(2S)-4-benzoyl-13-chloro-8,9-dioxo-4,7,12,17-tetrazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),11(16),12,14-tetraene-15-carboxylic acid

C21H15ClN4O5 — CID 89279239

IUPAC(2S)-4-benzoyl-13-chloro-8,9-dioxo-4,7,12,17-tetrazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),11(16),12,14-tetraene-15-carboxylic acid
SMILESO=C1C(=O)N2CCN(C(=O)c3ccccc3)C[C@H]2c2[nH]c3c(C(=O)O)cc(Cl)nc3c21
InChIInChI=1S/C21H15ClN4O5/c22-13-8-11(21(30)31)15-17(23-13)14-16(24-15)12-9-25(6-7-26(12)20(29)18(14)27)19(28)10-4-2-1-3-5-10/h1-5,8,12,24H,6-7,9H2,(H,30,31)/t12-/m0/s1
InChIKeyOMBCFWJLDBULOO-LBPRGKRZSA-N
MW438.83 g/mol
LogP2.14
Rot. Bonds2

About (2S)-4-benzoyl-13-chloro-8,9-dioxo-4,7,12,17-tetrazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),11(16),12,14-tetraene-15-carboxylic acid

(2S)-4-benzoyl-13-chloro-8,9-dioxo-4,7,12,17-tetrazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),11(16),12,14-tetraene-15-carboxylic acid (PubChem CID 89279239) has the molecular formula C21H15ClN4O5 and a molecular weight of 438.83 g/mol. Its IUPAC name is (2S)-4-benzoyl-13-chloro-8,9-dioxo-4,7,12,17-tetrazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),11(16),12,14-tetraene-15-carboxylic acid.

Molecular Properties

Compound Name(2S)-4-benzoyl-13-chloro-8,9-dioxo-4,7,12,17-tetrazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),11(16),12,14-tetraene-15-carboxylic acid
PubChem CID89279239
Molecular FormulaC21H15ClN4O5
Molecular Weight438.83 g/mol
Exact Mass438.07
IUPAC Name(2S)-4-benzoyl-13-chloro-8,9-dioxo-4,7,12,17-tetrazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),11(16),12,14-tetraene-15-carboxylic acid
SMILESO=C1C(=O)N2CCN(C(=O)c3ccccc3)C[C@H]2c2[nH]c3c(C(=O)O)cc(Cl)nc3c21
InChIInChI=1S/C21H15ClN4O5/c22-13-8-11(21(30)31)15-17(23-13)14-16(24-15)12-9-25(6-7-26(12)20(29)18(14)27)19(28)10-4-2-1-3-5-10/h1-5,8,12,24H,6-7,9H2,(H,30,31)/t12-/m0/s1
InChIKeyOMBCFWJLDBULOO-LBPRGKRZSA-N
XLogP2.14
TPSA123.67 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.83
LogP ≤ 52.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2S)-4-benzoyl-13-chloro-8,9-dioxo-4,7,12,17-tetrazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),11(16),12,14-tetraene-15-carboxylic acid?
The IUPAC name of (2S)-4-benzoyl-13-chloro-8,9-dioxo-4,7,12,17-tetrazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),11(16),12,14-tetraene-15-carboxylic acid (CID 89279239) is (2S)-4-benzoyl-13-chloro-8,9-dioxo-4,7,12,17-tetrazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),11(16),12,14-tetraene-15-carboxylic acid.
What is the SMILES notation for (2S)-4-benzoyl-13-chloro-8,9-dioxo-4,7,12,17-tetrazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),11(16),12,14-tetraene-15-carboxylic acid?
The canonical SMILES for (2S)-4-benzoyl-13-chloro-8,9-dioxo-4,7,12,17-tetrazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),11(16),12,14-tetraene-15-carboxylic acid is O=C1C(=O)N2CCN(C(=O)c3ccccc3)C[C@H]2c2[nH]c3c(C(=O)O)cc(Cl)nc3c21.
What is the InChIKey of (2S)-4-benzoyl-13-chloro-8,9-dioxo-4,7,12,17-tetrazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),11(16),12,14-tetraene-15-carboxylic acid?
The InChIKey is OMBCFWJLDBULOO-LBPRGKRZSA-N. The full InChI is InChI=1S/C21H15ClN4O5/c22-13-8-11(21(30)31)15-17(23-13)14-16(24-15)12-9-25(6-7-26(12)20(29)18(14)27)19(28)10-4-2-1-3-5-10/h1-5,8,12,24H,6-7,9H2,(H,30,31)/t12-/m0/s1.
What are the key properties of (2S)-4-benzoyl-13-chloro-8,9-dioxo-4,7,12,17-tetrazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),11(16),12,14-tetraene-15-carboxylic acid?
(2S)-4-benzoyl-13-chloro-8,9-dioxo-4,7,12,17-tetrazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),11(16),12,14-tetraene-15-carboxylic acid has a molecular weight of 438.83 g/mol, XLogP of 2.14, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-4-benzoyl-13-chloro-8,9-dioxo-4,7,12,17-tetrazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),11(16),12,14-tetraene-15-carboxylic acid is sourced from PubChem (CID 89279239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).