7-[(2R,5S,6R,14S,16R)-14-(3,3-difluoropyrrolidin-1-yl)-6-methyl-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadeca-8,10-dien-5-yl]isoquinoline

C32H36F2N2O — CID 126502162

About 7-[(2R,5S,6R,14S,16R)-14-(3,3-difluoropyrrolidin-1-yl)-6-methyl-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadeca-8,10-dien-5-yl]isoquinoline

7-[(2R,5S,6R,14S,16R)-14-(3,3-difluoropyrrolidin-1-yl)-6-methyl-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadeca-8,10-dien-5-yl]isoquinoline (PubChem CID 126502162) has the molecular formula C32H36F2N2O and a molecular weight of 502.65 g/mol. Its IUPAC name is 7-[(2R,5S,6R,14S,16R)-14-(3,3-difluoropyrrolidin-1-yl)-6-methyl-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadeca-8,10-dien-5-yl]isoquinoline.

Molecular Properties

• Compound Name: 7-[(2R,5S,6R,14S,16R)-14-(3,3-difluoropyrrolidin-1-yl)-6-methyl-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadeca-8,10-dien-5-yl]isoquinoline
• PubChem CID: 126502162
• Molecular Formula: C32H36F2N2O
• Molecular Weight: 502.65 g/mol
• Exact Mass: 502.28
• IUPAC Name: 7-[(2R,5S,6R,14S,16R)-14-(3,3-difluoropyrrolidin-1-yl)-6-methyl-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadeca-8,10-dien-5-yl]isoquinoline
• SMILES: C[C@]12CC=C3C=C4CC[C@H](N5CCC(F)(F)C5)C[C@]45CCC3(O5)[C@@H]1CC[C@@H]2c1ccc2ccncc2c1
• InChI: InChI=1S/C32H36F2N2O/c1-29-10-8-25-17-24-4-5-26(36-15-13-31(33,34)20-36)18-30(24)11-12-32(25,37-30)28(29)7-6-27(29)22-3-2-21-9-14-35-19-23(21)16-22/h2-3,8-9,14,16-17,19,26-28H,4-7,10-13,15,18,20H2,1H3/t26-,27+,28+,29+,30+,32?/m0/s1
• InChIKey: VTKFYXFMOFQONM-FLQIKSFRSA-N
• XLogP: 7.19
• TPSA: 25.36 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 2
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	502.65
LogP ≤ 5	7.19
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of 7-[(2R,5S,6R,14S,16R)-14-(3,3-difluoropyrrolidin-1-yl)-6-methyl-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadeca-8,10-dien-5-yl]isoquinoline?

The IUPAC name of 7-[(2R,5S,6R,14S,16R)-14-(3,3-difluoropyrrolidin-1-yl)-6-methyl-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadeca-8,10-dien-5-yl]isoquinoline (CID 126502162) is 7-[(2R,5S,6R,14S,16R)-14-(3,3-difluoropyrrolidin-1-yl)-6-methyl-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadeca-8,10-dien-5-yl]isoquinoline.

What is the SMILES notation for 7-[(2R,5S,6R,14S,16R)-14-(3,3-difluoropyrrolidin-1-yl)-6-methyl-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadeca-8,10-dien-5-yl]isoquinoline?

The canonical SMILES for 7-[(2R,5S,6R,14S,16R)-14-(3,3-difluoropyrrolidin-1-yl)-6-methyl-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadeca-8,10-dien-5-yl]isoquinoline is C[C@]12CC=C3C=C4CC[C@H](N5CCC(F)(F)C5)C[C@]45CCC3(O5)[C@@H]1CC[C@@H]2c1ccc2ccncc2c1.

What is the InChIKey of 7-[(2R,5S,6R,14S,16R)-14-(3,3-difluoropyrrolidin-1-yl)-6-methyl-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadeca-8,10-dien-5-yl]isoquinoline?

The InChIKey is VTKFYXFMOFQONM-FLQIKSFRSA-N. The full InChI is InChI=1S/C32H36F2N2O/c1-29-10-8-25-17-24-4-5-26(36-15-13-31(33,34)20-36)18-30(24)11-12-32(25,37-30)28(29)7-6-27(29)22-3-2-21-9-14-35-19-23(21)16-22/h2-3,8-9,14,16-17,19,26-28H,4-7,10-13,15,18,20H2,1H3/t26-,27+,28+,29+,30+,32?/m0/s1.

What are the key properties of 7-[(2R,5S,6R,14S,16R)-14-(3,3-difluoropyrrolidin-1-yl)-6-methyl-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadeca-8,10-dien-5-yl]isoquinoline?

7-[(2R,5S,6R,14S,16R)-14-(3,3-difluoropyrrolidin-1-yl)-6-methyl-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadeca-8,10-dien-5-yl]isoquinoline has a molecular weight of 502.65 g/mol, XLogP of 7.19, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 7-[(2R,5S,6R,14S,16R)-14-(3,3-difluoropyrrolidin-1-yl)-6-methyl-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadeca-8,10-dien-5-yl]isoquinoline is sourced from PubChem (CID 126502162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).