methyl 2-(16-carbamoyl-12,14-dioxo-1,13-diazatetracyclo[8.6.0.02,7.011,15]hexadeca-2,4,6,8-tetraen-13-yl)benzoate

C23H19N3O5 — CID 5195781

IUPACmethyl 2-(16-carbamoyl-12,14-dioxo-1,13-diazatetracyclo[8.6.0.02,7.011,15]hexadeca-2,4,6,8-tetraen-13-yl)benzoate
SMILESCOC(=O)c1ccccc1N1C(=O)C2C(C1=O)C(C(N)=O)N1c3ccccc3C=CC21
InChIInChI=1S/C23H19N3O5/c1-31-23(30)13-7-3-5-9-15(13)26-21(28)17-16-11-10-12-6-2-4-8-14(12)25(16)19(20(24)27)18(17)22(26)29/h2-11,16-19H,1H3,(H2,24,27)
InChIKeyYBESZCAPCMRYAJ-UHFFFAOYSA-N
MW417.42 g/mol
LogP1.35
Rot. Bonds3

About methyl 2-(16-carbamoyl-12,14-dioxo-1,13-diazatetracyclo[8.6.0.02,7.011,15]hexadeca-2,4,6,8-tetraen-13-yl)benzoate

methyl 2-(16-carbamoyl-12,14-dioxo-1,13-diazatetracyclo[8.6.0.02,7.011,15]hexadeca-2,4,6,8-tetraen-13-yl)benzoate (PubChem CID 5195781) has the molecular formula C23H19N3O5 and a molecular weight of 417.42 g/mol. Its IUPAC name is methyl 2-(16-carbamoyl-12,14-dioxo-1,13-diazatetracyclo[8.6.0.02,7.011,15]hexadeca-2,4,6,8-tetraen-13-yl)benzoate.

Molecular Properties

Compound Namemethyl 2-(16-carbamoyl-12,14-dioxo-1,13-diazatetracyclo[8.6.0.02,7.011,15]hexadeca-2,4,6,8-tetraen-13-yl)benzoate
PubChem CID5195781
Molecular FormulaC23H19N3O5
Molecular Weight417.42 g/mol
Exact Mass417.13
IUPAC Namemethyl 2-(16-carbamoyl-12,14-dioxo-1,13-diazatetracyclo[8.6.0.02,7.011,15]hexadeca-2,4,6,8-tetraen-13-yl)benzoate
SMILESCOC(=O)c1ccccc1N1C(=O)C2C(C1=O)C(C(N)=O)N1c3ccccc3C=CC21
InChIInChI=1S/C23H19N3O5/c1-31-23(30)13-7-3-5-9-15(13)26-21(28)17-16-11-10-12-6-2-4-8-14(12)25(16)19(20(24)27)18(17)22(26)29/h2-11,16-19H,1H3,(H2,24,27)
InChIKeyYBESZCAPCMRYAJ-UHFFFAOYSA-N
XLogP1.35
TPSA110.01 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.42
LogP ≤ 51.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze methyl 2-(16-carbamoyl-12,14-dioxo-1,13-diazatetracyclo[8.6.0.02,7.011,15]hexadeca-2,4,6,8-tetraen-13-yl)benzoate with MolForge

