[12-[(2,4-difluorophenyl)methylcarbamoyl]-6-methyl-8,11-dioxo-4-oxa-1,7-diazatricyclo[7.4.0.03,7]trideca-9,12-dien-10-yl]oxymethyl 3-hydroxypropyl carbonate

C24H25F2N3O9 — CID 75057935

About [12-[(2,4-difluorophenyl)methylcarbamoyl]-6-methyl-8,11-dioxo-4-oxa-1,7-diazatricyclo[7.4.0.03,7]trideca-9,12-dien-10-yl]oxymethyl 3-hydroxypropyl carbonate

[12-[(2,4-difluorophenyl)methylcarbamoyl]-6-methyl-8,11-dioxo-4-oxa-1,7-diazatricyclo[7.4.0.03,7]trideca-9,12-dien-10-yl]oxymethyl 3-hydroxypropyl carbonate (PubChem CID 75057935) has the molecular formula C24H25F2N3O9 and a molecular weight of 537.47 g/mol. Its IUPAC name is [12-[(2,4-difluorophenyl)methylcarbamoyl]-6-methyl-8,11-dioxo-4-oxa-1,7-diazatricyclo[7.4.0.03,7]trideca-9,12-dien-10-yl]oxymethyl 3-hydroxypropyl carbonate.

Molecular Properties

• Compound Name: [12-[(2,4-difluorophenyl)methylcarbamoyl]-6-methyl-8,11-dioxo-4-oxa-1,7-diazatricyclo[7.4.0.03,7]trideca-9,12-dien-10-yl]oxymethyl 3-hydroxypropyl carbonate
• PubChem CID: 75057935
• Molecular Formula: C24H25F2N3O9
• Molecular Weight: 537.47 g/mol
• Exact Mass: 537.16
• IUPAC Name: [12-[(2,4-difluorophenyl)methylcarbamoyl]-6-methyl-8,11-dioxo-4-oxa-1,7-diazatricyclo[7.4.0.03,7]trideca-9,12-dien-10-yl]oxymethyl 3-hydroxypropyl carbonate
• SMILES: CC1COC2Cn3cc(C(=O)NCc4ccc(F)cc4F)c(=O)c(OCOC(=O)OCCCO)c3C(=O)N12
• InChI: InChI=1S/C24H25F2N3O9/c1-13-11-36-18-10-28-9-16(22(32)27-8-14-3-4-15(25)7-17(14)26)20(31)21(19(28)23(33)29(13)18)37-12-38-24(34)35-6-2-5-30/h3-4,7,9,13,18,30H,2,5-6,8,10-12H2,1H3,(H,27,32)
• InChIKey: PUOSFQKCRSFDHC-UHFFFAOYSA-N
• XLogP: 1.13
• TPSA: 145.63 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	537.47
LogP ≤ 5	1.13
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [12-[(2,4-difluorophenyl)methylcarbamoyl]-6-methyl-8,11-dioxo-4-oxa-1,7-diazatricyclo[7.4.0.03,7]trideca-9,12-dien-10-yl]oxymethyl 3-hydroxypropyl carbonate?

The IUPAC name of [12-[(2,4-difluorophenyl)methylcarbamoyl]-6-methyl-8,11-dioxo-4-oxa-1,7-diazatricyclo[7.4.0.03,7]trideca-9,12-dien-10-yl]oxymethyl 3-hydroxypropyl carbonate (CID 75057935) is [12-[(2,4-difluorophenyl)methylcarbamoyl]-6-methyl-8,11-dioxo-4-oxa-1,7-diazatricyclo[7.4.0.03,7]trideca-9,12-dien-10-yl]oxymethyl 3-hydroxypropyl carbonate.

What is the SMILES notation for [12-[(2,4-difluorophenyl)methylcarbamoyl]-6-methyl-8,11-dioxo-4-oxa-1,7-diazatricyclo[7.4.0.03,7]trideca-9,12-dien-10-yl]oxymethyl 3-hydroxypropyl carbonate?

The canonical SMILES for [12-[(2,4-difluorophenyl)methylcarbamoyl]-6-methyl-8,11-dioxo-4-oxa-1,7-diazatricyclo[7.4.0.03,7]trideca-9,12-dien-10-yl]oxymethyl 3-hydroxypropyl carbonate is CC1COC2Cn3cc(C(=O)NCc4ccc(F)cc4F)c(=O)c(OCOC(=O)OCCCO)c3C(=O)N12.

What is the InChIKey of [12-[(2,4-difluorophenyl)methylcarbamoyl]-6-methyl-8,11-dioxo-4-oxa-1,7-diazatricyclo[7.4.0.03,7]trideca-9,12-dien-10-yl]oxymethyl 3-hydroxypropyl carbonate?

The InChIKey is PUOSFQKCRSFDHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25F2N3O9/c1-13-11-36-18-10-28-9-16(22(32)27-8-14-3-4-15(25)7-17(14)26)20(31)21(19(28)23(33)29(13)18)37-12-38-24(34)35-6-2-5-30/h3-4,7,9,13,18,30H,2,5-6,8,10-12H2,1H3,(H,27,32).

What are the key properties of [12-[(2,4-difluorophenyl)methylcarbamoyl]-6-methyl-8,11-dioxo-4-oxa-1,7-diazatricyclo[7.4.0.03,7]trideca-9,12-dien-10-yl]oxymethyl 3-hydroxypropyl carbonate?

[12-[(2,4-difluorophenyl)methylcarbamoyl]-6-methyl-8,11-dioxo-4-oxa-1,7-diazatricyclo[7.4.0.03,7]trideca-9,12-dien-10-yl]oxymethyl 3-hydroxypropyl carbonate has a molecular weight of 537.47 g/mol, XLogP of 1.13, 9 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [12-[(2,4-difluorophenyl)methylcarbamoyl]-6-methyl-8,11-dioxo-4-oxa-1,7-diazatricyclo[7.4.0.03,7]trideca-9,12-dien-10-yl]oxymethyl 3-hydroxypropyl carbonate is sourced from PubChem (CID 75057935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).