[4-[(2S)-7-methyl-4,6,17-trioxo-5,7,9-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),3(8),11,13,15-pentaen-2-yl]phenyl] 4-chlorobenzoate

C28H18ClN3O5 — CID 1317829

About [4-[(2S)-7-methyl-4,6,17-trioxo-5,7,9-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),3(8),11,13,15-pentaen-2-yl]phenyl] 4-chlorobenzoate

[4-[(2S)-7-methyl-4,6,17-trioxo-5,7,9-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),3(8),11,13,15-pentaen-2-yl]phenyl] 4-chlorobenzoate (PubChem CID 1317829) has the molecular formula C28H18ClN3O5 and a molecular weight of 511.92 g/mol. Its IUPAC name is [4-[(2S)-7-methyl-4,6,17-trioxo-5,7,9-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),3(8),11,13,15-pentaen-2-yl]phenyl] 4-chlorobenzoate.

Molecular Properties

• Compound Name: [4-[(2S)-7-methyl-4,6,17-trioxo-5,7,9-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),3(8),11,13,15-pentaen-2-yl]phenyl] 4-chlorobenzoate
• PubChem CID: 1317829
• Molecular Formula: C28H18ClN3O5
• Molecular Weight: 511.92 g/mol
• Exact Mass: 511.09
• IUPAC Name: [4-[(2S)-7-methyl-4,6,17-trioxo-5,7,9-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),3(8),11,13,15-pentaen-2-yl]phenyl] 4-chlorobenzoate
• SMILES: Cn1c2c(c(=O)[nH]c1=O)[C@@H](c1ccc(OC(=O)c3ccc(Cl)cc3)cc1)C1=C(N2)c2ccccc2C1=O
• InChI: InChI=1S/C28H18ClN3O5/c1-32-25-22(26(34)31-28(32)36)20(21-23(30-25)18-4-2-3-5-19(18)24(21)33)14-8-12-17(13-9-14)37-27(35)15-6-10-16(29)11-7-15/h2-13,20,30H,1H3,(H,31,34,36)/t20-/m0/s1
• InChIKey: ITSNNBPCBOPCQQ-FQEVSTJZSA-N
• XLogP: 4.11
• TPSA: 110.26 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 3
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	511.92
LogP ≤ 5	4.11
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [4-[(2S)-7-methyl-4,6,17-trioxo-5,7,9-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),3(8),11,13,15-pentaen-2-yl]phenyl] 4-chlorobenzoate?

The IUPAC name of [4-[(2S)-7-methyl-4,6,17-trioxo-5,7,9-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),3(8),11,13,15-pentaen-2-yl]phenyl] 4-chlorobenzoate (CID 1317829) is [4-[(2S)-7-methyl-4,6,17-trioxo-5,7,9-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),3(8),11,13,15-pentaen-2-yl]phenyl] 4-chlorobenzoate.

What is the SMILES notation for [4-[(2S)-7-methyl-4,6,17-trioxo-5,7,9-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),3(8),11,13,15-pentaen-2-yl]phenyl] 4-chlorobenzoate?

The canonical SMILES for [4-[(2S)-7-methyl-4,6,17-trioxo-5,7,9-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),3(8),11,13,15-pentaen-2-yl]phenyl] 4-chlorobenzoate is Cn1c2c(c(=O)[nH]c1=O)[C@@H](c1ccc(OC(=O)c3ccc(Cl)cc3)cc1)C1=C(N2)c2ccccc2C1=O.

What is the InChIKey of [4-[(2S)-7-methyl-4,6,17-trioxo-5,7,9-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),3(8),11,13,15-pentaen-2-yl]phenyl] 4-chlorobenzoate?

The InChIKey is ITSNNBPCBOPCQQ-FQEVSTJZSA-N. The full InChI is InChI=1S/C28H18ClN3O5/c1-32-25-22(26(34)31-28(32)36)20(21-23(30-25)18-4-2-3-5-19(18)24(21)33)14-8-12-17(13-9-14)37-27(35)15-6-10-16(29)11-7-15/h2-13,20,30H,1H3,(H,31,34,36)/t20-/m0/s1.

What are the key properties of [4-[(2S)-7-methyl-4,6,17-trioxo-5,7,9-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),3(8),11,13,15-pentaen-2-yl]phenyl] 4-chlorobenzoate?

[4-[(2S)-7-methyl-4,6,17-trioxo-5,7,9-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),3(8),11,13,15-pentaen-2-yl]phenyl] 4-chlorobenzoate has a molecular weight of 511.92 g/mol, XLogP of 4.11, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[(2S)-7-methyl-4,6,17-trioxo-5,7,9-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),3(8),11,13,15-pentaen-2-yl]phenyl] 4-chlorobenzoate is sourced from PubChem (CID 1317829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).