[6-(isoquinolin-8-ylmethyl)-1,4-oxazepan-4-yl]-[4-(3-methylphenyl)oxan-4-yl]methanone

C28H32N2O3 — CID 155984439

IUPAC[6-(isoquinolin-8-ylmethyl)-1,4-oxazepan-4-yl]-[4-(3-methylphenyl)oxan-4-yl]methanone
SMILESCc1cccc(C2(C(=O)N3CCOCC(Cc4cccc5ccncc45)C3)CCOCC2)c1
InChIInChI=1S/C28H32N2O3/c1-21-4-2-7-25(16-21)28(9-13-32-14-10-28)27(31)30-12-15-33-20-22(19-30)17-24-6-3-5-23-8-11-29-18-26(23)24/h2-8,11,16,18,22H,9-10,12-15,17,19-20H2,1H3
InChIKeyUXFZDRZMMBYVDG-UHFFFAOYSA-N
MW444.58 g/mol
LogP4.31
Rot. Bonds4

About [6-(isoquinolin-8-ylmethyl)-1,4-oxazepan-4-yl]-[4-(3-methylphenyl)oxan-4-yl]methanone

[6-(isoquinolin-8-ylmethyl)-1,4-oxazepan-4-yl]-[4-(3-methylphenyl)oxan-4-yl]methanone (PubChem CID 155984439) has the molecular formula C28H32N2O3 and a molecular weight of 444.58 g/mol. Its IUPAC name is [6-(isoquinolin-8-ylmethyl)-1,4-oxazepan-4-yl]-[4-(3-methylphenyl)oxan-4-yl]methanone.

Molecular Properties

Compound Name[6-(isoquinolin-8-ylmethyl)-1,4-oxazepan-4-yl]-[4-(3-methylphenyl)oxan-4-yl]methanone
PubChem CID155984439
Molecular FormulaC28H32N2O3
Molecular Weight444.58 g/mol
Exact Mass444.24
IUPAC Name[6-(isoquinolin-8-ylmethyl)-1,4-oxazepan-4-yl]-[4-(3-methylphenyl)oxan-4-yl]methanone
SMILESCc1cccc(C2(C(=O)N3CCOCC(Cc4cccc5ccncc45)C3)CCOCC2)c1
InChIInChI=1S/C28H32N2O3/c1-21-4-2-7-25(16-21)28(9-13-32-14-10-28)27(31)30-12-15-33-20-22(19-30)17-24-6-3-5-23-8-11-29-18-26(23)24/h2-8,11,16,18,22H,9-10,12-15,17,19-20H2,1H3
InChIKeyUXFZDRZMMBYVDG-UHFFFAOYSA-N
XLogP4.31
TPSA51.66 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.58
LogP ≤ 54.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze [6-(isoquinolin-8-ylmethyl)-1,4-oxazepan-4-yl]-[4-(3-methylphenyl)oxan-4-yl]methanone with MolForge

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Related Compounds

[(6S)-6-(isoquinolin-7-ylmethyl)-1,4-oxazepan-4-yl]-[4-(3-methylphenyl)oxan-4-yl]methanone
CID 125009095
[(6S)-6-(isoquinolin-8-ylmethyl)-1,4-oxazepan-4-yl]-[4-(4-methoxyphenyl)oxan-4-yl]methanone
CID 129459960
[6-(isoquinolin-8-ylmethyl)-1,4-oxazepan-4-yl]-[4-(4-methoxyphenyl)oxan-4-yl]methanone
CID 132779737
[4-(3-methylphenyl)oxan-4-yl]-[6-(pyrazolo[1,5-a]pyridin-4-ylmethyl)-1,4-oxazepan-4-yl]methanone
CID 110149466
[4-(isoquinolin-8-ylmethyl)azepan-1-yl]-(4-phenyloxan-4-yl)methanone
CID 110149312
[4-(4-methylphenyl)oxan-4-yl]-[(6R)-6-(pyrazolo[1,5-a]pyridin-4-ylmethyl)-1,4-oxazepan-4-yl]methanone
CID 125000761
[4-(3,5-dimethylphenyl)oxan-4-yl]-[6-(quinolin-3-ylmethyl)-1,4-oxazepan-4-yl]methanone
CID 175658039
[1-(3-fluorophenyl)cyclopentyl]-[(6R)-6-(quinolin-8-ylmethyl)-1,4-oxazepan-4-yl]methanone
CID 124995675
1-[6-(isoquinolin-8-ylmethyl)-1,4-oxazepan-4-yl]-2,2-diphenylpropan-1-one
CID 110149905
[(4R)-4-(imidazo[1,2-a]pyridin-8-ylmethyl)azepan-1-yl]-[4-(3-methylphenyl)oxan-4-yl]methanone
CID 124946519
(2-benzyl-4-methylmorpholin-2-yl)-[6-(isoquinolin-8-ylmethyl)-1,4-oxazepan-4-yl]methanone
CID 110150525
[(2R)-2-benzyl-4-methylmorpholin-2-yl]-[(6R)-6-(isoquinolin-8-ylmethyl)-1,4-oxazepan-4-yl]methanone
CID 124970554

Frequently Asked Questions

What is the IUPAC name of [6-(isoquinolin-8-ylmethyl)-1,4-oxazepan-4-yl]-[4-(3-methylphenyl)oxan-4-yl]methanone?
The IUPAC name of [6-(isoquinolin-8-ylmethyl)-1,4-oxazepan-4-yl]-[4-(3-methylphenyl)oxan-4-yl]methanone (CID 155984439) is [6-(isoquinolin-8-ylmethyl)-1,4-oxazepan-4-yl]-[4-(3-methylphenyl)oxan-4-yl]methanone.
What is the SMILES notation for [6-(isoquinolin-8-ylmethyl)-1,4-oxazepan-4-yl]-[4-(3-methylphenyl)oxan-4-yl]methanone?
The canonical SMILES for [6-(isoquinolin-8-ylmethyl)-1,4-oxazepan-4-yl]-[4-(3-methylphenyl)oxan-4-yl]methanone is Cc1cccc(C2(C(=O)N3CCOCC(Cc4cccc5ccncc45)C3)CCOCC2)c1.
What is the InChIKey of [6-(isoquinolin-8-ylmethyl)-1,4-oxazepan-4-yl]-[4-(3-methylphenyl)oxan-4-yl]methanone?
The InChIKey is UXFZDRZMMBYVDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32N2O3/c1-21-4-2-7-25(16-21)28(9-13-32-14-10-28)27(31)30-12-15-33-20-22(19-30)17-24-6-3-5-23-8-11-29-18-26(23)24/h2-8,11,16,18,22H,9-10,12-15,17,19-20H2,1H3.
What are the key properties of [6-(isoquinolin-8-ylmethyl)-1,4-oxazepan-4-yl]-[4-(3-methylphenyl)oxan-4-yl]methanone?
[6-(isoquinolin-8-ylmethyl)-1,4-oxazepan-4-yl]-[4-(3-methylphenyl)oxan-4-yl]methanone has a molecular weight of 444.58 g/mol, XLogP of 4.31, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [6-(isoquinolin-8-ylmethyl)-1,4-oxazepan-4-yl]-[4-(3-methylphenyl)oxan-4-yl]methanone is sourced from PubChem (CID 155984439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).