[10-(dimethylamino)-5-[4-[(4-fluorophenyl)methyl]piperidine-1-carbonyl]-6-methoxy-2,3-dioxo-11-azatricyclo[6.2.1.04,9]undeca-1(10),4(9),5,7-tetraen-11-yl] ethyl carbonate

C29H30FN3O7 — CID 69352387

About [10-(dimethylamino)-5-[4-[(4-fluorophenyl)methyl]piperidine-1-carbonyl]-6-methoxy-2,3-dioxo-11-azatricyclo[6.2.1.04,9]undeca-1(10),4(9),5,7-tetraen-11-yl] ethyl carbonate

[10-(dimethylamino)-5-[4-[(4-fluorophenyl)methyl]piperidine-1-carbonyl]-6-methoxy-2,3-dioxo-11-azatricyclo[6.2.1.04,9]undeca-1(10),4(9),5,7-tetraen-11-yl] ethyl carbonate (PubChem CID 69352387) has the molecular formula C29H30FN3O7 and a molecular weight of 551.57 g/mol. Its IUPAC name is [10-(dimethylamino)-5-[4-[(4-fluorophenyl)methyl]piperidine-1-carbonyl]-6-methoxy-2,3-dioxo-11-azatricyclo[6.2.1.04,9]undeca-1(10),4(9),5,7-tetraen-11-yl] ethyl carbonate.

Molecular Properties

• Compound Name: [10-(dimethylamino)-5-[4-[(4-fluorophenyl)methyl]piperidine-1-carbonyl]-6-methoxy-2,3-dioxo-11-azatricyclo[6.2.1.04,9]undeca-1(10),4(9),5,7-tetraen-11-yl] ethyl carbonate
• PubChem CID: 69352387
• Molecular Formula: C29H30FN3O7
• Molecular Weight: 551.57 g/mol
• Exact Mass: 551.21
• IUPAC Name: [10-(dimethylamino)-5-[4-[(4-fluorophenyl)methyl]piperidine-1-carbonyl]-6-methoxy-2,3-dioxo-11-azatricyclo[6.2.1.04,9]undeca-1(10),4(9),5,7-tetraen-11-yl] ethyl carbonate
• SMILES: CCOC(=O)On1c2c(N(C)C)c3c(c(C(=O)N4CCC(Cc5ccc(F)cc5)CC4)c(OC)cc31)C(=O)C2=O
• InChI: InChI=1S/C29H30FN3O7/c1-5-39-29(37)40-33-19-15-20(38-4)22(23-21(19)24(31(2)3)25(33)27(35)26(23)34)28(36)32-12-10-17(11-13-32)14-16-6-8-18(30)9-7-16/h6-9,15,17H,5,10-14H2,1-4H3
• InChIKey: PKLSAEUPFLFPSS-UHFFFAOYSA-N
• XLogP: 3.91
• TPSA: 107.38 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	551.57
LogP ≤ 5	3.91
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [10-(dimethylamino)-5-[4-[(4-fluorophenyl)methyl]piperidine-1-carbonyl]-6-methoxy-2,3-dioxo-11-azatricyclo[6.2.1.04,9]undeca-1(10),4(9),5,7-tetraen-11-yl] ethyl carbonate?

The IUPAC name of [10-(dimethylamino)-5-[4-[(4-fluorophenyl)methyl]piperidine-1-carbonyl]-6-methoxy-2,3-dioxo-11-azatricyclo[6.2.1.04,9]undeca-1(10),4(9),5,7-tetraen-11-yl] ethyl carbonate (CID 69352387) is [10-(dimethylamino)-5-[4-[(4-fluorophenyl)methyl]piperidine-1-carbonyl]-6-methoxy-2,3-dioxo-11-azatricyclo[6.2.1.04,9]undeca-1(10),4(9),5,7-tetraen-11-yl] ethyl carbonate.

What is the SMILES notation for [10-(dimethylamino)-5-[4-[(4-fluorophenyl)methyl]piperidine-1-carbonyl]-6-methoxy-2,3-dioxo-11-azatricyclo[6.2.1.04,9]undeca-1(10),4(9),5,7-tetraen-11-yl] ethyl carbonate?

The canonical SMILES for [10-(dimethylamino)-5-[4-[(4-fluorophenyl)methyl]piperidine-1-carbonyl]-6-methoxy-2,3-dioxo-11-azatricyclo[6.2.1.04,9]undeca-1(10),4(9),5,7-tetraen-11-yl] ethyl carbonate is CCOC(=O)On1c2c(N(C)C)c3c(c(C(=O)N4CCC(Cc5ccc(F)cc5)CC4)c(OC)cc31)C(=O)C2=O.

What is the InChIKey of [10-(dimethylamino)-5-[4-[(4-fluorophenyl)methyl]piperidine-1-carbonyl]-6-methoxy-2,3-dioxo-11-azatricyclo[6.2.1.04,9]undeca-1(10),4(9),5,7-tetraen-11-yl] ethyl carbonate?

The InChIKey is PKLSAEUPFLFPSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H30FN3O7/c1-5-39-29(37)40-33-19-15-20(38-4)22(23-21(19)24(31(2)3)25(33)27(35)26(23)34)28(36)32-12-10-17(11-13-32)14-16-6-8-18(30)9-7-16/h6-9,15,17H,5,10-14H2,1-4H3.

What are the key properties of [10-(dimethylamino)-5-[4-[(4-fluorophenyl)methyl]piperidine-1-carbonyl]-6-methoxy-2,3-dioxo-11-azatricyclo[6.2.1.04,9]undeca-1(10),4(9),5,7-tetraen-11-yl] ethyl carbonate?

[10-(dimethylamino)-5-[4-[(4-fluorophenyl)methyl]piperidine-1-carbonyl]-6-methoxy-2,3-dioxo-11-azatricyclo[6.2.1.04,9]undeca-1(10),4(9),5,7-tetraen-11-yl] ethyl carbonate has a molecular weight of 551.57 g/mol, XLogP of 3.91, 7 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [10-(dimethylamino)-5-[4-[(4-fluorophenyl)methyl]piperidine-1-carbonyl]-6-methoxy-2,3-dioxo-11-azatricyclo[6.2.1.04,9]undeca-1(10),4(9),5,7-tetraen-11-yl] ethyl carbonate is sourced from PubChem (CID 69352387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).