methyl 2-(11-acetyl-13,15-dioxo-10,14-diazatetracyclo[8.6.0.02,7.012,16]hexadeca-2,4,6,8-tetraen-14-yl)benzoate

C24H20N2O5 — CID 3831788

IUPACmethyl 2-(11-acetyl-13,15-dioxo-10,14-diazatetracyclo[8.6.0.02,7.012,16]hexadeca-2,4,6,8-tetraen-14-yl)benzoate
SMILESCOC(=O)c1ccccc1N1C(=O)C2C(C1=O)C1c3ccccc3C=CN1C2C(C)=O
InChIInChI=1S/C24H20N2O5/c1-13(27)20-18-19(21-15-8-4-3-7-14(15)11-12-25(20)21)23(29)26(22(18)28)17-10-6-5-9-16(17)24(30)31-2/h3-12,18-21H,1-2H3
InChIKeyTYYBNAHWBODADQ-UHFFFAOYSA-N
MW416.43 g/mol
LogP2.58
Rot. Bonds3

About methyl 2-(11-acetyl-13,15-dioxo-10,14-diazatetracyclo[8.6.0.02,7.012,16]hexadeca-2,4,6,8-tetraen-14-yl)benzoate

methyl 2-(11-acetyl-13,15-dioxo-10,14-diazatetracyclo[8.6.0.02,7.012,16]hexadeca-2,4,6,8-tetraen-14-yl)benzoate (PubChem CID 3831788) has the molecular formula C24H20N2O5 and a molecular weight of 416.43 g/mol. Its IUPAC name is methyl 2-(11-acetyl-13,15-dioxo-10,14-diazatetracyclo[8.6.0.02,7.012,16]hexadeca-2,4,6,8-tetraen-14-yl)benzoate.

Molecular Properties

Compound Namemethyl 2-(11-acetyl-13,15-dioxo-10,14-diazatetracyclo[8.6.0.02,7.012,16]hexadeca-2,4,6,8-tetraen-14-yl)benzoate
PubChem CID3831788
Molecular FormulaC24H20N2O5
Molecular Weight416.43 g/mol
Exact Mass416.14
IUPAC Namemethyl 2-(11-acetyl-13,15-dioxo-10,14-diazatetracyclo[8.6.0.02,7.012,16]hexadeca-2,4,6,8-tetraen-14-yl)benzoate
SMILESCOC(=O)c1ccccc1N1C(=O)C2C(C1=O)C1c3ccccc3C=CN1C2C(C)=O
InChIInChI=1S/C24H20N2O5/c1-13(27)20-18-19(21-15-8-4-3-7-14(15)11-12-25(20)21)23(29)26(22(18)28)17-10-6-5-9-16(17)24(30)31-2/h3-12,18-21H,1-2H3
InChIKeyTYYBNAHWBODADQ-UHFFFAOYSA-N
XLogP2.58
TPSA83.99 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.43
LogP ≤ 52.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze methyl 2-(11-acetyl-13,15-dioxo-10,14-diazatetracyclo[8.6.0.02,7.012,16]hexadeca-2,4,6,8-tetraen-14-yl)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

