2-(9-fluoro-3-thiatetracyclo[12.4.0.02,6.07,12]octadeca-1(18),2(6),4,7(12),8,10,14,16-octaen-13-yl)-11-[(3-oxo-1H-2-benzofuran-1-yl)oxy]-5-oxa-1,2,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-9,12-dione

C35H24FN3O6S — CID 138482278

IUPAC2-(9-fluoro-3-thiatetracyclo[12.4.0.02,6.07,12]octadeca-1(18),2(6),4,7(12),8,10,14,16-octaen-13-yl)-11-[(3-oxo-1H-2-benzofuran-1-yl)oxy]-5-oxa-1,2,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-9,12-dione
SMILESO=C1OC(Oc2c3n(ccc2=O)N(C2c4ccc(F)cc4-c4ccsc4-c4ccccc42)C2COCCN2C3=O)c2ccccc21
InChIInChI=1S/C35H24FN3O6S/c36-19-9-10-21-26(17-19)23-12-16-46-32(23)22-6-2-1-5-20(22)29(21)39-28-18-43-15-14-37(28)33(41)30-31(27(40)11-13-38(30)39)44-35-25-8-4-3-7-24(25)34(42)45-35/h1-13,16-17,28-29,35H,14-15,18H2
InChIKeyROCDDLXYEDVHQC-UHFFFAOYSA-N
MW633.66 g/mol
LogP5.48
Rot. Bonds3

About 2-(9-fluoro-3-thiatetracyclo[12.4.0.02,6.07,12]octadeca-1(18),2(6),4,7(12),8,10,14,16-octaen-13-yl)-11-[(3-oxo-1H-2-benzofuran-1-yl)oxy]-5-oxa-1,2,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-9,12-dione

2-(9-fluoro-3-thiatetracyclo[12.4.0.02,6.07,12]octadeca-1(18),2(6),4,7(12),8,10,14,16-octaen-13-yl)-11-[(3-oxo-1H-2-benzofuran-1-yl)oxy]-5-oxa-1,2,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-9,12-dione (PubChem CID 138482278) has the molecular formula C35H24FN3O6S and a molecular weight of 633.66 g/mol. Its IUPAC name is 2-(9-fluoro-3-thiatetracyclo[12.4.0.02,6.07,12]octadeca-1(18),2(6),4,7(12),8,10,14,16-octaen-13-yl)-11-[(3-oxo-1H-2-benzofuran-1-yl)oxy]-5-oxa-1,2,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-9,12-dione.

