[(10S,15R)-6-[3-(2,4-difluorophenyl)propanoyl]-2,5-dioxo-1,8,11-triazatetracyclo[8.6.0.03,8.011,15]hexadeca-3,6-dien-4-yl]oxymethyl (2-methyl-4-nitrophenyl) carbonate

C31H28F2N4O9 — CID 58277224

About [(10S,15R)-6-[3-(2,4-difluorophenyl)propanoyl]-2,5-dioxo-1,8,11-triazatetracyclo[8.6.0.03,8.011,15]hexadeca-3,6-dien-4-yl]oxymethyl (2-methyl-4-nitrophenyl) carbonate

[(10S,15R)-6-[3-(2,4-difluorophenyl)propanoyl]-2,5-dioxo-1,8,11-triazatetracyclo[8.6.0.03,8.011,15]hexadeca-3,6-dien-4-yl]oxymethyl (2-methyl-4-nitrophenyl) carbonate (PubChem CID 58277224) has the molecular formula C31H28F2N4O9 and a molecular weight of 638.58 g/mol. Its IUPAC name is [(10S,15R)-6-[3-(2,4-difluorophenyl)propanoyl]-2,5-dioxo-1,8,11-triazatetracyclo[8.6.0.03,8.011,15]hexadeca-3,6-dien-4-yl]oxymethyl (2-methyl-4-nitrophenyl) carbonate.

Molecular Properties

• Compound Name: [(10S,15R)-6-[3-(2,4-difluorophenyl)propanoyl]-2,5-dioxo-1,8,11-triazatetracyclo[8.6.0.03,8.011,15]hexadeca-3,6-dien-4-yl]oxymethyl (2-methyl-4-nitrophenyl) carbonate
• PubChem CID: 58277224
• Molecular Formula: C31H28F2N4O9
• Molecular Weight: 638.58 g/mol
• Exact Mass: 638.18
• IUPAC Name: [(10S,15R)-6-[3-(2,4-difluorophenyl)propanoyl]-2,5-dioxo-1,8,11-triazatetracyclo[8.6.0.03,8.011,15]hexadeca-3,6-dien-4-yl]oxymethyl (2-methyl-4-nitrophenyl) carbonate
• SMILES: Cc1cc([N+](=O)[O-])ccc1OC(=O)OCOc1c2n(cc(C(=O)CCc3ccc(F)cc3F)c1=O)C[C@@H]1N(C[C@H]3CCCN31)C2=O
• InChI: InChI=1S/C31H28F2N4O9/c1-17-11-20(37(42)43)7-9-25(17)46-31(41)45-16-44-29-27-30(40)36-13-21-3-2-10-35(21)26(36)15-34(27)14-22(28(29)39)24(38)8-5-18-4-6-19(32)12-23(18)33/h4,6-7,9,11-12,14,21,26H,2-3,5,8,10,13,15-16H2,1H3/t21-,26+/m1/s1
• InChIKey: SAPUMQKJKWMXOD-RLWLMLJZSA-N
• XLogP: 3.97
• TPSA: 150.52 Ų
• H-Bond Acceptors: 11
• Rotatable Bonds: 9
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	638.58
LogP ≤ 5	3.97
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(10S,15R)-6-[3-(2,4-difluorophenyl)propanoyl]-2,5-dioxo-1,8,11-triazatetracyclo[8.6.0.03,8.011,15]hexadeca-3,6-dien-4-yl]oxymethyl (2-methyl-4-nitrophenyl) carbonate?

The IUPAC name of [(10S,15R)-6-[3-(2,4-difluorophenyl)propanoyl]-2,5-dioxo-1,8,11-triazatetracyclo[8.6.0.03,8.011,15]hexadeca-3,6-dien-4-yl]oxymethyl (2-methyl-4-nitrophenyl) carbonate (CID 58277224) is [(10S,15R)-6-[3-(2,4-difluorophenyl)propanoyl]-2,5-dioxo-1,8,11-triazatetracyclo[8.6.0.03,8.011,15]hexadeca-3,6-dien-4-yl]oxymethyl (2-methyl-4-nitrophenyl) carbonate.

What is the SMILES notation for [(10S,15R)-6-[3-(2,4-difluorophenyl)propanoyl]-2,5-dioxo-1,8,11-triazatetracyclo[8.6.0.03,8.011,15]hexadeca-3,6-dien-4-yl]oxymethyl (2-methyl-4-nitrophenyl) carbonate?

The canonical SMILES for [(10S,15R)-6-[3-(2,4-difluorophenyl)propanoyl]-2,5-dioxo-1,8,11-triazatetracyclo[8.6.0.03,8.011,15]hexadeca-3,6-dien-4-yl]oxymethyl (2-methyl-4-nitrophenyl) carbonate is Cc1cc([N+](=O)[O-])ccc1OC(=O)OCOc1c2n(cc(C(=O)CCc3ccc(F)cc3F)c1=O)C[C@@H]1N(C[C@H]3CCCN31)C2=O.

What is the InChIKey of [(10S,15R)-6-[3-(2,4-difluorophenyl)propanoyl]-2,5-dioxo-1,8,11-triazatetracyclo[8.6.0.03,8.011,15]hexadeca-3,6-dien-4-yl]oxymethyl (2-methyl-4-nitrophenyl) carbonate?

The InChIKey is SAPUMQKJKWMXOD-RLWLMLJZSA-N. The full InChI is InChI=1S/C31H28F2N4O9/c1-17-11-20(37(42)43)7-9-25(17)46-31(41)45-16-44-29-27-30(40)36-13-21-3-2-10-35(21)26(36)15-34(27)14-22(28(29)39)24(38)8-5-18-4-6-19(32)12-23(18)33/h4,6-7,9,11-12,14,21,26H,2-3,5,8,10,13,15-16H2,1H3/t21-,26+/m1/s1.

What are the key properties of [(10S,15R)-6-[3-(2,4-difluorophenyl)propanoyl]-2,5-dioxo-1,8,11-triazatetracyclo[8.6.0.03,8.011,15]hexadeca-3,6-dien-4-yl]oxymethyl (2-methyl-4-nitrophenyl) carbonate?

[(10S,15R)-6-[3-(2,4-difluorophenyl)propanoyl]-2,5-dioxo-1,8,11-triazatetracyclo[8.6.0.03,8.011,15]hexadeca-3,6-dien-4-yl]oxymethyl (2-methyl-4-nitrophenyl) carbonate has a molecular weight of 638.58 g/mol, XLogP of 3.97, 9 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for [(10S,15R)-6-[3-(2,4-difluorophenyl)propanoyl]-2,5-dioxo-1,8,11-triazatetracyclo[8.6.0.03,8.011,15]hexadeca-3,6-dien-4-yl]oxymethyl (2-methyl-4-nitrophenyl) carbonate is sourced from PubChem (CID 58277224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).