4-[(1S,6S,12S,13R,14S,16R)-14-(dimethylamino)-11-fluoro-12,13-dihydroxy-6-methyl-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadeca-4,8-dien-5-yl]benzonitrile

C28H33FN2O3 — CID 90340844

IUPAC4-[(1S,6S,12S,13R,14S,16R)-14-(dimethylamino)-11-fluoro-12,13-dihydroxy-6-methyl-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadeca-4,8-dien-5-yl]benzonitrile
SMILESCN(C)[C@H]1C[C@@]23CC[C@@]4(O2)C(=CC[C@]2(C)C(c5ccc(C#N)cc5)=CCC24)CC3(F)[C@@H](O)[C@@H]1O
InChIInChI=1S/C28H33FN2O3/c1-25-11-10-19-14-28(29)24(33)23(32)21(31(2)3)15-26(28)12-13-27(19,34-26)22(25)9-8-20(25)18-6-4-17(16-30)5-7-18/h4-8,10,21-24,32-33H,9,11-15H2,1-3H3/t21-,22?,23+,24-,25+,26+,27+,28?/m0/s1
InChIKeyJAWGYBJOAYCLDI-ZRMFVCGPSA-N
MW464.58 g/mol
LogP3.75
Rot. Bonds2

About 4-[(1S,6S,12S,13R,14S,16R)-14-(dimethylamino)-11-fluoro-12,13-dihydroxy-6-methyl-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadeca-4,8-dien-5-yl]benzonitrile

4-[(1S,6S,12S,13R,14S,16R)-14-(dimethylamino)-11-fluoro-12,13-dihydroxy-6-methyl-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadeca-4,8-dien-5-yl]benzonitrile (PubChem CID 90340844) has the molecular formula C28H33FN2O3 and a molecular weight of 464.58 g/mol. Its IUPAC name is 4-[(1S,6S,12S,13R,14S,16R)-14-(dimethylamino)-11-fluoro-12,13-dihydroxy-6-methyl-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadeca-4,8-dien-5-yl]benzonitrile.

Molecular Properties

Compound Name4-[(1S,6S,12S,13R,14S,16R)-14-(dimethylamino)-11-fluoro-12,13-dihydroxy-6-methyl-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadeca-4,8-dien-5-yl]benzonitrile
PubChem CID90340844
Molecular FormulaC28H33FN2O3
Molecular Weight464.58 g/mol
Exact Mass464.25
IUPAC Name4-[(1S,6S,12S,13R,14S,16R)-14-(dimethylamino)-11-fluoro-12,13-dihydroxy-6-methyl-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadeca-4,8-dien-5-yl]benzonitrile
SMILESCN(C)[C@H]1C[C@@]23CC[C@@]4(O2)C(=CC[C@]2(C)C(c5ccc(C#N)cc5)=CCC24)CC3(F)[C@@H](O)[C@@H]1O
InChIInChI=1S/C28H33FN2O3/c1-25-11-10-19-14-28(29)24(33)23(32)21(31(2)3)15-26(28)12-13-27(19,34-26)22(25)9-8-20(25)18-6-4-17(16-30)5-7-18/h4-8,10,21-24,32-33H,9,11-15H2,1-3H3/t21-,22?,23+,24-,25+,26+,27+,28?/m0/s1
InChIKeyJAWGYBJOAYCLDI-ZRMFVCGPSA-N
XLogP3.75
TPSA76.72 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.58
LogP ≤ 53.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 4-[(1S,6S,12S,13R,14S,16R)-14-(dimethylamino)-11-fluoro-12,13-dihydroxy-6-methyl-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadeca-4,8-dien-5-yl]benzonitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[(1S,6S,12S,13R,14S,16R)-14-(dimethylamino)-11-fluoro-12,13-dihydroxy-6-methyl-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadeca-4,8-dien-5-yl]benzonitrile?
The IUPAC name of 4-[(1S,6S,12S,13R,14S,16R)-14-(dimethylamino)-11-fluoro-12,13-dihydroxy-6-methyl-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadeca-4,8-dien-5-yl]benzonitrile (CID 90340844) is 4-[(1S,6S,12S,13R,14S,16R)-14-(dimethylamino)-11-fluoro-12,13-dihydroxy-6-methyl-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadeca-4,8-dien-5-yl]benzonitrile.
What is the SMILES notation for 4-[(1S,6S,12S,13R,14S,16R)-14-(dimethylamino)-11-fluoro-12,13-dihydroxy-6-methyl-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadeca-4,8-dien-5-yl]benzonitrile?
The canonical SMILES for 4-[(1S,6S,12S,13R,14S,16R)-14-(dimethylamino)-11-fluoro-12,13-dihydroxy-6-methyl-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadeca-4,8-dien-5-yl]benzonitrile is CN(C)[C@H]1C[C@@]23CC[C@@]4(O2)C(=CC[C@]2(C)C(c5ccc(C#N)cc5)=CCC24)CC3(F)[C@@H](O)[C@@H]1O.
What is the InChIKey of 4-[(1S,6S,12S,13R,14S,16R)-14-(dimethylamino)-11-fluoro-12,13-dihydroxy-6-methyl-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadeca-4,8-dien-5-yl]benzonitrile?
The InChIKey is JAWGYBJOAYCLDI-ZRMFVCGPSA-N. The full InChI is InChI=1S/C28H33FN2O3/c1-25-11-10-19-14-28(29)24(33)23(32)21(31(2)3)15-26(28)12-13-27(19,34-26)22(25)9-8-20(25)18-6-4-17(16-30)5-7-18/h4-8,10,21-24,32-33H,9,11-15H2,1-3H3/t21-,22?,23+,24-,25+,26+,27+,28?/m0/s1.
What are the key properties of 4-[(1S,6S,12S,13R,14S,16R)-14-(dimethylamino)-11-fluoro-12,13-dihydroxy-6-methyl-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadeca-4,8-dien-5-yl]benzonitrile?
4-[(1S,6S,12S,13R,14S,16R)-14-(dimethylamino)-11-fluoro-12,13-dihydroxy-6-methyl-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadeca-4,8-dien-5-yl]benzonitrile has a molecular weight of 464.58 g/mol, XLogP of 3.75, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1S,6S,12S,13R,14S,16R)-14-(dimethylamino)-11-fluoro-12,13-dihydroxy-6-methyl-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadeca-4,8-dien-5-yl]benzonitrile is sourced from PubChem (CID 90340844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).