[(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

C22H24N4O3 — CID 56709517

IUPAC[(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
SMILESO=C(c1coc(COc2cccc3cnccc23)n1)N1CCCN2CCC[C@H]2C1
InChIInChI=1S/C22H24N4O3/c27-22(26-11-3-10-25-9-2-5-17(25)13-26)19-14-29-21(24-19)15-28-20-6-1-4-16-12-23-8-7-18(16)20/h1,4,6-8,12,14,17H,2-3,5,9-11,13,15H2/t17-/m0/s1
InChIKeySQMBGFASRHCSSG-KRWDZBQOSA-N
MW392.46 g/mol
LogP3.11
Rot. Bonds4

About [(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

[(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 (PubChem CID 56709517) has the molecular formula C22H24N4O3 and a molecular weight of 392.46 g/mol. Its IUPAC name is [(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.

Molecular Properties

Compound Name[(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
PubChem CID56709517
Molecular FormulaC22H24N4O3
Molecular Weight392.46 g/mol
Exact Mass392.18
IUPAC Name[(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
SMILESO=C(c1coc(COc2cccc3cnccc23)n1)N1CCCN2CCC[C@H]2C1
InChIInChI=1S/C22H24N4O3/c27-22(26-11-3-10-25-9-2-5-17(25)13-26)19-14-29-21(24-19)15-28-20-6-1-4-16-12-23-8-7-18(16)20/h1,4,6-8,12,14,17H,2-3,5,9-11,13,15H2/t17-/m0/s1
InChIKeySQMBGFASRHCSSG-KRWDZBQOSA-N
XLogP3.11
TPSA71.70 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.46
LogP ≤ 53.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze [(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 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[(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
[2-(isoquinolin-5-yloxymethyl)-1,3-oxazol-4-yl]-(4-propyl-1,4-diazepan-1-yl)methanone
CID 56706479
N-cyclohexyl-2-(isoquinolin-5-yloxymethyl)-N-methyl-1,3-oxazole-4-carboxamide
CID 26391353
(3S)-1-[2-(quinolin-8-yloxymethyl)-1,3-oxazole-4-carbonyl]piperidine-3-carboxamide
CID 95552350
N-[(2S)-butan-2-yl]-2-(isoquinolin-5-yloxymethyl)-1,3-oxazole-4-carboxamide
CID 26405987
[2-[(2-fluorophenoxy)methyl]-1,3-oxazol-4-yl]-[(3R)-3-phenylpiperidin-1-yl]methanone
CID 42300285
N-[(3R)-3-hydroxybutyl]-2-(isoquinolin-5-yloxymethyl)-1,3-oxazole-4-carboxamide
CID 95189225
[2-[(3-methoxyphenoxy)methyl]-1,3-oxazol-4-yl]-(3-methylpiperidin-1-yl)methanone
CID 45229409
[(9aS)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl]-[2-(1,3-benzodioxol-5-yloxymethyl)-1,3-oxazol-4-yl]methanone
CID 95226335
N-[[(2R)-1,4-dioxan-2-yl]methyl]-2-(isoquinolin-5-yloxymethyl)-1,3-oxazole-4-carboxamide
CID 95388525
[(8aS)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-[2-[(2-methyl-1,3-benzothiazol-5-yl)oxymethyl]-1,3-oxazol-4-yl]methanone
CID 95220259
[3-(2-chlorophenyl)pyrrolidin-1-yl]-[5-(isoquinolin-5-yloxymethyl)-1,2-oxazol-3-yl]methanone
CID 24791219

Frequently Asked Questions

What is the IUPAC name of [(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?
The IUPAC name of [(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) is [(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.
What is the SMILES notation for [(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?
The canonical SMILES for [(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 is O=C(c1coc(COc2cccc3cnccc23)n1)N1CCCN2CCC[C@H]2C1.
What is the InChIKey of [(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?
The InChIKey is SQMBGFASRHCSSG-KRWDZBQOSA-N. The full InChI is InChI=1S/C22H24N4O3/c27-22(26-11-3-10-25-9-2-5-17(25)13-26)19-14-29-21(24-19)15-28-20-6-1-4-16-12-23-8-7-18(16)20/h1,4,6-8,12,14,17H,2-3,5,9-11,13,15H2/t17-/m0/s1.
What are the key properties of [(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?
[(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 has a molecular weight of 392.46 g/mol, XLogP of 3.11, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(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 is sourced from PubChem (CID 56709517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).