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

C28H32N2O4 — CID 132779737

IUPAC[6-(isoquinolin-8-ylmethyl)-1,4-oxazepan-4-yl]-[4-(4-methoxyphenyl)oxan-4-yl]methanone
SMILESCOc1ccc(C2(C(=O)N3CCOCC(Cc4cccc5ccncc45)C3)CCOCC2)cc1
InChIInChI=1S/C28H32N2O4/c1-32-25-7-5-24(6-8-25)28(10-14-33-15-11-28)27(31)30-13-16-34-20-21(19-30)17-23-4-2-3-22-9-12-29-18-26(22)23/h2-9,12,18,21H,10-11,13-17,19-20H2,1H3
InChIKeyZGRAUBVGIVIETN-UHFFFAOYSA-N
MW460.57 g/mol
LogP4.01
Rot. Bonds5

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

[6-(isoquinolin-8-ylmethyl)-1,4-oxazepan-4-yl]-[4-(4-methoxyphenyl)oxan-4-yl]methanone (PubChem CID 132779737) has the molecular formula C28H32N2O4 and a molecular weight of 460.57 g/mol. Its IUPAC name is [6-(isoquinolin-8-ylmethyl)-1,4-oxazepan-4-yl]-[4-(4-methoxyphenyl)oxan-4-yl]methanone.

Molecular Properties

Compound Name[6-(isoquinolin-8-ylmethyl)-1,4-oxazepan-4-yl]-[4-(4-methoxyphenyl)oxan-4-yl]methanone
PubChem CID132779737
Molecular FormulaC28H32N2O4
Molecular Weight460.57 g/mol
Exact Mass460.24
IUPAC Name[6-(isoquinolin-8-ylmethyl)-1,4-oxazepan-4-yl]-[4-(4-methoxyphenyl)oxan-4-yl]methanone
SMILESCOc1ccc(C2(C(=O)N3CCOCC(Cc4cccc5ccncc45)C3)CCOCC2)cc1
InChIInChI=1S/C28H32N2O4/c1-32-25-7-5-24(6-8-25)28(10-14-33-15-11-28)27(31)30-13-16-34-20-21(19-30)17-23-4-2-3-22-9-12-29-18-26(22)23/h2-9,12,18,21H,10-11,13-17,19-20H2,1H3
InChIKeyZGRAUBVGIVIETN-UHFFFAOYSA-N
XLogP4.01
TPSA60.89 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.57
LogP ≤ 54.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [6-(isoquinolin-8-ylmethyl)-1,4-oxazepan-4-yl]-[4-(4-methoxyphenyl)oxan-4-yl]methanone?
The IUPAC name of [6-(isoquinolin-8-ylmethyl)-1,4-oxazepan-4-yl]-[4-(4-methoxyphenyl)oxan-4-yl]methanone (CID 132779737) is [6-(isoquinolin-8-ylmethyl)-1,4-oxazepan-4-yl]-[4-(4-methoxyphenyl)oxan-4-yl]methanone.
What is the SMILES notation for [6-(isoquinolin-8-ylmethyl)-1,4-oxazepan-4-yl]-[4-(4-methoxyphenyl)oxan-4-yl]methanone?
The canonical SMILES for [6-(isoquinolin-8-ylmethyl)-1,4-oxazepan-4-yl]-[4-(4-methoxyphenyl)oxan-4-yl]methanone is COc1ccc(C2(C(=O)N3CCOCC(Cc4cccc5ccncc45)C3)CCOCC2)cc1.
What is the InChIKey of [6-(isoquinolin-8-ylmethyl)-1,4-oxazepan-4-yl]-[4-(4-methoxyphenyl)oxan-4-yl]methanone?
The InChIKey is ZGRAUBVGIVIETN-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32N2O4/c1-32-25-7-5-24(6-8-25)28(10-14-33-15-11-28)27(31)30-13-16-34-20-21(19-30)17-23-4-2-3-22-9-12-29-18-26(22)23/h2-9,12,18,21H,10-11,13-17,19-20H2,1H3.
What are the key properties of [6-(isoquinolin-8-ylmethyl)-1,4-oxazepan-4-yl]-[4-(4-methoxyphenyl)oxan-4-yl]methanone?
[6-(isoquinolin-8-ylmethyl)-1,4-oxazepan-4-yl]-[4-(4-methoxyphenyl)oxan-4-yl]methanone has a molecular weight of 460.57 g/mol, XLogP of 4.01, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [6-(isoquinolin-8-ylmethyl)-1,4-oxazepan-4-yl]-[4-(4-methoxyphenyl)oxan-4-yl]methanone is sourced from PubChem (CID 132779737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).