N-[1-[6-(isoquinolin-8-ylmethyl)-1,4-oxazepan-4-yl]-2-methyl-1-oxopropan-2-yl]benzamide

C26H29N3O3 — CID 110148769

IUPACN-[1-[6-(isoquinolin-8-ylmethyl)-1,4-oxazepan-4-yl]-2-methyl-1-oxopropan-2-yl]benzamide
SMILESCC(C)(NC(=O)c1ccccc1)C(=O)N1CCOCC(Cc2cccc3ccncc23)C1
InChIInChI=1S/C26H29N3O3/c1-26(2,28-24(30)21-7-4-3-5-8-21)25(31)29-13-14-32-18-19(17-29)15-22-10-6-9-20-11-12-27-16-23(20)22/h3-12,16,19H,13-15,17-18H2,1-2H3,(H,28,30)
InChIKeyVDPMEAABRQCOEM-UHFFFAOYSA-N
MW431.54 g/mol
LogP3.46
Rot. Bonds5

About N-[1-[6-(isoquinolin-8-ylmethyl)-1,4-oxazepan-4-yl]-2-methyl-1-oxopropan-2-yl]benzamide

N-[1-[6-(isoquinolin-8-ylmethyl)-1,4-oxazepan-4-yl]-2-methyl-1-oxopropan-2-yl]benzamide (PubChem CID 110148769) has the molecular formula C26H29N3O3 and a molecular weight of 431.54 g/mol. Its IUPAC name is N-[1-[6-(isoquinolin-8-ylmethyl)-1,4-oxazepan-4-yl]-2-methyl-1-oxopropan-2-yl]benzamide.

Molecular Properties

Compound NameN-[1-[6-(isoquinolin-8-ylmethyl)-1,4-oxazepan-4-yl]-2-methyl-1-oxopropan-2-yl]benzamide
PubChem CID110148769
Molecular FormulaC26H29N3O3
Molecular Weight431.54 g/mol
Exact Mass431.22
IUPAC NameN-[1-[6-(isoquinolin-8-ylmethyl)-1,4-oxazepan-4-yl]-2-methyl-1-oxopropan-2-yl]benzamide
SMILESCC(C)(NC(=O)c1ccccc1)C(=O)N1CCOCC(Cc2cccc3ccncc23)C1
InChIInChI=1S/C26H29N3O3/c1-26(2,28-24(30)21-7-4-3-5-8-21)25(31)29-13-14-32-18-19(17-29)15-22-10-6-9-20-11-12-27-16-23(20)22/h3-12,16,19H,13-15,17-18H2,1-2H3,(H,28,30)
InChIKeyVDPMEAABRQCOEM-UHFFFAOYSA-N
XLogP3.46
TPSA71.53 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.54
LogP ≤ 53.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze N-[1-[6-(isoquinolin-8-ylmethyl)-1,4-oxazepan-4-yl]-2-methyl-1-oxopropan-2-yl]benzamide with MolForge

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Related Compounds

1-[6-(isoquinolin-8-ylmethyl)-1,4-oxazepan-4-yl]-2,2-diphenylpropan-1-one
CID 110149905
3-fluoro-N-[2-methyl-1-oxo-1-[(6S)-6-(pyrazolo[1,5-a]pyridin-4-ylmethyl)-1,4-oxazepan-4-yl]propan-2-yl]benzamide
CID 124981763
(2-anilinophenyl)-[(6S)-6-(isoquinolin-8-ylmethyl)-1,4-oxazepan-4-yl]methanone
CID 124945280
2-(2-fluorophenyl)-N-[1-[(6S)-6-(isoquinolin-7-ylmethyl)-1,4-oxazepan-4-yl]-2-methyl-1-oxopropan-2-yl]acetamide
CID 129455545
N-[2-[6-(isoquinolin-8-ylmethyl)-1,4-oxazepane-4-carbonyl]phenyl]-1-methylpyrazole-3-carboxamide
CID 132779939
[(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
[(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
(4-chloro-3-morpholin-4-ylphenyl)-[6-(isoquinolin-8-ylmethyl)-1,4-oxazepan-4-yl]methanone
CID 132773263
2-hydroxy-1-[(6R)-6-(isoquinolin-4-ylmethyl)-1,4-oxazepan-4-yl]-2,2-diphenylethanone
CID 124959831
[6-(isoquinolin-8-ylmethyl)-1,4-oxazepan-4-yl]-[4-(3-methylphenyl)oxan-4-yl]methanone
CID 155984439

Frequently Asked Questions

What is the IUPAC name of N-[1-[6-(isoquinolin-8-ylmethyl)-1,4-oxazepan-4-yl]-2-methyl-1-oxopropan-2-yl]benzamide?
The IUPAC name of N-[1-[6-(isoquinolin-8-ylmethyl)-1,4-oxazepan-4-yl]-2-methyl-1-oxopropan-2-yl]benzamide (CID 110148769) is N-[1-[6-(isoquinolin-8-ylmethyl)-1,4-oxazepan-4-yl]-2-methyl-1-oxopropan-2-yl]benzamide.
What is the SMILES notation for N-[1-[6-(isoquinolin-8-ylmethyl)-1,4-oxazepan-4-yl]-2-methyl-1-oxopropan-2-yl]benzamide?
The canonical SMILES for N-[1-[6-(isoquinolin-8-ylmethyl)-1,4-oxazepan-4-yl]-2-methyl-1-oxopropan-2-yl]benzamide is CC(C)(NC(=O)c1ccccc1)C(=O)N1CCOCC(Cc2cccc3ccncc23)C1.
What is the InChIKey of N-[1-[6-(isoquinolin-8-ylmethyl)-1,4-oxazepan-4-yl]-2-methyl-1-oxopropan-2-yl]benzamide?
The InChIKey is VDPMEAABRQCOEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29N3O3/c1-26(2,28-24(30)21-7-4-3-5-8-21)25(31)29-13-14-32-18-19(17-29)15-22-10-6-9-20-11-12-27-16-23(20)22/h3-12,16,19H,13-15,17-18H2,1-2H3,(H,28,30).
What are the key properties of N-[1-[6-(isoquinolin-8-ylmethyl)-1,4-oxazepan-4-yl]-2-methyl-1-oxopropan-2-yl]benzamide?
N-[1-[6-(isoquinolin-8-ylmethyl)-1,4-oxazepan-4-yl]-2-methyl-1-oxopropan-2-yl]benzamide has a molecular weight of 431.54 g/mol, XLogP of 3.46, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[6-(isoquinolin-8-ylmethyl)-1,4-oxazepan-4-yl]-2-methyl-1-oxopropan-2-yl]benzamide is sourced from PubChem (CID 110148769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).