(2-amino-2-oxoethyl) [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 carbonate

C23H22F2N4O9 — CID 143931343

About (2-amino-2-oxoethyl) [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 carbonate

(2-amino-2-oxoethyl) [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 carbonate (PubChem CID 143931343) has the molecular formula C23H22F2N4O9 and a molecular weight of 536.44 g/mol. Its IUPAC name is (2-amino-2-oxoethyl) [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 carbonate.

Molecular Properties

• Compound Name: (2-amino-2-oxoethyl) [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 carbonate
• PubChem CID: 143931343
• Molecular Formula: C23H22F2N4O9
• Molecular Weight: 536.44 g/mol
• Exact Mass: 536.14
• IUPAC Name: (2-amino-2-oxoethyl) [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 carbonate
• SMILES: CC1COC2Cn3cc(C(=O)NCc4ccc(F)cc4F)c(=O)c(OCOC(=O)OCC(N)=O)c3C(=O)N12
• InChI: InChI=1S/C23H22F2N4O9/c1-11-8-35-17-7-28-6-14(21(32)27-5-12-2-3-13(24)4-15(12)25)19(31)20(18(28)22(33)29(11)17)37-10-38-23(34)36-9-16(26)30/h2-4,6,11,17H,5,7-10H2,1H3,(H2,26,30)(H,27,32)
• InChIKey: FDULQFYFQPWIFO-UHFFFAOYSA-N
• XLogP: 0.23
• TPSA: 168.49 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	536.44
LogP ≤ 5	0.23
H-Bond Donors ≤ 5	2
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 (2-amino-2-oxoethyl) [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 carbonate?

The IUPAC name of (2-amino-2-oxoethyl) [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 carbonate (CID 143931343) is (2-amino-2-oxoethyl) [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 carbonate.

What is the SMILES notation for (2-amino-2-oxoethyl) [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 carbonate?

The canonical SMILES for (2-amino-2-oxoethyl) [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 carbonate is CC1COC2Cn3cc(C(=O)NCc4ccc(F)cc4F)c(=O)c(OCOC(=O)OCC(N)=O)c3C(=O)N12.

What is the InChIKey of (2-amino-2-oxoethyl) [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 carbonate?

The InChIKey is FDULQFYFQPWIFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22F2N4O9/c1-11-8-35-17-7-28-6-14(21(32)27-5-12-2-3-13(24)4-15(12)25)19(31)20(18(28)22(33)29(11)17)37-10-38-23(34)36-9-16(26)30/h2-4,6,11,17H,5,7-10H2,1H3,(H2,26,30)(H,27,32).

What are the key properties of (2-amino-2-oxoethyl) [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 carbonate?

(2-amino-2-oxoethyl) [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 carbonate has a molecular weight of 536.44 g/mol, XLogP of 0.23, 8 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (2-amino-2-oxoethyl) [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 carbonate is sourced from PubChem (CID 143931343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).