Molecular Properties

Compound Name2-(9-fluoro-3-thiatetracyclo[12.4.0.02,6.07,12]octadeca-1(18),2(6),4,7(12),8,10,14,16-octaen-13-yl)-11-[(3-oxo-1H-2-benzofuran-1-yl)oxy]-5-oxa-1,2,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-9,12-dione
PubChem CID138482278
Molecular FormulaC35H24FN3O6S
Molecular Weight633.66 g/mol
Exact Mass633.14
IUPAC Name2-(9-fluoro-3-thiatetracyclo[12.4.0.02,6.07,12]octadeca-1(18),2(6),4,7(12),8,10,14,16-octaen-13-yl)-11-[(3-oxo-1H-2-benzofuran-1-yl)oxy]-5-oxa-1,2,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-9,12-dione
SMILESO=C1OC(Oc2c3n(ccc2=O)N(C2c4ccc(F)cc4-c4ccsc4-c4ccccc42)C2COCCN2C3=O)c2ccccc21
InChIInChI=1S/C35H24FN3O6S/c36-19-9-10-21-26(17-19)23-12-16-46-32(23)22-6-2-1-5-20(22)29(21)39-28-18-43-15-14-37(28)33(41)30-31(27(40)11-13-38(30)39)44-35-25-8-4-3-7-24(25)34(42)45-35/h1-13,16-17,28-29,35H,14-15,18H2
InChIKeyROCDDLXYEDVHQC-UHFFFAOYSA-N
XLogP5.48
TPSA90.31 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds3
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500633.66
LogP ≤ 55.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Analyze 2-(9-fluoro-3-thiatetracyclo[12.4.0.02,6.07,12]octadeca-1(18),2(6),4,7(12),8,10,14,16-octaen-13-yl)-11-[(3-oxo-1H-2-benzofuran-1-yl)oxy]-5-oxa-1,2,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-9,12-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-(9-fluoro-3-thiatetracyclo[12.4.0.02,6.07,12]octadeca-1(18),2(6),4,7(12),8,10,14,16-octaen-13-yl)-11-[(3-oxo-1H-2-benzofuran-1-yl)oxy]-5-oxa-1,2,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-9,12-dione?
The IUPAC name of 2-(9-fluoro-3-thiatetracyclo[12.4.0.02,6.07,12]octadeca-1(18),2(6),4,7(12),8,10,14,16-octaen-13-yl)-11-[(3-oxo-1H-2-benzofuran-1-yl)oxy]-5-oxa-1,2,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-9,12-dione (CID 138482278) is 2-(9-fluoro-3-thiatetracyclo[12.4.0.02,6.07,12]octadeca-1(18),2(6),4,7(12),8,10,14,16-octaen-13-yl)-11-[(3-oxo-1H-2-benzofuran-1-yl)oxy]-5-oxa-1,2,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-9,12-dione.
What is the SMILES notation for 2-(9-fluoro-3-thiatetracyclo[12.4.0.02,6.07,12]octadeca-1(18),2(6),4,7(12),8,10,14,16-octaen-13-yl)-11-[(3-oxo-1H-2-benzofuran-1-yl)oxy]-5-oxa-1,2,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-9,12-dione?
The canonical SMILES for 2-(9-fluoro-3-thiatetracyclo[12.4.0.02,6.07,12]octadeca-1(18),2(6),4,7(12),8,10,14,16-octaen-13-yl)-11-[(3-oxo-1H-2-benzofuran-1-yl)oxy]-5-oxa-1,2,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-9,12-dione is O=C1OC(Oc2c3n(ccc2=O)N(C2c4ccc(F)cc4-c4ccsc4-c4ccccc42)C2COCCN2C3=O)c2ccccc21.
What is the InChIKey of 2-(9-fluoro-3-thiatetracyclo[12.4.0.02,6.07,12]octadeca-1(18),2(6),4,7(12),8,10,14,16-octaen-13-yl)-11-[(3-oxo-1H-2-benzofuran-1-yl)oxy]-5-oxa-1,2,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-9,12-dione?
The InChIKey is ROCDDLXYEDVHQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H24FN3O6S/c36-19-9-10-21-26(17-19)23-12-16-46-32(23)22-6-2-1-5-20(22)29(21)39-28-18-43-15-14-37(28)33(41)30-31(27(40)11-13-38(30)39)44-35-25-8-4-3-7-24(25)34(42)45-35/h1-13,16-17,28-29,35H,14-15,18H2.
What are the key properties of 2-(9-fluoro-3-thiatetracyclo[12.4.0.02,6.07,12]octadeca-1(18),2(6),4,7(12),8,10,14,16-octaen-13-yl)-11-[(3-oxo-1H-2-benzofuran-1-yl)oxy]-5-oxa-1,2,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-9,12-dione?
2-(9-fluoro-3-thiatetracyclo[12.4.0.02,6.07,12]octadeca-1(18),2(6),4,7(12),8,10,14,16-octaen-13-yl)-11-[(3-oxo-1H-2-benzofuran-1-yl)oxy]-5-oxa-1,2,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-9,12-dione has a molecular weight of 633.66 g/mol, XLogP of 5.48, 3 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(9-fluoro-3-thiatetracyclo[12.4.0.02,6.07,12]octadeca-1(18),2(6),4,7(12),8,10,14,16-octaen-13-yl)-11-[(3-oxo-1H-2-benzofuran-1-yl)oxy]-5-oxa-1,2,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-9,12-dione is sourced from PubChem (CID 138482278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).