14-(dimethylamino)-11-fluoro-5-isoquinolin-5-yl-6-methyl-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadeca-4,8-diene-10,12,13-triol

C30H35FN2O4 — CID 123635725

About 14-(dimethylamino)-11-fluoro-5-isoquinolin-5-yl-6-methyl-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadeca-4,8-diene-10,12,13-triol

14-(dimethylamino)-11-fluoro-5-isoquinolin-5-yl-6-methyl-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadeca-4,8-diene-10,12,13-triol (PubChem CID 123635725) has the molecular formula C30H35FN2O4 and a molecular weight of 506.62 g/mol. Its IUPAC name is 14-(dimethylamino)-11-fluoro-5-isoquinolin-5-yl-6-methyl-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadeca-4,8-diene-10,12,13-triol.

Molecular Properties

• Compound Name: 14-(dimethylamino)-11-fluoro-5-isoquinolin-5-yl-6-methyl-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadeca-4,8-diene-10,12,13-triol
• PubChem CID: 123635725
• Molecular Formula: C30H35FN2O4
• Molecular Weight: 506.62 g/mol
• Exact Mass: 506.26
• IUPAC Name: 14-(dimethylamino)-11-fluoro-5-isoquinolin-5-yl-6-methyl-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadeca-4,8-diene-10,12,13-triol
• SMILES: CN(C)C1CC23CCC4(O2)C(=CCC2(C)C(c5cccc6cnccc56)=CCC24)C(O)C3(F)C(O)C1O
• InChI: InChI=1S/C30H35FN2O4/c1-27-11-9-21-25(35)30(31)26(36)24(34)22(33(2)3)15-28(30)12-13-29(21,37-28)23(27)8-7-20(27)19-6-4-5-17-16-32-14-10-18(17)19/h4-7,9-10,14,16,22-26,34-36H,8,11-13,15H2,1-3H3
• InChIKey: ZCMSUHOZJKSJBI-UHFFFAOYSA-N
• XLogP: 3.40
• TPSA: 86.05 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 2
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	506.62
LogP ≤ 5	3.40
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 14-(dimethylamino)-11-fluoro-5-isoquinolin-5-yl-6-methyl-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadeca-4,8-diene-10,12,13-triol?

The IUPAC name of 14-(dimethylamino)-11-fluoro-5-isoquinolin-5-yl-6-methyl-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadeca-4,8-diene-10,12,13-triol (CID 123635725) is 14-(dimethylamino)-11-fluoro-5-isoquinolin-5-yl-6-methyl-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadeca-4,8-diene-10,12,13-triol.

What is the SMILES notation for 14-(dimethylamino)-11-fluoro-5-isoquinolin-5-yl-6-methyl-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadeca-4,8-diene-10,12,13-triol?

The canonical SMILES for 14-(dimethylamino)-11-fluoro-5-isoquinolin-5-yl-6-methyl-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadeca-4,8-diene-10,12,13-triol is CN(C)C1CC23CCC4(O2)C(=CCC2(C)C(c5cccc6cnccc56)=CCC24)C(O)C3(F)C(O)C1O.

What is the InChIKey of 14-(dimethylamino)-11-fluoro-5-isoquinolin-5-yl-6-methyl-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadeca-4,8-diene-10,12,13-triol?

The InChIKey is ZCMSUHOZJKSJBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H35FN2O4/c1-27-11-9-21-25(35)30(31)26(36)24(34)22(33(2)3)15-28(30)12-13-29(21,37-28)23(27)8-7-20(27)19-6-4-5-17-16-32-14-10-18(17)19/h4-7,9-10,14,16,22-26,34-36H,8,11-13,15H2,1-3H3.

What are the key properties of 14-(dimethylamino)-11-fluoro-5-isoquinolin-5-yl-6-methyl-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadeca-4,8-diene-10,12,13-triol?

14-(dimethylamino)-11-fluoro-5-isoquinolin-5-yl-6-methyl-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadeca-4,8-diene-10,12,13-triol has a molecular weight of 506.62 g/mol, XLogP of 3.40, 2 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 14-(dimethylamino)-11-fluoro-5-isoquinolin-5-yl-6-methyl-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadeca-4,8-diene-10,12,13-triol is sourced from PubChem (CID 123635725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).