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

C30H35FN2O4 — CID 123284378

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

14-(dimethylamino)-11-fluoro-6-methyl-5-quinolin-6-yl-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadeca-4,8-diene-10,12,13-triol (PubChem CID 123284378) has the molecular formula C30H35FN2O4 and a molecular weight of 506.62 g/mol. Its IUPAC name is 14-(dimethylamino)-11-fluoro-6-methyl-5-quinolin-6-yl-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-6-methyl-5-quinolin-6-yl-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadeca-4,8-diene-10,12,13-triol
• PubChem CID: 123284378
• Molecular Formula: C30H35FN2O4
• Molecular Weight: 506.62 g/mol
• Exact Mass: 506.26
• IUPAC Name: 14-(dimethylamino)-11-fluoro-6-methyl-5-quinolin-6-yl-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(c5ccc6ncccc6c5)=CCC24)C(O)C3(F)C(O)C1O
• InChI: InChI=1S/C30H35FN2O4/c1-27-11-10-20-25(35)30(31)26(36)24(34)22(33(2)3)16-28(30)12-13-29(20,37-28)23(27)9-7-19(27)17-6-8-21-18(15-17)5-4-14-32-21/h4-8,10,14-15,22-26,34-36H,9,11-13,16H2,1-3H3
• InChIKey: AJTLAIXSRQQEIU-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-6-methyl-5-quinolin-6-yl-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-6-methyl-5-quinolin-6-yl-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadeca-4,8-diene-10,12,13-triol (CID 123284378) is 14-(dimethylamino)-11-fluoro-6-methyl-5-quinolin-6-yl-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-6-methyl-5-quinolin-6-yl-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-6-methyl-5-quinolin-6-yl-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(c5ccc6ncccc6c5)=CCC24)C(O)C3(F)C(O)C1O.

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

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

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

14-(dimethylamino)-11-fluoro-6-methyl-5-quinolin-6-yl-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-6-methyl-5-quinolin-6-yl-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadeca-4,8-diene-10,12,13-triol is sourced from PubChem (CID 123284378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).