[3-(3-methyl-2-oxo-5,6,7,8-tetrahydro-[1,3]oxazolo[5,4-g]isoquinolin-5-yl)phenyl] benzoate

C24H20N2O4 — CID 46225917

IUPAC[3-(3-methyl-2-oxo-5,6,7,8-tetrahydro-[1,3]oxazolo[5,4-g]isoquinolin-5-yl)phenyl] benzoate
SMILESCn1c(=O)oc2cc3c(cc21)C(c1cccc(OC(=O)c2ccccc2)c1)NCC3
InChIInChI=1S/C24H20N2O4/c1-26-20-14-19-16(13-21(20)30-24(26)28)10-11-25-22(19)17-8-5-9-18(12-17)29-23(27)15-6-3-2-4-7-15/h2-9,12-14,22,25H,10-11H2,1H3
InChIKeyNRPNWXNYIBVJMU-UHFFFAOYSA-N
MW400.43 g/mol
LogP3.59
Rot. Bonds3

About [3-(3-methyl-2-oxo-5,6,7,8-tetrahydro-[1,3]oxazolo[5,4-g]isoquinolin-5-yl)phenyl] benzoate

[3-(3-methyl-2-oxo-5,6,7,8-tetrahydro-[1,3]oxazolo[5,4-g]isoquinolin-5-yl)phenyl] benzoate (PubChem CID 46225917) has the molecular formula C24H20N2O4 and a molecular weight of 400.43 g/mol. Its IUPAC name is [3-(3-methyl-2-oxo-5,6,7,8-tetrahydro-[1,3]oxazolo[5,4-g]isoquinolin-5-yl)phenyl] benzoate.

Molecular Properties

Compound Name[3-(3-methyl-2-oxo-5,6,7,8-tetrahydro-[1,3]oxazolo[5,4-g]isoquinolin-5-yl)phenyl] benzoate
PubChem CID46225917
Molecular FormulaC24H20N2O4
Molecular Weight400.43 g/mol
Exact Mass400.14
IUPAC Name[3-(3-methyl-2-oxo-5,6,7,8-tetrahydro-[1,3]oxazolo[5,4-g]isoquinolin-5-yl)phenyl] benzoate
SMILESCn1c(=O)oc2cc3c(cc21)C(c1cccc(OC(=O)c2ccccc2)c1)NCC3
InChIInChI=1S/C24H20N2O4/c1-26-20-14-19-16(13-21(20)30-24(26)28)10-11-25-22(19)17-8-5-9-18(12-17)29-23(27)15-6-3-2-4-7-15/h2-9,12-14,22,25H,10-11H2,1H3
InChIKeyNRPNWXNYIBVJMU-UHFFFAOYSA-N
XLogP3.59
TPSA73.47 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.43
LogP ≤ 53.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phenol_ester', 'substructure': 'N/A'}

Analyze [3-(3-methyl-2-oxo-5,6,7,8-tetrahydro-[1,3]oxazolo[5,4-g]isoquinolin-5-yl)phenyl] benzoate 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

6-(3-(4-(Chroman-8-yl)piperazin-1-yl)propoxy)isoindolin-1-one
CID 25069016
6-(4-(4-(Chroman-8-yl)piperazin-1-yl)butoxy)isoindolin-1-one
CID 25069181
4-(3,4-dimethylphenoxy)-3-(3-phenylpropanamido)-N-(2-(pyrrolidin-1-yl)ethyl)benzamide
CID 11583925
3-cinnamamido-4-(3,4-dimethylphenoxy)-N-(2-(pyrrolidin-1-yl)ethyl)benzamide
CID 11620005
7-fluoro-4-oxo-N-(1-(2-oxo-3,5,6,7-tetrahydro-2H-indeno[5,6-d]oxazol-5-yl)piperidin-4-yl)-4H-chromene-2-carboxamide
CID 44417897
2-[2-methyl-5-[[2-methyl-4-[[(2S)-4-methyl-2,3-dihydro-1,4-benzoxazin-2-yl]methoxy]benzoyl]amino]phenyl]acetic acid
CID 56658145
2-[3-methyl-5-[[2-methyl-4-[[(2S)-4-methyl-2,3-dihydro-1,4-benzoxazin-2-yl]methoxy]benzoyl]amino]phenyl]acetic acid
CID 56672019
2-[3-[[2-methyl-4-[[(2S)-4-methyl-2,3-dihydro-1,4-benzoxazin-2-yl]methoxy]benzoyl]amino]phenyl]acetic acid
CID 56675398
4-[8-[[5-Ethoxy-2-(2,3,4-trifluorophenyl)phenyl]methyl]-2-oxo-1-oxa-3,8-diazaspiro[4.5]decan-3-yl]-2-methylbenzoic acid
CID 56848176
N-[4-methyl-3-(7-morpholin-4-yl-2-oxo-3H-1,3-benzoxazol-5-yl)phenyl]-3-(trifluoromethyl)benzamide
CID 90445503
US10709712, Example 827
CID 155883526
N-(2-methoxy-5-methylphenyl)-3-(4-methoxyphenyl)-2-methyl-1-oxo-1,2,3,4-tetrahydroisoquinoline-4-carboxamide
CID 4152946

Frequently Asked Questions

What is the IUPAC name of [3-(3-methyl-2-oxo-5,6,7,8-tetrahydro-[1,3]oxazolo[5,4-g]isoquinolin-5-yl)phenyl] benzoate?
The IUPAC name of [3-(3-methyl-2-oxo-5,6,7,8-tetrahydro-[1,3]oxazolo[5,4-g]isoquinolin-5-yl)phenyl] benzoate (CID 46225917) is [3-(3-methyl-2-oxo-5,6,7,8-tetrahydro-[1,3]oxazolo[5,4-g]isoquinolin-5-yl)phenyl] benzoate.
What is the SMILES notation for [3-(3-methyl-2-oxo-5,6,7,8-tetrahydro-[1,3]oxazolo[5,4-g]isoquinolin-5-yl)phenyl] benzoate?
The canonical SMILES for [3-(3-methyl-2-oxo-5,6,7,8-tetrahydro-[1,3]oxazolo[5,4-g]isoquinolin-5-yl)phenyl] benzoate is Cn1c(=O)oc2cc3c(cc21)C(c1cccc(OC(=O)c2ccccc2)c1)NCC3.
What is the InChIKey of [3-(3-methyl-2-oxo-5,6,7,8-tetrahydro-[1,3]oxazolo[5,4-g]isoquinolin-5-yl)phenyl] benzoate?
The InChIKey is NRPNWXNYIBVJMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20N2O4/c1-26-20-14-19-16(13-21(20)30-24(26)28)10-11-25-22(19)17-8-5-9-18(12-17)29-23(27)15-6-3-2-4-7-15/h2-9,12-14,22,25H,10-11H2,1H3.
What are the key properties of [3-(3-methyl-2-oxo-5,6,7,8-tetrahydro-[1,3]oxazolo[5,4-g]isoquinolin-5-yl)phenyl] benzoate?
[3-(3-methyl-2-oxo-5,6,7,8-tetrahydro-[1,3]oxazolo[5,4-g]isoquinolin-5-yl)phenyl] benzoate has a molecular weight of 400.43 g/mol, XLogP of 3.59, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(3-methyl-2-oxo-5,6,7,8-tetrahydro-[1,3]oxazolo[5,4-g]isoquinolin-5-yl)phenyl] benzoate is sourced from PubChem (CID 46225917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).