[(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-oxopropyl carbonate

C27H27F2N3O8 — CID 58277232

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-oxopropyl 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-oxopropyl carbonate (PubChem CID 58277232) has the molecular formula C27H27F2N3O8 and a molecular weight of 559.52 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-oxopropyl 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-oxopropyl carbonate
• PubChem CID: 58277232
• Molecular Formula: C27H27F2N3O8
• Molecular Weight: 559.52 g/mol
• Exact Mass: 559.18
• 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-oxopropyl carbonate
• SMILES: CC(=O)COC(=O)OCOc1c2n(cc(C(=O)CCc3ccc(F)cc3F)c1=O)C[C@@H]1N(C[C@H]3CCCN31)C2=O
• InChI: InChI=1S/C27H27F2N3O8/c1-15(33)13-38-27(37)40-14-39-25-23-26(36)32-10-18-3-2-8-31(18)22(32)12-30(23)11-19(24(25)35)21(34)7-5-16-4-6-17(28)9-20(16)29/h4,6,9,11,18,22H,2-3,5,7-8,10,12-14H2,1H3/t18-,22+/m1/s1
• InChIKey: SKVCPQQVVGWQQR-GCJKJVERSA-N
• XLogP: 2.28
• TPSA: 124.45 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	559.52
LogP ≤ 5	2.28
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', '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-oxopropyl 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-oxopropyl carbonate (CID 58277232) 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-oxopropyl 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-oxopropyl 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-oxopropyl carbonate is CC(=O)COC(=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-oxopropyl carbonate?

The InChIKey is SKVCPQQVVGWQQR-GCJKJVERSA-N. The full InChI is InChI=1S/C27H27F2N3O8/c1-15(33)13-38-27(37)40-14-39-25-23-26(36)32-10-18-3-2-8-31(18)22(32)12-30(23)11-19(24(25)35)21(34)7-5-16-4-6-17(28)9-20(16)29/h4,6,9,11,18,22H,2-3,5,7-8,10,12-14H2,1H3/t18-,22+/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-oxopropyl 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-oxopropyl carbonate has a molecular weight of 559.52 g/mol, XLogP of 2.28, 9 rotatable bonds, 0 hydrogen bond donors, and 10 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-oxopropyl carbonate is sourced from PubChem (CID 58277232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).