8-[2-[3-(4-methylphenyl)-1,2-oxazol-5-yl]acetyl]-2,3,4,5-tetrahydro-[1,4]diazepino[1,2-a]indol-1-one

C24H21N3O3 — CID 158891520

IUPAC8-[2-[3-(4-methylphenyl)-1,2-oxazol-5-yl]acetyl]-2,3,4,5-tetrahydro-[1,4]diazepino[1,2-a]indol-1-one
SMILESCc1ccc(-c2cc(CC(=O)c3ccc4cc5n(c4c3)CCCNC5=O)on2)cc1
InChIInChI=1S/C24H21N3O3/c1-15-3-5-16(6-4-15)20-13-19(30-26-20)14-23(28)18-8-7-17-11-22-24(29)25-9-2-10-27(22)21(17)12-18/h3-8,11-13H,2,9-10,14H2,1H3,(H,25,29)
InChIKeyJEHKIUDGUNPBLU-UHFFFAOYSA-N
MW399.45 g/mol
LogP4.16
Rot. Bonds4

About 8-[2-[3-(4-methylphenyl)-1,2-oxazol-5-yl]acetyl]-2,3,4,5-tetrahydro-[1,4]diazepino[1,2-a]indol-1-one

8-[2-[3-(4-methylphenyl)-1,2-oxazol-5-yl]acetyl]-2,3,4,5-tetrahydro-[1,4]diazepino[1,2-a]indol-1-one (PubChem CID 158891520) has the molecular formula C24H21N3O3 and a molecular weight of 399.45 g/mol. Its IUPAC name is 8-[2-[3-(4-methylphenyl)-1,2-oxazol-5-yl]acetyl]-2,3,4,5-tetrahydro-[1,4]diazepino[1,2-a]indol-1-one.

Molecular Properties

Compound Name8-[2-[3-(4-methylphenyl)-1,2-oxazol-5-yl]acetyl]-2,3,4,5-tetrahydro-[1,4]diazepino[1,2-a]indol-1-one
PubChem CID158891520
Molecular FormulaC24H21N3O3
Molecular Weight399.45 g/mol
Exact Mass399.16
IUPAC Name8-[2-[3-(4-methylphenyl)-1,2-oxazol-5-yl]acetyl]-2,3,4,5-tetrahydro-[1,4]diazepino[1,2-a]indol-1-one
SMILESCc1ccc(-c2cc(CC(=O)c3ccc4cc5n(c4c3)CCCNC5=O)on2)cc1
InChIInChI=1S/C24H21N3O3/c1-15-3-5-16(6-4-15)20-13-19(30-26-20)14-23(28)18-8-7-17-11-22-24(29)25-9-2-10-27(22)21(17)12-18/h3-8,11-13H,2,9-10,14H2,1H3,(H,25,29)
InChIKeyJEHKIUDGUNPBLU-UHFFFAOYSA-N
XLogP4.16
TPSA77.13 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.45
LogP ≤ 54.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

8-[2-(3-pyridin-3-yl-1,2-oxazol-5-yl)acetyl]-2,3,4,5-tetrahydro-[1,4]diazepino[1,2-a]indol-1-one
CID 157327929
8-[2-(5-benzyl-1,2-oxazol-3-yl)acetyl]-2,3,4,5-tetrahydro-[1,4]diazepino[1,2-a]indol-1-one
CID 147792817
8-[2-(5-cyclopropyl-1,2-oxazol-3-yl)acetyl]-2,3,4,5-tetrahydro-[1,4]diazepino[1,2-a]indol-1-one
CID 162078419
2-[2-oxo-2-(1-oxo-2,3,4,5-tetrahydro-[1,4]diazepino[1,2-a]indol-8-yl)ethyl]benzamide;1-oxo-2,3,4,5-tetrahydro-[1,4]diazepino[1,2-a]indole-8-carboxylic acid
CID 158158902
8-[4-(3-acetylphenyl)butanoyl]-2,3,4,5-tetrahydro-[1,4]diazepino[1,2-a]indol-1-one
CID 123763165
7-methyl-3,4-dihydro-2H-pyrazino[1,2-a]indol-1-one
CID 123146872
1-oxo-N-(pyridin-3-ylmethyl)-2,3,4,5-tetrahydro-[1,4]diazepino[1,2-a]indole-8-carboxamide
CID 57402840
1-oxo-N-quinolin-3-yl-2,3,4,5-tetrahydro-[1,4]diazepino[1,2-a]indole-8-carboxamide
CID 57397732
3-(4-methylphenyl)-5-(piperazin-1-ylmethyl)-1,2-oxazole
CID 43348712
5-(azocan-1-ylmethyl)-3-(4-methylphenyl)-1,2-oxazole
CID 55648727
N-[2-[2-oxo-2-(1-oxo-3,4-dihydro-2H-pyrazino[1,2-a]indol-7-yl)ethyl]cyclopentyl]prop-2-enamide
CID 158060020
[3-(4-methylphenyl)-1,2-oxazol-5-yl]methanamine;hydrochloride
CID 42895471

Frequently Asked Questions

What is the IUPAC name of 8-[2-[3-(4-methylphenyl)-1,2-oxazol-5-yl]acetyl]-2,3,4,5-tetrahydro-[1,4]diazepino[1,2-a]indol-1-one?
The IUPAC name of 8-[2-[3-(4-methylphenyl)-1,2-oxazol-5-yl]acetyl]-2,3,4,5-tetrahydro-[1,4]diazepino[1,2-a]indol-1-one (CID 158891520) is 8-[2-[3-(4-methylphenyl)-1,2-oxazol-5-yl]acetyl]-2,3,4,5-tetrahydro-[1,4]diazepino[1,2-a]indol-1-one.
What is the SMILES notation for 8-[2-[3-(4-methylphenyl)-1,2-oxazol-5-yl]acetyl]-2,3,4,5-tetrahydro-[1,4]diazepino[1,2-a]indol-1-one?
The canonical SMILES for 8-[2-[3-(4-methylphenyl)-1,2-oxazol-5-yl]acetyl]-2,3,4,5-tetrahydro-[1,4]diazepino[1,2-a]indol-1-one is Cc1ccc(-c2cc(CC(=O)c3ccc4cc5n(c4c3)CCCNC5=O)on2)cc1.
What is the InChIKey of 8-[2-[3-(4-methylphenyl)-1,2-oxazol-5-yl]acetyl]-2,3,4,5-tetrahydro-[1,4]diazepino[1,2-a]indol-1-one?
The InChIKey is JEHKIUDGUNPBLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21N3O3/c1-15-3-5-16(6-4-15)20-13-19(30-26-20)14-23(28)18-8-7-17-11-22-24(29)25-9-2-10-27(22)21(17)12-18/h3-8,11-13H,2,9-10,14H2,1H3,(H,25,29).
What are the key properties of 8-[2-[3-(4-methylphenyl)-1,2-oxazol-5-yl]acetyl]-2,3,4,5-tetrahydro-[1,4]diazepino[1,2-a]indol-1-one?
8-[2-[3-(4-methylphenyl)-1,2-oxazol-5-yl]acetyl]-2,3,4,5-tetrahydro-[1,4]diazepino[1,2-a]indol-1-one has a molecular weight of 399.45 g/mol, XLogP of 4.16, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[2-[3-(4-methylphenyl)-1,2-oxazol-5-yl]acetyl]-2,3,4,5-tetrahydro-[1,4]diazepino[1,2-a]indol-1-one is sourced from PubChem (CID 158891520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).