanone.

Molecular Properties

Compound Name[3-[(3-fluorophenyl)methoxy]phenyl]-[6-(isoquinolin-5-ylmethyl)-1,4-oxazepan-4-yl]methanone
PubChem CID132773372
Molecular FormulaC29H27FN2O3
Molecular Weight470.54 g/mol
Exact Mass470.20
IUPAC Name[3-[(3-fluorophenyl)methoxy]phenyl]-[6-(isoquinolin-5-ylmethyl)-1,4-oxazepan-4-yl]methanone
SMILESO=C(c1cccc(OCc2cccc(F)c2)c1)N1CCOCC(Cc2cccc3cnccc23)C1
InChIInChI=1S/C29H27FN2O3/c30-26-8-1-4-21(15-26)20-35-27-9-3-6-24(16-27)29(33)32-12-13-34-19-22(18-32)14-23-5-2-7-25-17-31-11-10-28(23)25/h1-11,15-17,22H,12-14,18-20H2
InChIKeyBHWPHRFHBJTJPX-UHFFFAOYSA-N
XLogP5.28
TPSA51.66 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500470.54
LogP ≤ 55.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze [3-[(3-fluorophenyl)methoxy]phenyl]-[6-(isoquinolin-5-ylmethyl)-1,4-oxazepan-4-yl]methanone with MolForge

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Related Compounds

[3-[(3-fluorophenyl)methoxy]phenyl]-[(6R)-6-(isoquinolin-6-ylmethyl)-1,4-oxazepan-4-yl]methanone
CID 129457418
[6-(isoquinolin-5-ylmethyl)-1,4-oxazepan-4-yl]-[3-(pyrimidin-2-ylamino)phenyl]methanone
CID 110149613
[3-[(4-fluorophenyl)methoxy]phenyl]-[(6S)-6-(imidazo[1,2-a]pyrazin-6-ylmethyl)-1,4-oxazepan-4-yl]methanone
CID 129454262
[(6R)-6-(isoquinolin-6-ylmethyl)-1,4-oxazepan-4-yl]-(3-pyrimidin-2-yloxyphenyl)methanone
CID 124940656
[(6S)-6-(isoquinolin-6-ylmethyl)-1,4-oxazepan-4-yl]-(3-pyrimidin-2-yloxyphenyl)methanone
CID 124940655
[3-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]phenyl]-[6-(quinolin-8-ylmethyl)-1,4-oxazepan-4-yl]methanone
CID 132767876
(4-chloro-3-morpholin-4-ylphenyl)-[6-(isoquinolin-8-ylmethyl)-1,4-oxazepan-4-yl]methanone
CID 132773263
[6-(pyrazolo[1,5-a]pyridin-4-ylmethyl)-1,4-oxazepan-4-yl]-(3-pyrimidin-2-yloxyphenyl)methanone
CID 110149400
[(3R)-3-aminopiperidin-1-yl]-[3-[(3-fluorophenoxy)methyl]phenyl]methanone
CID 124593731
[(3S)-3-(aminomethyl)pyrrolidin-1-yl]-[3-[(3-fluorophenoxy)methyl]phenyl]methanone
CID 124611616
(3-pyrimidin-2-yloxyphenyl)-[(6R)-6-(quinolin-3-ylmethyl)-1,4-oxazepan-4-yl]methanone
CID 125026126
[(3R)-3-aminopyrrolidin-1-yl]-[3-(pyridin-3-ylmethoxy)phenyl]methanone
CID 119410482

Frequently Asked Questions

What is the IUPAC name of [3-[(3-fluorophenyl)methoxy]phenyl]-[6-(isoquinolin-5-ylmethyl)-1,4-oxazepan-4-yl]methanone?
The IUPAC name of [3-[(3-fluorophenyl)methoxy]phenyl]-[6-(isoquinolin-5-ylmethyl)-1,4-oxazepan-4-yl]methanone (CID 132773372) is [3-[(3-fluorophenyl)methoxy]phenyl]-[6-(isoquinolin-5-ylmethyl)-1,4-oxazepan-4-yl]methanone.
What is the SMILES notation for [3-[(3-fluorophenyl)methoxy]phenyl]-[6-(isoquinolin-5-ylmethyl)-1,4-oxazepan-4-yl]methanone?
The canonical SMILES for [3-[(3-fluorophenyl)methoxy]phenyl]-[6-(isoquinolin-5-ylmethyl)-1,4-oxazepan-4-yl]methanone is O=C(c1cccc(OCc2cccc(F)c2)c1)N1CCOCC(Cc2cccc3cnccc23)C1.
What is the InChIKey of [3-[(3-fluorophenyl)methoxy]phenyl]-[6-(isoquinolin-5-ylmethyl)-1,4-oxazepan-4-yl]methanone?
The InChIKey is BHWPHRFHBJTJPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H27FN2O3/c30-26-8-1-4-21(15-26)20-35-27-9-3-6-24(16-27)29(33)32-12-13-34-19-22(18-32)14-23-5-2-7-25-17-31-11-10-28(23)25/h1-11,15-17,22H,12-14,18-20H2.
What are the key properties of [3-[(3-fluorophenyl)methoxy]phenyl]-[6-(isoquinolin-5-ylmethyl)-1,4-oxazepan-4-yl]methanone?
[3-[(3-fluorophenyl)methoxy]phenyl]-[6-(isoquinolin-5-ylmethyl)-1,4-oxazepan-4-yl]methanone has a molecular weight of 470.54 g/mol, XLogP of 5.28, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[(3-fluorophenyl)methoxy]phenyl]-[6-(isoquinolin-5-ylmethyl)-1,4-oxazepan-4-yl]methanone is sourced from PubChem (CID 132773372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).