[2-(isoquinolin-5-yloxymethyl)-1,3-oxazol-4-yl]-(4-propyl-1,4-diazepan-1-yl)methanone

C22H26N4O3 — CID 56706479

IUPAC[2-(isoquinolin-5-yloxymethyl)-1,3-oxazol-4-yl]-(4-propyl-1,4-diazepan-1-yl)methanone
SMILESCCCN1CCCN(C(=O)c2coc(COc3cccc4cnccc34)n2)CC1
InChIInChI=1S/C22H26N4O3/c1-2-9-25-10-4-11-26(13-12-25)22(27)19-15-29-21(24-19)16-28-20-6-3-5-17-14-23-8-7-18(17)20/h3,5-8,14-15H,2,4,9-13,16H2,1H3
InChIKeyKTFXOLHYEIOMJP-UHFFFAOYSA-N
MW394.48 g/mol
LogP3.36
Rot. Bonds6

About [2-(isoquinolin-5-yloxymethyl)-1,3-oxazol-4-yl]-(4-propyl-1,4-diazepan-1-yl)methanone

[2-(isoquinolin-5-yloxymethyl)-1,3-oxazol-4-yl]-(4-propyl-1,4-diazepan-1-yl)methanone (PubChem CID 56706479) has the molecular formula C22H26N4O3 and a molecular weight of 394.48 g/mol. Its IUPAC name is [2-(isoquinolin-5-yloxymethyl)-1,3-oxazol-4-yl]-(4-propyl-1,4-diazepan-1-yl)methanone.

Molecular Properties

Compound Name[2-(isoquinolin-5-yloxymethyl)-1,3-oxazol-4-yl]-(4-propyl-1,4-diazepan-1-yl)methanone
PubChem CID56706479
Molecular FormulaC22H26N4O3
Molecular Weight394.48 g/mol
Exact Mass394.20
IUPAC Name[2-(isoquinolin-5-yloxymethyl)-1,3-oxazol-4-yl]-(4-propyl-1,4-diazepan-1-yl)methanone
SMILESCCCN1CCCN(C(=O)c2coc(COc3cccc4cnccc34)n2)CC1
InChIInChI=1S/C22H26N4O3/c1-2-9-25-10-4-11-26(13-12-25)22(27)19-15-29-21(24-19)16-28-20-6-3-5-17-14-23-8-7-18(17)20/h3,5-8,14-15H,2,4,9-13,16H2,1H3
InChIKeyKTFXOLHYEIOMJP-UHFFFAOYSA-N
XLogP3.36
TPSA71.70 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.48
LogP ≤ 53.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze [2-(isoquinolin-5-yloxymethyl)-1,3-oxazol-4-yl]-(4-propyl-1,4-diazepan-1-yl)methanone with MolForge

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Related Compounds

[(9aS)-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl]-[2-(isoquinolin-5-yloxymethyl)-1,3-oxazol-4-yl]methanone
CID 56709517
N-[(2S)-butan-2-yl]-2-(isoquinolin-5-yloxymethyl)-1,3-oxazole-4-carboxamide
CID 26405987
N-cyclohexyl-2-(isoquinolin-5-yloxymethyl)-N-methyl-1,3-oxazole-4-carboxamide
CID 26391353
N-[(3R)-3-hydroxybutyl]-2-(isoquinolin-5-yloxymethyl)-1,3-oxazole-4-carboxamide
CID 95189225
2-(isoquinolin-5-yloxymethyl)-N-[2-(3-methyl-2-pyridinyl)ethyl]-1,3-oxazole-4-carboxamide
CID 42198455
N-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]-2-(isoquinolin-5-yloxymethyl)-1,3-oxazole-4-carboxamide
CID 56723626
N-[[(2R)-1,4-dioxan-2-yl]methyl]-2-(isoquinolin-5-yloxymethyl)-1,3-oxazole-4-carboxamide
CID 95388525
2-(isoquinolin-5-yloxymethyl)-N-methyl-N-[(1R)-1-(1,3-thiazol-2-yl)ethyl]-1,3-oxazole-4-carboxamide
CID 95205769
(3S)-1-[2-(quinolin-8-yloxymethyl)-1,3-oxazole-4-carbonyl]piperidine-3-carboxamide
CID 95552350
[(8aR)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-[2-(quinolin-8-yloxymethyl)-1,3-oxazol-4-yl]methanone
CID 95394174
azocan-1-yl-[2-(quinolin-6-yloxymethyl)-1,3-oxazol-4-yl]methanone
CID 25282286
ethyl 1-[2-[(2-fluorophenoxy)methyl]-1,3-oxazole-4-carbonyl]piperidine-4-carboxylate
CID 25454862

Frequently Asked Questions

What is the IUPAC name of [2-(isoquinolin-5-yloxymethyl)-1,3-oxazol-4-yl]-(4-propyl-1,4-diazepan-1-yl)methanone?
The IUPAC name of [2-(isoquinolin-5-yloxymethyl)-1,3-oxazol-4-yl]-(4-propyl-1,4-diazepan-1-yl)methanone (CID 56706479) is [2-(isoquinolin-5-yloxymethyl)-1,3-oxazol-4-yl]-(4-propyl-1,4-diazepan-1-yl)methanone.
What is the SMILES notation for [2-(isoquinolin-5-yloxymethyl)-1,3-oxazol-4-yl]-(4-propyl-1,4-diazepan-1-yl)methanone?
The canonical SMILES for [2-(isoquinolin-5-yloxymethyl)-1,3-oxazol-4-yl]-(4-propyl-1,4-diazepan-1-yl)methanone is CCCN1CCCN(C(=O)c2coc(COc3cccc4cnccc34)n2)CC1.
What is the InChIKey of [2-(isoquinolin-5-yloxymethyl)-1,3-oxazol-4-yl]-(4-propyl-1,4-diazepan-1-yl)methanone?
The InChIKey is KTFXOLHYEIOMJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N4O3/c1-2-9-25-10-4-11-26(13-12-25)22(27)19-15-29-21(24-19)16-28-20-6-3-5-17-14-23-8-7-18(17)20/h3,5-8,14-15H,2,4,9-13,16H2,1H3.
What are the key properties of [2-(isoquinolin-5-yloxymethyl)-1,3-oxazol-4-yl]-(4-propyl-1,4-diazepan-1-yl)methanone?
[2-(isoquinolin-5-yloxymethyl)-1,3-oxazol-4-yl]-(4-propyl-1,4-diazepan-1-yl)methanone has a molecular weight of 394.48 g/mol, XLogP of 3.36, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(isoquinolin-5-yloxymethyl)-1,3-oxazol-4-yl]-(4-propyl-1,4-diazepan-1-yl)methanone is sourced from PubChem (CID 56706479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).