5-(1-aminoisoquinolin-7-yl)-14-(dimethylamino)-11-fluoro-6-methyl-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadeca-4,8-diene-10,12,13-triol

C30H36FN3O4 — CID 123401791

About 5-(1-aminoisoquinolin-7-yl)-14-(dimethylamino)-11-fluoro-6-methyl-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadeca-4,8-diene-10,12,13-triol

5-(1-aminoisoquinolin-7-yl)-14-(dimethylamino)-11-fluoro-6-methyl-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadeca-4,8-diene-10,12,13-triol (PubChem CID 123401791) has the molecular formula C30H36FN3O4 and a molecular weight of 521.63 g/mol. Its IUPAC name is 5-(1-aminoisoquinolin-7-yl)-14-(dimethylamino)-11-fluoro-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: 5-(1-aminoisoquinolin-7-yl)-14-(dimethylamino)-11-fluoro-6-methyl-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadeca-4,8-diene-10,12,13-triol
• PubChem CID: 123401791
• Molecular Formula: C30H36FN3O4
• Molecular Weight: 521.63 g/mol
• Exact Mass: 521.27
• IUPAC Name: 5-(1-aminoisoquinolin-7-yl)-14-(dimethylamino)-11-fluoro-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(c5ccc6ccnc(N)c6c5)=CCC24)C(O)C3(F)C(O)C1O
• InChI: InChI=1S/C30H36FN3O4/c1-27-10-8-20-24(36)30(31)25(37)23(35)21(34(2)3)15-28(30)11-12-29(20,38-28)22(27)7-6-19(27)17-5-4-16-9-13-33-26(32)18(16)14-17/h4-6,8-9,13-14,21-25,35-37H,7,10-12,15H2,1-3H3,(H2,32,33)
• InChIKey: AHMXGGPNQASHRH-UHFFFAOYSA-N
• XLogP: 2.98
• TPSA: 112.07 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 2
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	521.63
LogP ≤ 5	2.98
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-(1-aminoisoquinolin-7-yl)-14-(dimethylamino)-11-fluoro-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 5-(1-aminoisoquinolin-7-yl)-14-(dimethylamino)-11-fluoro-6-methyl-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadeca-4,8-diene-10,12,13-triol (CID 123401791) is 5-(1-aminoisoquinolin-7-yl)-14-(dimethylamino)-11-fluoro-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 5-(1-aminoisoquinolin-7-yl)-14-(dimethylamino)-11-fluoro-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 5-(1-aminoisoquinolin-7-yl)-14-(dimethylamino)-11-fluoro-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(c5ccc6ccnc(N)c6c5)=CCC24)C(O)C3(F)C(O)C1O.

What is the InChIKey of 5-(1-aminoisoquinolin-7-yl)-14-(dimethylamino)-11-fluoro-6-methyl-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadeca-4,8-diene-10,12,13-triol?

The InChIKey is AHMXGGPNQASHRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H36FN3O4/c1-27-10-8-20-24(36)30(31)25(37)23(35)21(34(2)3)15-28(30)11-12-29(20,38-28)22(27)7-6-19(27)17-5-4-16-9-13-33-26(32)18(16)14-17/h4-6,8-9,13-14,21-25,35-37H,7,10-12,15H2,1-3H3,(H2,32,33).

What are the key properties of 5-(1-aminoisoquinolin-7-yl)-14-(dimethylamino)-11-fluoro-6-methyl-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadeca-4,8-diene-10,12,13-triol?

5-(1-aminoisoquinolin-7-yl)-14-(dimethylamino)-11-fluoro-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 521.63 g/mol, XLogP of 2.98, 2 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 5-(1-aminoisoquinolin-7-yl)-14-(dimethylamino)-11-fluoro-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 123401791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).