(17S)-17-[4-(difluoromethoxy)phenyl]-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

C26H18F2N6O4 — CID 2425597

About (17S)-17-[4-(difluoromethoxy)phenyl]-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

(17S)-17-[4-(difluoromethoxy)phenyl]-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 2425597) has the molecular formula C26H18F2N6O4 and a molecular weight of 516.46 g/mol. Its IUPAC name is (17S)-17-[4-(difluoromethoxy)phenyl]-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: (17S)-17-[4-(difluoromethoxy)phenyl]-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: 2425597
• Molecular Formula: C26H18F2N6O4
• Molecular Weight: 516.46 g/mol
• Exact Mass: 516.14
• IUPAC Name: (17S)-17-[4-(difluoromethoxy)phenyl]-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(OC(F)F)cc1)N1C(=N2)C(=O)Nc2ccccc21
• InChI: InChI=1S/C26H18F2N6O4/c1-14-21-22(15-6-12-18(13-7-15)38-26(27)28)32-20-5-3-2-4-19(20)29-25(35)24(32)30-23(21)33(31-14)16-8-10-17(11-9-16)34(36)37/h2-13,22,26H,1H3,(H,29,35)/t22-/m0/s1
• InChIKey: IAAAUSNGMMMLMM-QFIPXVFZSA-N
• XLogP: 5.28
• TPSA: 114.89 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	516.46
LogP ≤ 5	5.28
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

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 (17S)-17-[4-(difluoromethoxy)phenyl]-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 (17S)-17-[4-(difluoromethoxy)phenyl]-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 2425597) is (17S)-17-[4-(difluoromethoxy)phenyl]-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 (17S)-17-[4-(difluoromethoxy)phenyl]-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 (17S)-17-[4-(difluoromethoxy)phenyl]-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(OC(F)F)cc1)N1C(=N2)C(=O)Nc2ccccc21.

What is the InChIKey of (17S)-17-[4-(difluoromethoxy)phenyl]-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 IAAAUSNGMMMLMM-QFIPXVFZSA-N. The full InChI is InChI=1S/C26H18F2N6O4/c1-14-21-22(15-6-12-18(13-7-15)38-26(27)28)32-20-5-3-2-4-19(20)29-25(35)24(32)30-23(21)33(31-14)16-8-10-17(11-9-16)34(36)37/h2-13,22,26H,1H3,(H,29,35)/t22-/m0/s1.

What are the key properties of (17S)-17-[4-(difluoromethoxy)phenyl]-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?

(17S)-17-[4-(difluoromethoxy)phenyl]-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 516.46 g/mol, XLogP of 5.28, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (17S)-17-[4-(difluoromethoxy)phenyl]-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 2425597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).