methyl 2-[(1S,11S,12R,16R)-11-carbamoyl-13,15-dioxo-10,14-diazatetracyclo[8.6.0.02,7.012,16]hexadeca-2,4,6,8-tetraen-14-yl]benzoate
CID 98300177
methyl 2-[(1R,11S,12S,16R)-11-(4-acetyloxybenzoyl)-13,15-dioxo-10,14-diazatetracyclo[8.6.0.02,7.012,16]hexadeca-2,4,6,8-tetraen-14-yl]benzoate
CID 100845819
11-acetyl-14-naphthalen-1-yl-10,14-diazatetracyclo[8.6.0.02,7.012,16]hexadeca-2,4,6,8-tetraene-13,15-dione
CID 3774314
(1S,11R,12R,16S)-11-acetyl-14-(4-chlorophenyl)-10,14-diazatetracyclo[8.6.0.02,7.012,16]hexadeca-2,4,6,8-tetraene-13,15-dione
CID 2030456
(1S,11R,12R,16S)-11-acetyl-14-(4-acetylphenyl)-10,14-diazatetracyclo[8.6.0.02,7.012,16]hexadeca-2,4,6,8-tetraene-13,15-dione
CID 11874198
(1S,11S,12S,16S)-11-acetyl-14-(2-methoxy-5-nitrophenyl)-10,14-diazatetracyclo[8.6.0.02,7.012,16]hexadeca-2,4,6,8-tetraene-13,15-dione
CID 41021696
(1S,11S,12R,16S)-11-acetyl-14-(3,4-dimethylphenyl)-10,14-diazatetracyclo[8.6.0.02,7.012,16]hexadeca-2,4,6,8-tetraene-13,15-dione
CID 6357500
(1S,11S,12R,16R)-11-acetyl-14-benzyl-10,14-diazatetracyclo[8.6.0.02,7.012,16]hexadeca-2,4,6,8-tetraene-13,15-dione
CID 98893787
(1S,11R,12R,16S)-11-acetyl-14-(1,3-benzodioxol-5-yl)-10,14-diazatetracyclo[8.6.0.02,7.012,16]hexadeca-2,4,6,8-tetraene-13,15-dione
CID 7079333
(1S,11S,12R,16R)-11-acetyl-14-(2-methyl-5-nitrophenyl)-10,14-diazatetracyclo[8.6.0.02,7.012,16]hexadeca-2,4,6,8-tetraene-13,15-dione
CID 6582741
methyl (1S,11S,12R,16S)-14-(4-fluorophenyl)-13,15-dioxo-10,14-diazatetracyclo[8.6.0.02,7.012,16]hexadeca-2,4,6,8-tetraene-11-carboxylate
CID 7472228
(1S,11S,12R,16S)-11-acetyl-14-(3-chloro-4-fluorophenyl)-10,14-diazatetracyclo[8.6.0.02,7.012,16]hexadeca-2,4,6,8-tetraene-13,15-dione
CID 6357930

Frequently Asked Questions

What is the IUPAC name of methyl 2-(11-acetyl-13,15-dioxo-10,14-diazatetracyclo[8.6.0.02,7.012,16]hexadeca-2,4,6,8-tetraen-14-yl)benzoate?
The IUPAC name of methyl 2-(11-acetyl-13,15-dioxo-10,14-diazatetracyclo[8.6.0.02,7.012,16]hexadeca-2,4,6,8-tetraen-14-yl)benzoate (CID 3831788) is methyl 2-(11-acetyl-13,15-dioxo-10,14-diazatetracyclo[8.6.0.02,7.012,16]hexadeca-2,4,6,8-tetraen-14-yl)benzoate.
What is the SMILES notation for methyl 2-(11-acetyl-13,15-dioxo-10,14-diazatetracyclo[8.6.0.02,7.012,16]hexadeca-2,4,6,8-tetraen-14-yl)benzoate?
The canonical SMILES for methyl 2-(11-acetyl-13,15-dioxo-10,14-diazatetracyclo[8.6.0.02,7.012,16]hexadeca-2,4,6,8-tetraen-14-yl)benzoate is COC(=O)c1ccccc1N1C(=O)C2C(C1=O)C1c3ccccc3C=CN1C2C(C)=O.
What is the InChIKey of methyl 2-(11-acetyl-13,15-dioxo-10,14-diazatetracyclo[8.6.0.02,7.012,16]hexadeca-2,4,6,8-tetraen-14-yl)benzoate?
The InChIKey is TYYBNAHWBODADQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20N2O5/c1-13(27)20-18-19(21-15-8-4-3-7-14(15)11-12-25(20)21)23(29)26(22(18)28)17-10-6-5-9-16(17)24(30)31-2/h3-12,18-21H,1-2H3.
What are the key properties of methyl 2-(11-acetyl-13,15-dioxo-10,14-diazatetracyclo[8.6.0.02,7.012,16]hexadeca-2,4,6,8-tetraen-14-yl)benzoate?
methyl 2-(11-acetyl-13,15-dioxo-10,14-diazatetracyclo[8.6.0.02,7.012,16]hexadeca-2,4,6,8-tetraen-14-yl)benzoate has a molecular weight of 416.43 g/mol, XLogP of 2.58, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(11-acetyl-13,15-dioxo-10,14-diazatetracyclo[8.6.0.02,7.012,16]hexadeca-2,4,6,8-tetraen-14-yl)benzoate is sourced from PubChem (CID 3831788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).