4-[(2S)-4-benzoyl-8,9-dioxo-4,7,14,17-tetrazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),11(16),12,14-tetraen-15-yl]benzoic acid

C27H20N4O5 — CID 67478561

IUPAC4-[(2S)-4-benzoyl-8,9-dioxo-4,7,14,17-tetrazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),11(16),12,14-tetraen-15-yl]benzoic acid
SMILESO=C(O)c1ccc(-c2nccc3c4c([nH]c23)[C@@H]2CN(C(=O)c3ccccc3)CCN2C(=O)C4=O)cc1
InChIInChI=1S/C27H20N4O5/c32-24-20-18-10-11-28-21(15-6-8-17(9-7-15)27(35)36)22(18)29-23(20)19-14-30(12-13-31(19)26(24)34)25(33)16-4-2-1-3-5-16/h1-11,19,29H,12-14H2,(H,35,36)/t19-/m0/s1
InChIKeyYFEZJYLLUVUDLE-IBGZPJMESA-N
MW480.48 g/mol
LogP3.15
Rot. Bonds3

About 4-[(2S)-4-benzoyl-8,9-dioxo-4,7,14,17-tetrazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),11(16),12,14-tetraen-15-yl]benzoic acid

4-[(2S)-4-benzoyl-8,9-dioxo-4,7,14,17-tetrazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),11(16),12,14-tetraen-15-yl]benzoic acid (PubChem CID 67478561) has the molecular formula C27H20N4O5 and a molecular weight of 480.48 g/mol. Its IUPAC name is 4-[(2S)-4-benzoyl-8,9-dioxo-4,7,14,17-tetrazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),11(16),12,14-tetraen-15-yl]benzoic acid.

Molecular Properties

Compound Name4-[(2S)-4-benzoyl-8,9-dioxo-4,7,14,17-tetrazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),11(16),12,14-tetraen-15-yl]benzoic acid
PubChem CID67478561
Molecular FormulaC27H20N4O5
Molecular Weight480.48 g/mol
Exact Mass480.14
IUPAC Name4-[(2S)-4-benzoyl-8,9-dioxo-4,7,14,17-tetrazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),11(16),12,14-tetraen-15-yl]benzoic acid
SMILESO=C(O)c1ccc(-c2nccc3c4c([nH]c23)[C@@H]2CN(C(=O)c3ccccc3)CCN2C(=O)C4=O)cc1
InChIInChI=1S/C27H20N4O5/c32-24-20-18-10-11-28-21(15-6-8-17(9-7-15)27(35)36)22(18)29-23(20)19-14-30(12-13-31(19)26(24)34)25(33)16-4-2-1-3-5-16/h1-11,19,29H,12-14H2,(H,35,36)/t19-/m0/s1
InChIKeyYFEZJYLLUVUDLE-IBGZPJMESA-N
XLogP3.15
TPSA123.67 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.48
LogP ≤ 53.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 4-[(2S)-4-benzoyl-8,9-dioxo-4,7,14,17-tetrazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),11(16),12,14-tetraen-15-yl]benzoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[(2S)-4-benzoyl-8,9-dioxo-4,7,14,17-tetrazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),11(16),12,14-tetraen-15-yl]benzoic acid?
The IUPAC name of 4-[(2S)-4-benzoyl-8,9-dioxo-4,7,14,17-tetrazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),11(16),12,14-tetraen-15-yl]benzoic acid (CID 67478561) is 4-[(2S)-4-benzoyl-8,9-dioxo-4,7,14,17-tetrazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),11(16),12,14-tetraen-15-yl]benzoic acid.
What is the SMILES notation for 4-[(2S)-4-benzoyl-8,9-dioxo-4,7,14,17-tetrazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),11(16),12,14-tetraen-15-yl]benzoic acid?
The canonical SMILES for 4-[(2S)-4-benzoyl-8,9-dioxo-4,7,14,17-tetrazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),11(16),12,14-tetraen-15-yl]benzoic acid is O=C(O)c1ccc(-c2nccc3c4c([nH]c23)[C@@H]2CN(C(=O)c3ccccc3)CCN2C(=O)C4=O)cc1.
What is the InChIKey of 4-[(2S)-4-benzoyl-8,9-dioxo-4,7,14,17-tetrazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),11(16),12,14-tetraen-15-yl]benzoic acid?
The InChIKey is YFEZJYLLUVUDLE-IBGZPJMESA-N. The full InChI is InChI=1S/C27H20N4O5/c32-24-20-18-10-11-28-21(15-6-8-17(9-7-15)27(35)36)22(18)29-23(20)19-14-30(12-13-31(19)26(24)34)25(33)16-4-2-1-3-5-16/h1-11,19,29H,12-14H2,(H,35,36)/t19-/m0/s1.
What are the key properties of 4-[(2S)-4-benzoyl-8,9-dioxo-4,7,14,17-tetrazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),11(16),12,14-tetraen-15-yl]benzoic acid?
4-[(2S)-4-benzoyl-8,9-dioxo-4,7,14,17-tetrazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),11(16),12,14-tetraen-15-yl]benzoic acid has a molecular weight of 480.48 g/mol, XLogP of 3.15, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2S)-4-benzoyl-8,9-dioxo-4,7,14,17-tetrazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),11(16),12,14-tetraen-15-yl]benzoic acid is sourced from PubChem (CID 67478561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).