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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
ethyl 6-(2-methoxycarbonylphenyl)-5,7-dioxo-2,6-diazapentacyclo[10.8.0.02,9.04,8.013,18]icosa-1(12),10,13,15,17,19-hexaene-3-carboxylate
CID 3695141
(10S,11R,15S,16R)-16-acetyl-13-(4-methoxyphenyl)-1,13-diazatetracyclo[8.6.0.02,7.011,15]hexadeca-2,4,6,8-tetraene-12,14-dione
CID 7394410
16-(4-methoxybenzoyl)-13-(4-methoxyphenyl)-1,13-diazatetracyclo[8.6.0.02,7.011,15]hexadeca-2,4,6,8-tetraene-12,14-dione
CID 3272272
methyl 2-[(3aR,4R,7R,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydro-4,7-epoxyisoindol-2-yl]benzoate
CID 98198626
16-(2,2-dimethylpropanoyl)-13-(4-methoxyphenyl)-1,13-diazatetracyclo[8.6.0.02,7.011,15]hexadeca-2,4,6,8-tetraene-12,14-dione
CID 3800679
benzhydryl (10S,11R,15S,16S)-13-(2-methoxyphenyl)-12,14-dioxo-1,13-diazatetracyclo[8.6.0.02,7.011,15]hexadeca-2,4,6,8-tetraene-16-carboxylate
CID 124770600
(10R,11R,15R,16S)-16-(4-methoxybenzoyl)-13-naphthalen-1-yl-1,13-diazatetracyclo[8.6.0.02,7.011,15]hexadeca-2,4,6,8-tetraene-12,14-dione
CID 124820725
(10R,11S,15R,16R)-16-(4-methoxybenzoyl)-13-naphthalen-1-yl-1,13-diazatetracyclo[8.6.0.02,7.011,15]hexadeca-2,4,6,8-tetraene-12,14-dione
CID 40902990
benzhydryl (10S,11S,15R,16S)-13-(2-methoxyphenyl)-12,14-dioxo-1,13-diazatetracyclo[8.6.0.02,7.011,15]hexadeca-2,4,6,8-tetraene-16-carboxylate
CID 98379906
methyl 2-[(1R,2S,6S,7R)-3,5-dioxo-10-propan-2-ylidene-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]benzoate
CID 98168622
16-acetyl-13-(4-fluorophenyl)-1,13-diazatetracyclo[8.6.0.02,7.011,15]hexadeca-2,4,6,8-tetraene-12,14-dione
CID 3735511

Frequently Asked Questions

What is the IUPAC name of methyl 2-(16-carbamoyl-12,14-dioxo-1,13-diazatetracyclo[8.6.0.02,7.011,15]hexadeca-2,4,6,8-tetraen-13-yl)benzoate?
The IUPAC name of methyl 2-(16-carbamoyl-12,14-dioxo-1,13-diazatetracyclo[8.6.0.02,7.011,15]hexadeca-2,4,6,8-tetraen-13-yl)benzoate (CID 5195781) is methyl 2-(16-carbamoyl-12,14-dioxo-1,13-diazatetracyclo[8.6.0.02,7.011,15]hexadeca-2,4,6,8-tetraen-13-yl)benzoate.
What is the SMILES notation for methyl 2-(16-carbamoyl-12,14-dioxo-1,13-diazatetracyclo[8.6.0.02,7.011,15]hexadeca-2,4,6,8-tetraen-13-yl)benzoate?
The canonical SMILES for methyl 2-(16-carbamoyl-12,14-dioxo-1,13-diazatetracyclo[8.6.0.02,7.011,15]hexadeca-2,4,6,8-tetraen-13-yl)benzoate is COC(=O)c1ccccc1N1C(=O)C2C(C1=O)C(C(N)=O)N1c3ccccc3C=CC21.
What is the InChIKey of methyl 2-(16-carbamoyl-12,14-dioxo-1,13-diazatetracyclo[8.6.0.02,7.011,15]hexadeca-2,4,6,8-tetraen-13-yl)benzoate?
The InChIKey is YBESZCAPCMRYAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19N3O5/c1-31-23(30)13-7-3-5-9-15(13)26-21(28)17-16-11-10-12-6-2-4-8-14(12)25(16)19(20(24)27)18(17)22(26)29/h2-11,16-19H,1H3,(H2,24,27).
What are the key properties of methyl 2-(16-carbamoyl-12,14-dioxo-1,13-diazatetracyclo[8.6.0.02,7.011,15]hexadeca-2,4,6,8-tetraen-13-yl)benzoate?
methyl 2-(16-carbamoyl-12,14-dioxo-1,13-diazatetracyclo[8.6.0.02,7.011,15]hexadeca-2,4,6,8-tetraen-13-yl)benzoate has a molecular weight of 417.42 g/mol, XLogP of 1.35, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(16-carbamoyl-12,14-dioxo-1,13-diazatetracyclo[8.6.0.02,7.011,15]hexadeca-2,4,6,8-tetraen-13-yl)benzoate is sourced from PubChem (CID 5195781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).