[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 4-methylpiperazine-1-carboxylate

C26H29F2N5O7 — CID 75092528

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 4-methylpiperazine-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 4-methylpiperazine-1-carboxylate (PubChem CID 75092528) has the molecular formula C26H29F2N5O7 and a molecular weight of 561.54 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 4-methylpiperazine-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 4-methylpiperazine-1-carboxylate
• PubChem CID: 75092528
• Molecular Formula: C26H29F2N5O7
• Molecular Weight: 561.54 g/mol
• Exact Mass: 561.20
• 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 4-methylpiperazine-1-carboxylate
• SMILES: CC1COC2Cn3cc(C(=O)NCc4ccc(F)cc4F)c(=O)c(OCOC(=O)N4CCN(C)CC4)c3C(=O)N12
• InChI: InChI=1S/C26H29F2N5O7/c1-15-13-38-20-12-32-11-18(24(35)29-10-16-3-4-17(27)9-19(16)28)22(34)23(21(32)25(36)33(15)20)39-14-40-26(37)31-7-5-30(2)6-8-31/h3-4,9,11,15,20H,5-8,10,12-14H2,1-2H3,(H,29,35)
• InChIKey: AGDGEPTWGTWFEH-UHFFFAOYSA-N
• XLogP: 0.98
• TPSA: 122.65 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	561.54
LogP ≤ 5	0.98
H-Bond Donors ≤ 5	1
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 4-methylpiperazine-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 4-methylpiperazine-1-carboxylate (CID 75092528) 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 4-methylpiperazine-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 4-methylpiperazine-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 4-methylpiperazine-1-carboxylate is CC1COC2Cn3cc(C(=O)NCc4ccc(F)cc4F)c(=O)c(OCOC(=O)N4CCN(C)CC4)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 4-methylpiperazine-1-carboxylate?

The InChIKey is AGDGEPTWGTWFEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29F2N5O7/c1-15-13-38-20-12-32-11-18(24(35)29-10-16-3-4-17(27)9-19(16)28)22(34)23(21(32)25(36)33(15)20)39-14-40-26(37)31-7-5-30(2)6-8-31/h3-4,9,11,15,20H,5-8,10,12-14H2,1-2H3,(H,29,35).

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 4-methylpiperazine-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 4-methylpiperazine-1-carboxylate has a molecular weight of 561.54 g/mol, XLogP of 0.98, 6 rotatable bonds, 1 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 4-methylpiperazine-1-carboxylate is sourced from PubChem (CID 75092528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).