1-[6-(isoquinolin-8-ylmethyl)-1,4-oxazepan-4-yl]-2,2-diphenylpropan-1-one

C30H30N2O2 — CID 110149905

IUPAC1-[6-(isoquinolin-8-ylmethyl)-1,4-oxazepan-4-yl]-2,2-diphenylpropan-1-one
SMILESCC(C(=O)N1CCOCC(Cc2cccc3ccncc23)C1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C30H30N2O2/c1-30(26-11-4-2-5-12-26,27-13-6-3-7-14-27)29(33)32-17-18-34-22-23(21-32)19-25-10-8-9-24-15-16-31-20-28(24)25/h2-16,20,23H,17-19,21-22H2,1H3
InChIKeyUTFPUCZYMPCXEB-UHFFFAOYSA-N
MW450.58 g/mol
LogP5.26
Rot. Bonds5

About 1-[6-(isoquinolin-8-ylmethyl)-1,4-oxazepan-4-yl]-2,2-diphenylpropan-1-one

1-[6-(isoquinolin-8-ylmethyl)-1,4-oxazepan-4-yl]-2,2-diphenylpropan-1-one (PubChem CID 110149905) has the molecular formula C30H30N2O2 and a molecular weight of 450.58 g/mol. Its IUPAC name is 1-[6-(isoquinolin-8-ylmethyl)-1,4-oxazepan-4-yl]-2,2-diphenylpropan-1-one.

Molecular Properties

Compound Name1-[6-(isoquinolin-8-ylmethyl)-1,4-oxazepan-4-yl]-2,2-diphenylpropan-1-one
PubChem CID110149905
Molecular FormulaC30H30N2O2
Molecular Weight450.58 g/mol
Exact Mass450.23
IUPAC Name1-[6-(isoquinolin-8-ylmethyl)-1,4-oxazepan-4-yl]-2,2-diphenylpropan-1-one
SMILESCC(C(=O)N1CCOCC(Cc2cccc3ccncc23)C1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C30H30N2O2/c1-30(26-11-4-2-5-12-26,27-13-6-3-7-14-27)29(33)32-17-18-34-22-23(21-32)19-25-10-8-9-24-15-16-31-20-28(24)25/h2-16,20,23H,17-19,21-22H2,1H3
InChIKeyUTFPUCZYMPCXEB-UHFFFAOYSA-N
XLogP5.26
TPSA42.43 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500450.58
LogP ≤ 55.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 1-[6-(isoquinolin-8-ylmethyl)-1,4-oxazepan-4-yl]-2,2-diphenylpropan-1-one with MolForge

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Related Compounds

N-[1-[6-(isoquinolin-8-ylmethyl)-1,4-oxazepan-4-yl]-2-methyl-1-oxopropan-2-yl]benzamide
CID 110148769
2-hydroxy-1-[(6R)-6-(isoquinolin-4-ylmethyl)-1,4-oxazepan-4-yl]-2,2-diphenylethanone
CID 124959831
(2-anilinophenyl)-[(6S)-6-(isoquinolin-8-ylmethyl)-1,4-oxazepan-4-yl]methanone
CID 124945280
[(2R)-2-benzyl-4-methylmorpholin-2-yl]-[(6R)-6-(isoquinolin-8-ylmethyl)-1,4-oxazepan-4-yl]methanone
CID 124970554
(2-benzyl-4-methylmorpholin-2-yl)-[6-(isoquinolin-8-ylmethyl)-1,4-oxazepan-4-yl]methanone
CID 110150525
[(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
[6-(isoquinolin-8-ylmethyl)-1,4-oxazepan-4-yl]-[4-(4-methoxyphenyl)oxan-4-yl]methanone
CID 132779737
N-[2-[6-(isoquinolin-8-ylmethyl)-1,4-oxazepane-4-carbonyl]phenyl]-1-methylpyrazole-3-carboxamide
CID 132779939
(4-chloro-3-morpholin-4-ylphenyl)-[6-(isoquinolin-8-ylmethyl)-1,4-oxazepan-4-yl]methanone
CID 132773263
2-(2-fluorophenyl)-N-[1-[(6S)-6-(isoquinolin-7-ylmethyl)-1,4-oxazepan-4-yl]-2-methyl-1-oxopropan-2-yl]acetamide
CID 129455545
[6-(isoquinolin-8-ylmethyl)-1,4-oxazepan-4-yl]-[2-(3-methoxyanilino)-3-pyridinyl]methanone
CID 132779898

Frequently Asked Questions

What is the IUPAC name of 1-[6-(isoquinolin-8-ylmethyl)-1,4-oxazepan-4-yl]-2,2-diphenylpropan-1-one?
The IUPAC name of 1-[6-(isoquinolin-8-ylmethyl)-1,4-oxazepan-4-yl]-2,2-diphenylpropan-1-one (CID 110149905) is 1-[6-(isoquinolin-8-ylmethyl)-1,4-oxazepan-4-yl]-2,2-diphenylpropan-1-one.
What is the SMILES notation for 1-[6-(isoquinolin-8-ylmethyl)-1,4-oxazepan-4-yl]-2,2-diphenylpropan-1-one?
The canonical SMILES for 1-[6-(isoquinolin-8-ylmethyl)-1,4-oxazepan-4-yl]-2,2-diphenylpropan-1-one is CC(C(=O)N1CCOCC(Cc2cccc3ccncc23)C1)(c1ccccc1)c1ccccc1.
What is the InChIKey of 1-[6-(isoquinolin-8-ylmethyl)-1,4-oxazepan-4-yl]-2,2-diphenylpropan-1-one?
The InChIKey is UTFPUCZYMPCXEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H30N2O2/c1-30(26-11-4-2-5-12-26,27-13-6-3-7-14-27)29(33)32-17-18-34-22-23(21-32)19-25-10-8-9-24-15-16-31-20-28(24)25/h2-16,20,23H,17-19,21-22H2,1H3.
What are the key properties of 1-[6-(isoquinolin-8-ylmethyl)-1,4-oxazepan-4-yl]-2,2-diphenylpropan-1-one?
1-[6-(isoquinolin-8-ylmethyl)-1,4-oxazepan-4-yl]-2,2-diphenylpropan-1-one has a molecular weight of 450.58 g/mol, XLogP of 5.26, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[6-(isoquinolin-8-ylmethyl)-1,4-oxazepan-4-yl]-2,2-diphenylpropan-1-one is sourced from PubChem (CID 110149905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).