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

C32H37F2N2O2+ — CID 162612800

IUPAC7-[(1S,2R,16R)-14-(3,3-difluoro-1-hydroxypyrrolidin-1-ium-1-yl)-6-methyl-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadeca-8,10-dien-5-yl]isoquinoline
SMILESCC12CC=C3C=C4CCC([N+]5(O)CCC(F)(F)C5)C[C@]45CC[C@]3(O5)[C@@H]1CCC2c1ccc2ccncc2c1
InChIInChI=1S/C32H37F2N2O2/c1-29-10-8-25-17-24-4-5-26(36(37)15-13-31(33,34)20-36)18-30(24)11-12-32(25,38-30)28(29)7-6-27(29)22-3-2-21-9-14-35-19-23(21)16-22/h2-3,8-9,14,16-17,19,26-28,37H,4-7,10-13,15,18,20H2,1H3/q+1/t26?,27?,28-,29?,30-,32-,36?/m1/s1
InChIKeyQVSCEVWSMXGGBQ-LWBYOFCNSA-N
MW519.66 g/mol
LogP7.09
Rot. Bonds2

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

7-[(1S,2R,16R)-14-(3,3-difluoro-1-hydroxypyrrolidin-1-ium-1-yl)-6-methyl-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadeca-8,10-dien-5-yl]isoquinoline (PubChem CID 162612800) has the molecular formula C32H37F2N2O2+ and a molecular weight of 519.66 g/mol. Its IUPAC name is 7-[(1S,2R,16R)-14-(3,3-difluoro-1-hydroxypyrrolidin-1-ium-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 Name7-[(1S,2R,16R)-14-(3,3-difluoro-1-hydroxypyrrolidin-1-ium-1-yl)-6-methyl-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadeca-8,10-dien-5-yl]isoquinoline
PubChem CID162612800
Molecular FormulaC32H37F2N2O2+
Molecular Weight519.66 g/mol
Exact Mass519.28
IUPAC Name7-[(1S,2R,16R)-14-(3,3-difluoro-1-hydroxypyrrolidin-1-ium-1-yl)-6-methyl-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadeca-8,10-dien-5-yl]isoquinoline
SMILESCC12CC=C3C=C4CCC([N+]5(O)CCC(F)(F)C5)C[C@]45CC[C@]3(O5)[C@@H]1CCC2c1ccc2ccncc2c1
InChIInChI=1S/C32H37F2N2O2/c1-29-10-8-25-17-24-4-5-26(36(37)15-13-31(33,34)20-36)18-30(24)11-12-32(25,38-30)28(29)7-6-27(29)22-3-2-21-9-14-35-19-23(21)16-22/h2-3,8-9,14,16-17,19,26-28,37H,4-7,10-13,15,18,20H2,1H3/q+1/t26?,27?,28-,29?,30-,32-,36?/m1/s1
InChIKeyQVSCEVWSMXGGBQ-LWBYOFCNSA-N
XLogP7.09
TPSA42.35 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500519.66
LogP ≤ 57.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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

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Frequently Asked Questions

What is the IUPAC name of 7-[(1S,2R,16R)-14-(3,3-difluoro-1-hydroxypyrrolidin-1-ium-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-[(1S,2R,16R)-14-(3,3-difluoro-1-hydroxypyrrolidin-1-ium-1-yl)-6-methyl-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadeca-8,10-dien-5-yl]isoquinoline (CID 162612800) is 7-[(1S,2R,16R)-14-(3,3-difluoro-1-hydroxypyrrolidin-1-ium-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-[(1S,2R,16R)-14-(3,3-difluoro-1-hydroxypyrrolidin-1-ium-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-[(1S,2R,16R)-14-(3,3-difluoro-1-hydroxypyrrolidin-1-ium-1-yl)-6-methyl-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadeca-8,10-dien-5-yl]isoquinoline is CC12CC=C3C=C4CCC([N+]5(O)CCC(F)(F)C5)C[C@]45CC[C@]3(O5)[C@@H]1CCC2c1ccc2ccncc2c1.
What is the InChIKey of 7-[(1S,2R,16R)-14-(3,3-difluoro-1-hydroxypyrrolidin-1-ium-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 QVSCEVWSMXGGBQ-LWBYOFCNSA-N. The full InChI is InChI=1S/C32H37F2N2O2/c1-29-10-8-25-17-24-4-5-26(36(37)15-13-31(33,34)20-36)18-30(24)11-12-32(25,38-30)28(29)7-6-27(29)22-3-2-21-9-14-35-19-23(21)16-22/h2-3,8-9,14,16-17,19,26-28,37H,4-7,10-13,15,18,20H2,1H3/q+1/t26?,27?,28-,29?,30-,32-,36?/m1/s1.
What are the key properties of 7-[(1S,2R,16R)-14-(3,3-difluoro-1-hydroxypyrrolidin-1-ium-1-yl)-6-methyl-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadeca-8,10-dien-5-yl]isoquinoline?
7-[(1S,2R,16R)-14-(3,3-difluoro-1-hydroxypyrrolidin-1-ium-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 519.66 g/mol, XLogP of 7.09, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(1S,2R,16R)-14-(3,3-difluoro-1-hydroxypyrrolidin-1-ium-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 162612800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).