O-methyl 18-amino-6-fluoro-13-imino-3,11-dimethyl-10-oxo-2-oxa-11,17-diazatricyclo[13.3.1.04,9]nonadeca-1(18),4(9),5,7,15(19),16-hexaene-14-carbothioate

C20H21FN4O3S — CID 123390824

About O-methyl 18-amino-6-fluoro-13-imino-3,11-dimethyl-10-oxo-2-oxa-11,17-diazatricyclo[13.3.1.04,9]nonadeca-1(18),4(9),5,7,15(19),16-hexaene-14-carbothioate

O-methyl 18-amino-6-fluoro-13-imino-3,11-dimethyl-10-oxo-2-oxa-11,17-diazatricyclo[13.3.1.04,9]nonadeca-1(18),4(9),5,7,15(19),16-hexaene-14-carbothioate (PubChem CID 123390824) has the molecular formula C20H21FN4O3S and a molecular weight of 416.48 g/mol. Its IUPAC name is O-methyl 18-amino-6-fluoro-13-imino-3,11-dimethyl-10-oxo-2-oxa-11,17-diazatricyclo[13.3.1.04,9]nonadeca-1(18),4(9),5,7,15(19),16-hexaene-14-carbothioate.

Molecular Properties

• Compound Name: O-methyl 18-amino-6-fluoro-13-imino-3,11-dimethyl-10-oxo-2-oxa-11,17-diazatricyclo[13.3.1.04,9]nonadeca-1(18),4(9),5,7,15(19),16-hexaene-14-carbothioate
• PubChem CID: 123390824
• Molecular Formula: C20H21FN4O3S
• Molecular Weight: 416.48 g/mol
• Exact Mass: 416.13
• IUPAC Name: O-methyl 18-amino-6-fluoro-13-imino-3,11-dimethyl-10-oxo-2-oxa-11,17-diazatricyclo[13.3.1.04,9]nonadeca-1(18),4(9),5,7,15(19),16-hexaene-14-carbothioate
• SMILES: [H]/N=C1\CN(C)C(=O)c2ccc(F)cc2C(C)Oc2cc(cnc2N)C1C(=S)OC
• InChI: InChI=1S/C20H21FN4O3S/c1-10-14-7-12(21)4-5-13(14)19(26)25(2)9-15(22)17(20(29)27-3)11-6-16(28-10)18(23)24-8-11/h4-8,10,17,22H,9H2,1-3H3,(H2,23,24)/b22-15+
• InChIKey: WDBQUZBTMAYGJH-PXLXIMEGSA-N
• XLogP: 3.11
• TPSA: 101.53 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 1
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	416.48
LogP ≤ 5	3.11
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of O-methyl 18-amino-6-fluoro-13-imino-3,11-dimethyl-10-oxo-2-oxa-11,17-diazatricyclo[13.3.1.04,9]nonadeca-1(18),4(9),5,7,15(19),16-hexaene-14-carbothioate?

The IUPAC name of O-methyl 18-amino-6-fluoro-13-imino-3,11-dimethyl-10-oxo-2-oxa-11,17-diazatricyclo[13.3.1.04,9]nonadeca-1(18),4(9),5,7,15(19),16-hexaene-14-carbothioate (CID 123390824) is O-methyl 18-amino-6-fluoro-13-imino-3,11-dimethyl-10-oxo-2-oxa-11,17-diazatricyclo[13.3.1.04,9]nonadeca-1(18),4(9),5,7,15(19),16-hexaene-14-carbothioate.

What is the SMILES notation for O-methyl 18-amino-6-fluoro-13-imino-3,11-dimethyl-10-oxo-2-oxa-11,17-diazatricyclo[13.3.1.04,9]nonadeca-1(18),4(9),5,7,15(19),16-hexaene-14-carbothioate?

The canonical SMILES for O-methyl 18-amino-6-fluoro-13-imino-3,11-dimethyl-10-oxo-2-oxa-11,17-diazatricyclo[13.3.1.04,9]nonadeca-1(18),4(9),5,7,15(19),16-hexaene-14-carbothioate is [H]/N=C1\CN(C)C(=O)c2ccc(F)cc2C(C)Oc2cc(cnc2N)C1C(=S)OC.

What is the InChIKey of O-methyl 18-amino-6-fluoro-13-imino-3,11-dimethyl-10-oxo-2-oxa-11,17-diazatricyclo[13.3.1.04,9]nonadeca-1(18),4(9),5,7,15(19),16-hexaene-14-carbothioate?

The InChIKey is WDBQUZBTMAYGJH-PXLXIMEGSA-N. The full InChI is InChI=1S/C20H21FN4O3S/c1-10-14-7-12(21)4-5-13(14)19(26)25(2)9-15(22)17(20(29)27-3)11-6-16(28-10)18(23)24-8-11/h4-8,10,17,22H,9H2,1-3H3,(H2,23,24)/b22-15+.

What are the key properties of O-methyl 18-amino-6-fluoro-13-imino-3,11-dimethyl-10-oxo-2-oxa-11,17-diazatricyclo[13.3.1.04,9]nonadeca-1(18),4(9),5,7,15(19),16-hexaene-14-carbothioate?

O-methyl 18-amino-6-fluoro-13-imino-3,11-dimethyl-10-oxo-2-oxa-11,17-diazatricyclo[13.3.1.04,9]nonadeca-1(18),4(9),5,7,15(19),16-hexaene-14-carbothioate has a molecular weight of 416.48 g/mol, XLogP of 3.11, 1 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for O-methyl 18-amino-6-fluoro-13-imino-3,11-dimethyl-10-oxo-2-oxa-11,17-diazatricyclo[13.3.1.04,9]nonadeca-1(18),4(9),5,7,15(19),16-hexaene-14-carbothioate is sourced from PubChem (CID 123390824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).