1-[1-[(11R)-7-chloro-6-(2-fluorophenyl)-2-oxo-13-prop-2-enoyl-9-oxa-1,5,13-triazatricyclo[9.4.0.03,8]pentadeca-3(8),4,6-trien-4-yl]-5,5-dimethylpyrrolidin-3-yl]pyrrolidine-3-carbonitrile

C31H34ClFN6O3 — CID 166870074

About 1-[1-[(11R)-7-chloro-6-(2-fluorophenyl)-2-oxo-13-prop-2-enoyl-9-oxa-1,5,13-triazatricyclo[9.4.0.03,8]pentadeca-3(8),4,6-trien-4-yl]-5,5-dimethylpyrrolidin-3-yl]pyrrolidine-3-carbonitrile

1-[1-[(11R)-7-chloro-6-(2-fluorophenyl)-2-oxo-13-prop-2-enoyl-9-oxa-1,5,13-triazatricyclo[9.4.0.03,8]pentadeca-3(8),4,6-trien-4-yl]-5,5-dimethylpyrrolidin-3-yl]pyrrolidine-3-carbonitrile (PubChem CID 166870074) has the molecular formula C31H34ClFN6O3 and a molecular weight of 593.10 g/mol. Its IUPAC name is 1-[1-[(11R)-7-chloro-6-(2-fluorophenyl)-2-oxo-13-prop-2-enoyl-9-oxa-1,5,13-triazatricyclo[9.4.0.03,8]pentadeca-3(8),4,6-trien-4-yl]-5,5-dimethylpyrrolidin-3-yl]pyrrolidine-3-carbonitrile.

Molecular Properties

• Compound Name: 1-[1-[(11R)-7-chloro-6-(2-fluorophenyl)-2-oxo-13-prop-2-enoyl-9-oxa-1,5,13-triazatricyclo[9.4.0.03,8]pentadeca-3(8),4,6-trien-4-yl]-5,5-dimethylpyrrolidin-3-yl]pyrrolidine-3-carbonitrile
• PubChem CID: 166870074
• Molecular Formula: C31H34ClFN6O3
• Molecular Weight: 593.10 g/mol
• Exact Mass: 592.24
• IUPAC Name: 1-[1-[(11R)-7-chloro-6-(2-fluorophenyl)-2-oxo-13-prop-2-enoyl-9-oxa-1,5,13-triazatricyclo[9.4.0.03,8]pentadeca-3(8),4,6-trien-4-yl]-5,5-dimethylpyrrolidin-3-yl]pyrrolidine-3-carbonitrile
• SMILES: C=CC(=O)N1CCN2C(=O)c3c(N4CC(N5CCC(C#N)C5)CC4(C)C)nc(-c4ccccc4F)c(Cl)c3OC[C@H]2C1
• InChI: InChI=1S/C31H34ClFN6O3/c1-4-24(40)37-11-12-38-21(16-37)18-42-28-25(30(38)41)29(35-27(26(28)32)22-7-5-6-8-23(22)33)39-17-20(13-31(39,2)3)36-10-9-19(14-34)15-36/h4-8,19-21H,1,9-13,15-18H2,2-3H3/t19?,20?,21-/m1/s1
• InChIKey: NDJRJDOLJANZKY-XVAXZDLZSA-N
• XLogP: 3.98
• TPSA: 93.01 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	593.10
LogP ≤ 5	3.98
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[1-[(11R)-7-chloro-6-(2-fluorophenyl)-2-oxo-13-prop-2-enoyl-9-oxa-1,5,13-triazatricyclo[9.4.0.03,8]pentadeca-3(8),4,6-trien-4-yl]-5,5-dimethylpyrrolidin-3-yl]pyrrolidine-3-carbonitrile?

The IUPAC name of 1-[1-[(11R)-7-chloro-6-(2-fluorophenyl)-2-oxo-13-prop-2-enoyl-9-oxa-1,5,13-triazatricyclo[9.4.0.03,8]pentadeca-3(8),4,6-trien-4-yl]-5,5-dimethylpyrrolidin-3-yl]pyrrolidine-3-carbonitrile (CID 166870074) is 1-[1-[(11R)-7-chloro-6-(2-fluorophenyl)-2-oxo-13-prop-2-enoyl-9-oxa-1,5,13-triazatricyclo[9.4.0.03,8]pentadeca-3(8),4,6-trien-4-yl]-5,5-dimethylpyrrolidin-3-yl]pyrrolidine-3-carbonitrile.

What is the SMILES notation for 1-[1-[(11R)-7-chloro-6-(2-fluorophenyl)-2-oxo-13-prop-2-enoyl-9-oxa-1,5,13-triazatricyclo[9.4.0.03,8]pentadeca-3(8),4,6-trien-4-yl]-5,5-dimethylpyrrolidin-3-yl]pyrrolidine-3-carbonitrile?

The canonical SMILES for 1-[1-[(11R)-7-chloro-6-(2-fluorophenyl)-2-oxo-13-prop-2-enoyl-9-oxa-1,5,13-triazatricyclo[9.4.0.03,8]pentadeca-3(8),4,6-trien-4-yl]-5,5-dimethylpyrrolidin-3-yl]pyrrolidine-3-carbonitrile is C=CC(=O)N1CCN2C(=O)c3c(N4CC(N5CCC(C#N)C5)CC4(C)C)nc(-c4ccccc4F)c(Cl)c3OC[C@H]2C1.

What is the InChIKey of 1-[1-[(11R)-7-chloro-6-(2-fluorophenyl)-2-oxo-13-prop-2-enoyl-9-oxa-1,5,13-triazatricyclo[9.4.0.03,8]pentadeca-3(8),4,6-trien-4-yl]-5,5-dimethylpyrrolidin-3-yl]pyrrolidine-3-carbonitrile?

The InChIKey is NDJRJDOLJANZKY-XVAXZDLZSA-N. The full InChI is InChI=1S/C31H34ClFN6O3/c1-4-24(40)37-11-12-38-21(16-37)18-42-28-25(30(38)41)29(35-27(26(28)32)22-7-5-6-8-23(22)33)39-17-20(13-31(39,2)3)36-10-9-19(14-34)15-36/h4-8,19-21H,1,9-13,15-18H2,2-3H3/t19?,20?,21-/m1/s1.

What are the key properties of 1-[1-[(11R)-7-chloro-6-(2-fluorophenyl)-2-oxo-13-prop-2-enoyl-9-oxa-1,5,13-triazatricyclo[9.4.0.03,8]pentadeca-3(8),4,6-trien-4-yl]-5,5-dimethylpyrrolidin-3-yl]pyrrolidine-3-carbonitrile?

1-[1-[(11R)-7-chloro-6-(2-fluorophenyl)-2-oxo-13-prop-2-enoyl-9-oxa-1,5,13-triazatricyclo[9.4.0.03,8]pentadeca-3(8),4,6-trien-4-yl]-5,5-dimethylpyrrolidin-3-yl]pyrrolidine-3-carbonitrile has a molecular weight of 593.10 g/mol, XLogP of 3.98, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[1-[(11R)-7-chloro-6-(2-fluorophenyl)-2-oxo-13-prop-2-enoyl-9-oxa-1,5,13-triazatricyclo[9.4.0.03,8]pentadeca-3(8),4,6-trien-4-yl]-5,5-dimethylpyrrolidin-3-yl]pyrrolidine-3-carbonitrile is sourced from PubChem (CID 166870074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).