(2S)-4-benzoyl-8,9-dioxo-4,7,12,17-tetrazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),11,13,15-tetraene-15-carboxylic acid

C21H16N4O5 — CID 71104463

IUPAC(2S)-4-benzoyl-8,9-dioxo-4,7,12,17-tetrazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),11,13,15-tetraene-15-carboxylic acid
SMILESO=C1C(=O)N2CCN(C(=O)c3ccccc3)C[C@H]2c2[nH]c3c(C(=O)O)ccnc3c21
InChIInChI=1S/C21H16N4O5/c26-18-14-16(23-15-12(21(29)30)6-7-22-17(14)15)13-10-24(8-9-25(13)20(18)28)19(27)11-4-2-1-3-5-11/h1-7,13,23H,8-10H2,(H,29,30)/t13-/m0/s1
InChIKeyAWMPYWDVKTXVLK-ZDUSSCGKSA-N
MW404.38 g/mol
LogP1.48
Rot. Bonds2

About (2S)-4-benzoyl-8,9-dioxo-4,7,12,17-tetrazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),11,13,15-tetraene-15-carboxylic acid

(2S)-4-benzoyl-8,9-dioxo-4,7,12,17-tetrazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),11,13,15-tetraene-15-carboxylic acid (PubChem CID 71104463) has the molecular formula C21H16N4O5 and a molecular weight of 404.38 g/mol. Its IUPAC name is (2S)-4-benzoyl-8,9-dioxo-4,7,12,17-tetrazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),11,13,15-tetraene-15-carboxylic acid.

Molecular Properties

Compound Name(2S)-4-benzoyl-8,9-dioxo-4,7,12,17-tetrazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),11,13,15-tetraene-15-carboxylic acid
PubChem CID71104463
Molecular FormulaC21H16N4O5
Molecular Weight404.38 g/mol
Exact Mass404.11
IUPAC Name(2S)-4-benzoyl-8,9-dioxo-4,7,12,17-tetrazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),11,13,15-tetraene-15-carboxylic acid
SMILESO=C1C(=O)N2CCN(C(=O)c3ccccc3)C[C@H]2c2[nH]c3c(C(=O)O)ccnc3c21
InChIInChI=1S/C21H16N4O5/c26-18-14-16(23-15-12(21(29)30)6-7-22-17(14)15)13-10-24(8-9-25(13)20(18)28)19(27)11-4-2-1-3-5-11/h1-7,13,23H,8-10H2,(H,29,30)/t13-/m0/s1
InChIKeyAWMPYWDVKTXVLK-ZDUSSCGKSA-N
XLogP1.48
TPSA123.67 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.38
LogP ≤ 51.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (2S)-4-benzoyl-8,9-dioxo-4,7,12,17-tetrazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),11,13,15-tetraene-15-carboxylic acid with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (2S)-4-benzoyl-8,9-dioxo-4,7,12,17-tetrazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),11,13,15-tetraene-15-carboxylic acid?
The IUPAC name of (2S)-4-benzoyl-8,9-dioxo-4,7,12,17-tetrazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),11,13,15-tetraene-15-carboxylic acid (CID 71104463) is (2S)-4-benzoyl-8,9-dioxo-4,7,12,17-tetrazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),11,13,15-tetraene-15-carboxylic acid.
What is the SMILES notation for (2S)-4-benzoyl-8,9-dioxo-4,7,12,17-tetrazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),11,13,15-tetraene-15-carboxylic acid?
The canonical SMILES for (2S)-4-benzoyl-8,9-dioxo-4,7,12,17-tetrazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),11,13,15-tetraene-15-carboxylic acid is O=C1C(=O)N2CCN(C(=O)c3ccccc3)C[C@H]2c2[nH]c3c(C(=O)O)ccnc3c21.
What is the InChIKey of (2S)-4-benzoyl-8,9-dioxo-4,7,12,17-tetrazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),11,13,15-tetraene-15-carboxylic acid?
The InChIKey is AWMPYWDVKTXVLK-ZDUSSCGKSA-N. The full InChI is InChI=1S/C21H16N4O5/c26-18-14-16(23-15-12(21(29)30)6-7-22-17(14)15)13-10-24(8-9-25(13)20(18)28)19(27)11-4-2-1-3-5-11/h1-7,13,23H,8-10H2,(H,29,30)/t13-/m0/s1.
What are the key properties of (2S)-4-benzoyl-8,9-dioxo-4,7,12,17-tetrazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),11,13,15-tetraene-15-carboxylic acid?
(2S)-4-benzoyl-8,9-dioxo-4,7,12,17-tetrazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),11,13,15-tetraene-15-carboxylic acid has a molecular weight of 404.38 g/mol, XLogP of 1.48, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-4-benzoyl-8,9-dioxo-4,7,12,17-tetrazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),11,13,15-tetraene-15-carboxylic acid is sourced from PubChem (CID 71104463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).