(2-benzyl-4-methylmorpholin-2-yl)-[6-(isoquinolin-8-ylmethyl)-1,4-oxazepan-4-yl]methanone

C28H33N3O3 — CID 110150525

IUPAC(2-benzyl-4-methylmorpholin-2-yl)-[6-(isoquinolin-8-ylmethyl)-1,4-oxazepan-4-yl]methanone
SMILESCN1CCOC(Cc2ccccc2)(C(=O)N2CCOCC(Cc3cccc4ccncc34)C2)C1
InChIInChI=1S/C28H33N3O3/c1-30-12-15-34-28(21-30,17-22-6-3-2-4-7-22)27(32)31-13-14-33-20-23(19-31)16-25-9-5-8-24-10-11-29-18-26(24)25/h2-11,18,23H,12-17,19-21H2,1H3
InChIKeyJQTXJVLZUWYXNC-UHFFFAOYSA-N
MW459.59 g/mol
LogP3.20
Rot. Bonds5

About (2-benzyl-4-methylmorpholin-2-yl)-[6-(isoquinolin-8-ylmethyl)-1,4-oxazepan-4-yl]methanone

(2-benzyl-4-methylmorpholin-2-yl)-[6-(isoquinolin-8-ylmethyl)-1,4-oxazepan-4-yl]methanone (PubChem CID 110150525) has the molecular formula C28H33N3O3 and a molecular weight of 459.59 g/mol. Its IUPAC name is (2-benzyl-4-methylmorpholin-2-yl)-[6-(isoquinolin-8-ylmethyl)-1,4-oxazepan-4-yl]methanone.

Molecular Properties

Compound Name(2-benzyl-4-methylmorpholin-2-yl)-[6-(isoquinolin-8-ylmethyl)-1,4-oxazepan-4-yl]methanone
PubChem CID110150525
Molecular FormulaC28H33N3O3
Molecular Weight459.59 g/mol
Exact Mass459.25
IUPAC Name(2-benzyl-4-methylmorpholin-2-yl)-[6-(isoquinolin-8-ylmethyl)-1,4-oxazepan-4-yl]methanone
SMILESCN1CCOC(Cc2ccccc2)(C(=O)N2CCOCC(Cc3cccc4ccncc34)C2)C1
InChIInChI=1S/C28H33N3O3/c1-30-12-15-34-28(21-30,17-22-6-3-2-4-7-22)27(32)31-13-14-33-20-23(19-31)16-25-9-5-8-24-10-11-29-18-26(24)25/h2-11,18,23H,12-17,19-21H2,1H3
InChIKeyJQTXJVLZUWYXNC-UHFFFAOYSA-N
XLogP3.20
TPSA54.90 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.59
LogP ≤ 53.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze (2-benzyl-4-methylmorpholin-2-yl)-[6-(isoquinolin-8-ylmethyl)-1,4-oxazepan-4-yl]methanone with MolForge

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Launch Full Analysis

Related Compounds

[(2R)-2-benzyl-4-methylmorpholin-2-yl]-[(6R)-6-(isoquinolin-8-ylmethyl)-1,4-oxazepan-4-yl]methanone
CID 124970554
1-[6-(isoquinolin-8-ylmethyl)-1,4-oxazepan-4-yl]-2,2-diphenylpropan-1-one
CID 110149905
(4-benzyl-1-methylpiperidin-4-yl)-[(6S)-6-(isoquinolin-7-ylmethyl)-1,4-oxazepan-4-yl]methanone
CID 129459072
N-[1-[6-(isoquinolin-8-ylmethyl)-1,4-oxazepan-4-yl]-2-methyl-1-oxopropan-2-yl]benzamide
CID 110148769
[6-(isoquinolin-8-ylmethyl)-1,4-oxazepan-4-yl]-[4-(4-methoxyphenyl)oxan-4-yl]methanone
CID 132779737
[(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-(3-methylphenyl)oxan-4-yl]methanone
CID 155984439
(2-anilinophenyl)-[(6S)-6-(isoquinolin-8-ylmethyl)-1,4-oxazepan-4-yl]methanone
CID 124945280
N-[2-[6-(isoquinolin-8-ylmethyl)-1,4-oxazepane-4-carbonyl]phenyl]-1-methylpyrazole-3-carboxamide
CID 132779939
(4-benzyl-1-methylpiperidin-4-yl)-[(6S)-6-(imidazo[1,2-a]pyrazin-6-ylmethyl)-1,4-oxazepan-4-yl]methanone
CID 124967659
(4-chloro-3-morpholin-4-ylphenyl)-[6-(isoquinolin-8-ylmethyl)-1,4-oxazepan-4-yl]methanone
CID 132773263
[6-(1,4-dimethylpiperidin-4-yl)-2-methylpyrimidin-4-yl]-[(6S)-6-(isoquinolin-5-ylmethyl)-1,4-oxazepan-4-yl]methanone
CID 124976027

Frequently Asked Questions

What is the IUPAC name of (2-benzyl-4-methylmorpholin-2-yl)-[6-(isoquinolin-8-ylmethyl)-1,4-oxazepan-4-yl]methanone?
The IUPAC name of (2-benzyl-4-methylmorpholin-2-yl)-[6-(isoquinolin-8-ylmethyl)-1,4-oxazepan-4-yl]methanone (CID 110150525) is (2-benzyl-4-methylmorpholin-2-yl)-[6-(isoquinolin-8-ylmethyl)-1,4-oxazepan-4-yl]methanone.
What is the SMILES notation for (2-benzyl-4-methylmorpholin-2-yl)-[6-(isoquinolin-8-ylmethyl)-1,4-oxazepan-4-yl]methanone?
The canonical SMILES for (2-benzyl-4-methylmorpholin-2-yl)-[6-(isoquinolin-8-ylmethyl)-1,4-oxazepan-4-yl]methanone is CN1CCOC(Cc2ccccc2)(C(=O)N2CCOCC(Cc3cccc4ccncc34)C2)C1.
What is the InChIKey of (2-benzyl-4-methylmorpholin-2-yl)-[6-(isoquinolin-8-ylmethyl)-1,4-oxazepan-4-yl]methanone?
The InChIKey is JQTXJVLZUWYXNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H33N3O3/c1-30-12-15-34-28(21-30,17-22-6-3-2-4-7-22)27(32)31-13-14-33-20-23(19-31)16-25-9-5-8-24-10-11-29-18-26(24)25/h2-11,18,23H,12-17,19-21H2,1H3.
What are the key properties of (2-benzyl-4-methylmorpholin-2-yl)-[6-(isoquinolin-8-ylmethyl)-1,4-oxazepan-4-yl]methanone?
(2-benzyl-4-methylmorpholin-2-yl)-[6-(isoquinolin-8-ylmethyl)-1,4-oxazepan-4-yl]methanone has a molecular weight of 459.59 g/mol, XLogP of 3.20, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2-benzyl-4-methylmorpholin-2-yl)-[6-(isoquinolin-8-ylmethyl)-1,4-oxazepan-4-yl]methanone is sourced from PubChem (CID 110150525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).