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

C33H39FN2O — CID 163518946

IUPAC7-[(1S,2R,16R)-14-[(3-fluoropyrrolidin-1-yl)methyl]-6-methyl-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadeca-8,10-dien-5-yl]isoquinoline
SMILESCC12CC=C3C=C4CCC(CN5CCC(F)C5)C[C@]45CC[C@]3(O5)[C@@H]1CCC2c1ccc2ccncc2c1
InChIInChI=1S/C33H39FN2O/c1-31-11-8-27-17-26-5-2-22(20-36-15-10-28(34)21-36)18-32(26)12-13-33(27,37-32)30(31)7-6-29(31)24-4-3-23-9-14-35-19-25(23)16-24/h3-4,8-9,14,16-17,19,22,28-30H,2,5-7,10-13,15,18,20-21H2,1H3/t22?,28?,29?,30-,31?,32-,33-/m1/s1
InChIKeyDJCVZDQGRCXOGF-NZPDNGLLSA-N
MW498.69 g/mol
LogP7.14
Rot. Bonds3

About 7-[(1S,2R,16R)-14-[(3-fluoropyrrolidin-1-yl)methyl]-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-fluoropyrrolidin-1-yl)methyl]-6-methyl-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadeca-8,10-dien-5-yl]isoquinoline (PubChem CID 163518946) has the molecular formula C33H39FN2O and a molecular weight of 498.69 g/mol. Its IUPAC name is 7-[(1S,2R,16R)-14-[(3-fluoropyrrolidin-1-yl)methyl]-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-fluoropyrrolidin-1-yl)methyl]-6-methyl-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadeca-8,10-dien-5-yl]isoquinoline
PubChem CID163518946
Molecular FormulaC33H39FN2O
Molecular Weight498.69 g/mol
Exact Mass498.30
IUPAC Name7-[(1S,2R,16R)-14-[(3-fluoropyrrolidin-1-yl)methyl]-6-methyl-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadeca-8,10-dien-5-yl]isoquinoline
SMILESCC12CC=C3C=C4CCC(CN5CCC(F)C5)C[C@]45CC[C@]3(O5)[C@@H]1CCC2c1ccc2ccncc2c1
InChIInChI=1S/C33H39FN2O/c1-31-11-8-27-17-26-5-2-22(20-36-15-10-28(34)21-36)18-32(26)12-13-33(27,37-32)30(31)7-6-29(31)24-4-3-23-9-14-35-19-25(23)16-24/h3-4,8-9,14,16-17,19,22,28-30H,2,5-7,10-13,15,18,20-21H2,1H3/t22?,28?,29?,30-,31?,32-,33-/m1/s1
InChIKeyDJCVZDQGRCXOGF-NZPDNGLLSA-N
XLogP7.14
TPSA25.36 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500498.69
LogP ≤ 57.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 7-[(1S,2R,16R)-14-[(3-fluoropyrrolidin-1-yl)methyl]-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-fluoropyrrolidin-1-yl)methyl]-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-fluoropyrrolidin-1-yl)methyl]-6-methyl-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadeca-8,10-dien-5-yl]isoquinoline (CID 163518946) is 7-[(1S,2R,16R)-14-[(3-fluoropyrrolidin-1-yl)methyl]-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-fluoropyrrolidin-1-yl)methyl]-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-fluoropyrrolidin-1-yl)methyl]-6-methyl-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadeca-8,10-dien-5-yl]isoquinoline is CC12CC=C3C=C4CCC(CN5CCC(F)C5)C[C@]45CC[C@]3(O5)[C@@H]1CCC2c1ccc2ccncc2c1.
What is the InChIKey of 7-[(1S,2R,16R)-14-[(3-fluoropyrrolidin-1-yl)methyl]-6-methyl-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadeca-8,10-dien-5-yl]isoquinoline?
The InChIKey is DJCVZDQGRCXOGF-NZPDNGLLSA-N. The full InChI is InChI=1S/C33H39FN2O/c1-31-11-8-27-17-26-5-2-22(20-36-15-10-28(34)21-36)18-32(26)12-13-33(27,37-32)30(31)7-6-29(31)24-4-3-23-9-14-35-19-25(23)16-24/h3-4,8-9,14,16-17,19,22,28-30H,2,5-7,10-13,15,18,20-21H2,1H3/t22?,28?,29?,30-,31?,32-,33-/m1/s1.
What are the key properties of 7-[(1S,2R,16R)-14-[(3-fluoropyrrolidin-1-yl)methyl]-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-fluoropyrrolidin-1-yl)methyl]-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 498.69 g/mol, XLogP of 7.14, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(1S,2R,16R)-14-[(3-fluoropyrrolidin-1-yl)methyl]-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 163518946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).