[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 N-(1-methoxyethyl)carbamate

C24H26F2N4O8 — CID 91409944

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 N-(1-methoxyethyl)carbamate

[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 N-(1-methoxyethyl)carbamate (PubChem CID 91409944) has the molecular formula C24H26F2N4O8 and a molecular weight of 536.49 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 N-(1-methoxyethyl)carbamate.

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 N-(1-methoxyethyl)carbamate
• PubChem CID: 91409944
• Molecular Formula: C24H26F2N4O8
• Molecular Weight: 536.49 g/mol
• Exact Mass: 536.17
• 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 N-(1-methoxyethyl)carbamate
• SMILES: COC(C)NC(=O)OCOc1c2n(cc(C(=O)NCc3ccc(F)cc3F)c1=O)CC1OCC(C)N1C2=O
• InChI: InChI=1S/C24H26F2N4O8/c1-12-10-36-18-9-29-8-16(22(32)27-7-14-4-5-15(25)6-17(14)26)20(31)21(19(29)23(33)30(12)18)37-11-38-24(34)28-13(2)35-3/h4-6,8,12-13,18H,7,9-11H2,1-3H3,(H,27,32)(H,28,34)
• InChIKey: UJTZFZOECNBYCX-UHFFFAOYSA-N
• XLogP: 1.31
• TPSA: 137.43 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	536.49
LogP ≤ 5	1.31
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

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 N-(1-methoxyethyl)carbamate?

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 N-(1-methoxyethyl)carbamate (CID 91409944) 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 N-(1-methoxyethyl)carbamate.

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 N-(1-methoxyethyl)carbamate?

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 N-(1-methoxyethyl)carbamate is COC(C)NC(=O)OCOc1c2n(cc(C(=O)NCc3ccc(F)cc3F)c1=O)CC1OCC(C)N1C2=O.

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 N-(1-methoxyethyl)carbamate?

The InChIKey is UJTZFZOECNBYCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26F2N4O8/c1-12-10-36-18-9-29-8-16(22(32)27-7-14-4-5-15(25)6-17(14)26)20(31)21(19(29)23(33)30(12)18)37-11-38-24(34)28-13(2)35-3/h4-6,8,12-13,18H,7,9-11H2,1-3H3,(H,27,32)(H,28,34).

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 N-(1-methoxyethyl)carbamate?

[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 N-(1-methoxyethyl)carbamate has a molecular weight of 536.49 g/mol, XLogP of 1.31, 8 rotatable bonds, 2 hydrogen bond donors, and 9 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 N-(1-methoxyethyl)carbamate is sourced from PubChem (CID 91409944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).