[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 pyrrolidine-1-carboxylate

C25H26F2N4O7 — CID 75078869

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 pyrrolidine-1-carboxylate

[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 pyrrolidine-1-carboxylate (PubChem CID 75078869) has the molecular formula C25H26F2N4O7 and a molecular weight of 532.50 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 pyrrolidine-1-carboxylate.

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 pyrrolidine-1-carboxylate
• PubChem CID: 75078869
• Molecular Formula: C25H26F2N4O7
• Molecular Weight: 532.50 g/mol
• Exact Mass: 532.18
• 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 pyrrolidine-1-carboxylate
• SMILES: CC1COC2Cn3cc(C(=O)NCc4ccc(F)cc4F)c(=O)c(OCOC(=O)N4CCCC4)c3C(=O)N12
• InChI: InChI=1S/C25H26F2N4O7/c1-14-12-36-19-11-30-10-17(23(33)28-9-15-4-5-16(26)8-18(15)27)21(32)22(20(30)24(34)31(14)19)37-13-38-25(35)29-6-2-3-7-29/h4-5,8,10,14,19H,2-3,6-7,9,11-13H2,1H3,(H,28,33)
• InChIKey: BPBPWPIILPUJTR-UHFFFAOYSA-N
• XLogP: 1.83
• TPSA: 119.41 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	532.50
LogP ≤ 5	1.83
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

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 [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 pyrrolidine-1-carboxylate?

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 pyrrolidine-1-carboxylate (CID 75078869) 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 pyrrolidine-1-carboxylate.

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 pyrrolidine-1-carboxylate?

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 pyrrolidine-1-carboxylate is CC1COC2Cn3cc(C(=O)NCc4ccc(F)cc4F)c(=O)c(OCOC(=O)N4CCCC4)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 pyrrolidine-1-carboxylate?

The InChIKey is BPBPWPIILPUJTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26F2N4O7/c1-14-12-36-19-11-30-10-17(23(33)28-9-15-4-5-16(26)8-18(15)27)21(32)22(20(30)24(34)31(14)19)37-13-38-25(35)29-6-2-3-7-29/h4-5,8,10,14,19H,2-3,6-7,9,11-13H2,1H3,(H,28,33).

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 pyrrolidine-1-carboxylate?

[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 pyrrolidine-1-carboxylate has a molecular weight of 532.50 g/mol, XLogP of 1.83, 6 rotatable bonds, 1 hydrogen bond donors, and 8 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 pyrrolidine-1-carboxylate is sourced from PubChem (CID 75078869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).