(17R)-17-(4-chloro-3-nitrophenyl)-15-methyl-13-(4-nitrophenyl)-1,8,11,13,14-pentazatetracyclo[8.7.0.02,7.012,16]heptadeca-2,4,6,10,12(16),14-hexaen-9-one

C25H16ClN7O5 — CID 2425580

About (17R)-17-(4-chloro-3-nitrophenyl)-15-methyl-13-(4-nitrophenyl)-1,8,11,13,14-pentazatetracyclo[8.7.0.02,7.012,16]heptadeca-2,4,6,10,12(16),14-hexaen-9-one

(17R)-17-(4-chloro-3-nitrophenyl)-15-methyl-13-(4-nitrophenyl)-1,8,11,13,14-pentazatetracyclo[8.7.0.02,7.012,16]heptadeca-2,4,6,10,12(16),14-hexaen-9-one (PubChem CID 2425580) has the molecular formula C25H16ClN7O5 and a molecular weight of 529.90 g/mol. Its IUPAC name is (17R)-17-(4-chloro-3-nitrophenyl)-15-methyl-13-(4-nitrophenyl)-1,8,11,13,14-pentazatetracyclo[8.7.0.02,7.012,16]heptadeca-2,4,6,10,12(16),14-hexaen-9-one.

Molecular Properties

• Compound Name: (17R)-17-(4-chloro-3-nitrophenyl)-15-methyl-13-(4-nitrophenyl)-1,8,11,13,14-pentazatetracyclo[8.7.0.02,7.012,16]heptadeca-2,4,6,10,12(16),14-hexaen-9-one
• PubChem CID: 2425580
• Molecular Formula: C25H16ClN7O5
• Molecular Weight: 529.90 g/mol
• Exact Mass: 529.09
• IUPAC Name: (17R)-17-(4-chloro-3-nitrophenyl)-15-methyl-13-(4-nitrophenyl)-1,8,11,13,14-pentazatetracyclo[8.7.0.02,7.012,16]heptadeca-2,4,6,10,12(16),14-hexaen-9-one
• SMILES: Cc1nn(-c2ccc([N+](=O)[O-])cc2)c2c1[C@@H](c1ccc(Cl)c([N+](=O)[O-])c1)N1C(=N2)C(=O)Nc2ccccc21
• InChI: InChI=1S/C25H16ClN7O5/c1-13-21-22(14-6-11-17(26)20(12-14)33(37)38)30-19-5-3-2-4-18(19)27-25(34)24(30)28-23(21)31(29-13)15-7-9-16(10-8-15)32(35)36/h2-12,22H,1H3,(H,27,34)/t22-/m1/s1
• InChIKey: WOQYPCIIOQJOBV-JOCHJYFZSA-N
• XLogP: 5.24
• TPSA: 148.80 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 4
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	529.90
LogP ≤ 5	5.24
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (17R)-17-(4-chloro-3-nitrophenyl)-15-methyl-13-(4-nitrophenyl)-1,8,11,13,14-pentazatetracyclo[8.7.0.02,7.012,16]heptadeca-2,4,6,10,12(16),14-hexaen-9-one?

The IUPAC name of (17R)-17-(4-chloro-3-nitrophenyl)-15-methyl-13-(4-nitrophenyl)-1,8,11,13,14-pentazatetracyclo[8.7.0.02,7.012,16]heptadeca-2,4,6,10,12(16),14-hexaen-9-one (CID 2425580) is (17R)-17-(4-chloro-3-nitrophenyl)-15-methyl-13-(4-nitrophenyl)-1,8,11,13,14-pentazatetracyclo[8.7.0.02,7.012,16]heptadeca-2,4,6,10,12(16),14-hexaen-9-one.

What is the SMILES notation for (17R)-17-(4-chloro-3-nitrophenyl)-15-methyl-13-(4-nitrophenyl)-1,8,11,13,14-pentazatetracyclo[8.7.0.02,7.012,16]heptadeca-2,4,6,10,12(16),14-hexaen-9-one?

The canonical SMILES for (17R)-17-(4-chloro-3-nitrophenyl)-15-methyl-13-(4-nitrophenyl)-1,8,11,13,14-pentazatetracyclo[8.7.0.02,7.012,16]heptadeca-2,4,6,10,12(16),14-hexaen-9-one is Cc1nn(-c2ccc([N+](=O)[O-])cc2)c2c1[C@@H](c1ccc(Cl)c([N+](=O)[O-])c1)N1C(=N2)C(=O)Nc2ccccc21.

What is the InChIKey of (17R)-17-(4-chloro-3-nitrophenyl)-15-methyl-13-(4-nitrophenyl)-1,8,11,13,14-pentazatetracyclo[8.7.0.02,7.012,16]heptadeca-2,4,6,10,12(16),14-hexaen-9-one?

The InChIKey is WOQYPCIIOQJOBV-JOCHJYFZSA-N. The full InChI is InChI=1S/C25H16ClN7O5/c1-13-21-22(14-6-11-17(26)20(12-14)33(37)38)30-19-5-3-2-4-18(19)27-25(34)24(30)28-23(21)31(29-13)15-7-9-16(10-8-15)32(35)36/h2-12,22H,1H3,(H,27,34)/t22-/m1/s1.

What are the key properties of (17R)-17-(4-chloro-3-nitrophenyl)-15-methyl-13-(4-nitrophenyl)-1,8,11,13,14-pentazatetracyclo[8.7.0.02,7.012,16]heptadeca-2,4,6,10,12(16),14-hexaen-9-one?

(17R)-17-(4-chloro-3-nitrophenyl)-15-methyl-13-(4-nitrophenyl)-1,8,11,13,14-pentazatetracyclo[8.7.0.02,7.012,16]heptadeca-2,4,6,10,12(16),14-hexaen-9-one has a molecular weight of 529.90 g/mol, XLogP of 5.24, 4 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (17R)-17-(4-chloro-3-nitrophenyl)-15-methyl-13-(4-nitrophenyl)-1,8,11,13,14-pentazatetracyclo[8.7.0.02,7.012,16]heptadeca-2,4,6,10,12(16),14-hexaen-9-one is sourced from PubChem (CID 2425580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).