[(6R)-6-(isoquinolin-6-ylmethyl)-1,4-oxazepan-4-yl]-(3-pyrimidin-2-yloxyphenyl)methanone

C26H24N4O3 — CID 124940656

IUPAC[(6R)-6-(isoquinolin-6-ylmethyl)-1,4-oxazepan-4-yl]-(3-pyrimidin-2-yloxyphenyl)methanone
SMILESO=C(c1cccc(Oc2ncccn2)c1)N1CCOC[C@H](Cc2ccc3cnccc3c2)C1
InChIInChI=1S/C26H24N4O3/c31-25(22-3-1-4-24(15-22)33-26-28-8-2-9-29-26)30-11-12-32-18-20(17-30)13-19-5-6-23-16-27-10-7-21(23)14-19/h1-10,14-16,20H,11-13,17-18H2/t20-/m1/s1
InChIKeyAHTBLMOZDJKCEB-HXUWFJFHSA-N
MW440.50 g/mol
LogP4.15
Rot. Bonds5

About [(6R)-6-(isoquinolin-6-ylmethyl)-1,4-oxazepan-4-yl]-(3-pyrimidin-2-yloxyphenyl)methanone

[(6R)-6-(isoquinolin-6-ylmethyl)-1,4-oxazepan-4-yl]-(3-pyrimidin-2-yloxyphenyl)methanone (PubChem CID 124940656) has the molecular formula C26H24N4O3 and a molecular weight of 440.50 g/mol. Its IUPAC name is [(6R)-6-(isoquinolin-6-ylmethyl)-1,4-oxazepan-4-yl]-(3-pyrimidin-2-yloxyphenyl)methanone.

Molecular Properties

Compound Name[(6R)-6-(isoquinolin-6-ylmethyl)-1,4-oxazepan-4-yl]-(3-pyrimidin-2-yloxyphenyl)methanone
PubChem CID124940656
Molecular FormulaC26H24N4O3
Molecular Weight440.50 g/mol
Exact Mass440.18
IUPAC Name[(6R)-6-(isoquinolin-6-ylmethyl)-1,4-oxazepan-4-yl]-(3-pyrimidin-2-yloxyphenyl)methanone
SMILESO=C(c1cccc(Oc2ncccn2)c1)N1CCOC[C@H](Cc2ccc3cnccc3c2)C1
InChIInChI=1S/C26H24N4O3/c31-25(22-3-1-4-24(15-22)33-26-28-8-2-9-29-26)30-11-12-32-18-20(17-30)13-19-5-6-23-16-27-10-7-21(23)14-19/h1-10,14-16,20H,11-13,17-18H2/t20-/m1/s1
InChIKeyAHTBLMOZDJKCEB-HXUWFJFHSA-N
XLogP4.15
TPSA77.44 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.50
LogP ≤ 54.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze [(6R)-6-(isoquinolin-6-ylmethyl)-1,4-oxazepan-4-yl]-(3-pyrimidin-2-yloxyphenyl)methanone with MolForge

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Related Compounds

[(6S)-6-(isoquinolin-6-ylmethyl)-1,4-oxazepan-4-yl]-(3-pyrimidin-2-yloxyphenyl)methanone
CID 124940655
(3-pyrimidin-2-yloxyphenyl)-[(6R)-6-(quinolin-3-ylmethyl)-1,4-oxazepan-4-yl]methanone
CID 125026126
[3-[(3-fluorophenyl)methoxy]phenyl]-[(6R)-6-(isoquinolin-6-ylmethyl)-1,4-oxazepan-4-yl]methanone
CID 129457418
[(6R)-6-(imidazo[1,2-a]pyridin-6-ylmethyl)-1,4-oxazepan-4-yl]-(3-pyrimidin-2-yloxyphenyl)methanone
CID 125001515
[6-(pyrazolo[1,5-a]pyridin-4-ylmethyl)-1,4-oxazepan-4-yl]-(3-pyrimidin-2-yloxyphenyl)methanone
CID 110149400
[3-[(4,6-dimethylpyrimidin-2-yl)amino]phenyl]-[(6R)-6-(isoquinolin-7-ylmethyl)-1,4-oxazepan-4-yl]methanone
CID 129458418
[3-[(2,6-dimethylpyrimidin-4-yl)amino]phenyl]-[(6R)-6-(isoquinolin-7-ylmethyl)-1,4-oxazepan-4-yl]methanone
CID 129459692
pyridazin-4-yl-[(6S)-6-(quinolin-6-ylmethyl)-1,4-oxazepan-4-yl]methanone
CID 124963997
(4-chloro-3-morpholin-4-ylphenyl)-[(6R)-6-(isoquinolin-7-ylmethyl)-1,4-oxazepan-4-yl]methanone
CID 125009273
[4-(isoquinolin-6-ylmethyl)azepan-1-yl]-[3-(2-morpholin-4-ylethoxy)phenyl]methanone
CID 132773480
[3-[(3-fluorophenyl)methoxy]phenyl]-[6-(isoquinolin-5-ylmethyl)-1,4-oxazepan-4-yl]methanone
CID 132773372
[6-(isoquinolin-5-ylmethyl)-1,4-oxazepan-4-yl]-[3-(pyrimidin-2-ylamino)phenyl]methanone
CID 110149613

Frequently Asked Questions

What is the IUPAC name of [(6R)-6-(isoquinolin-6-ylmethyl)-1,4-oxazepan-4-yl]-(3-pyrimidin-2-yloxyphenyl)methanone?
The IUPAC name of [(6R)-6-(isoquinolin-6-ylmethyl)-1,4-oxazepan-4-yl]-(3-pyrimidin-2-yloxyphenyl)methanone (CID 124940656) is [(6R)-6-(isoquinolin-6-ylmethyl)-1,4-oxazepan-4-yl]-(3-pyrimidin-2-yloxyphenyl)methanone.
What is the SMILES notation for [(6R)-6-(isoquinolin-6-ylmethyl)-1,4-oxazepan-4-yl]-(3-pyrimidin-2-yloxyphenyl)methanone?
The canonical SMILES for [(6R)-6-(isoquinolin-6-ylmethyl)-1,4-oxazepan-4-yl]-(3-pyrimidin-2-yloxyphenyl)methanone is O=C(c1cccc(Oc2ncccn2)c1)N1CCOC[C@H](Cc2ccc3cnccc3c2)C1.
What is the InChIKey of [(6R)-6-(isoquinolin-6-ylmethyl)-1,4-oxazepan-4-yl]-(3-pyrimidin-2-yloxyphenyl)methanone?
The InChIKey is AHTBLMOZDJKCEB-HXUWFJFHSA-N. The full InChI is InChI=1S/C26H24N4O3/c31-25(22-3-1-4-24(15-22)33-26-28-8-2-9-29-26)30-11-12-32-18-20(17-30)13-19-5-6-23-16-27-10-7-21(23)14-19/h1-10,14-16,20H,11-13,17-18H2/t20-/m1/s1.
What are the key properties of [(6R)-6-(isoquinolin-6-ylmethyl)-1,4-oxazepan-4-yl]-(3-pyrimidin-2-yloxyphenyl)methanone?
[(6R)-6-(isoquinolin-6-ylmethyl)-1,4-oxazepan-4-yl]-(3-pyrimidin-2-yloxyphenyl)methanone has a molecular weight of 440.50 g/mol, XLogP of 4.15, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(6R)-6-(isoquinolin-6-ylmethyl)-1,4-oxazepan-4-yl]-(3-pyrimidin-2-yloxyphenyl)methanone is sourced from PubChem (CID 124940656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).