5-fluoro-9-oxa-1,12,13,14,19,22-hexazatetracyclo[20.2.2.112,15.03,8]heptacosa-3(8),4,6,13,15(27)-pentaene-2,18,21-trione

C20H23FN6O4 — CID 135097008

IUPAC5-fluoro-9-oxa-1,12,13,14,19,22-hexazatetracyclo[20.2.2.112,15.03,8]heptacosa-3(8),4,6,13,15(27)-pentaene-2,18,21-trione
SMILESO=C1CCc2cn(nn2)CCOc2ccc(F)cc2C(=O)N2CCN(CC2)C(=O)CN1
InChIInChI=1S/C20H23FN6O4/c21-14-1-3-17-16(11-14)20(30)26-7-5-25(6-8-26)19(29)12-22-18(28)4-2-15-13-27(24-23-15)9-10-31-17/h1,3,11,13H,2,4-10,12H2,(H,22,28)
InChIKeyQKBVMAALICPJLD-UHFFFAOYSA-N
MW430.44 g/mol
LogP-0.16
Rot. Bonds

About 5-fluoro-9-oxa-1,12,13,14,19,22-hexazatetracyclo[20.2.2.112,15.03,8]heptacosa-3(8),4,6,13,15(27)-pentaene-2,18,21-trione

5-fluoro-9-oxa-1,12,13,14,19,22-hexazatetracyclo[20.2.2.112,15.03,8]heptacosa-3(8),4,6,13,15(27)-pentaene-2,18,21-trione (PubChem CID 135097008) has the molecular formula C20H23FN6O4 and a molecular weight of 430.44 g/mol. Its IUPAC name is 5-fluoro-9-oxa-1,12,13,14,19,22-hexazatetracyclo[20.2.2.112,15.03,8]heptacosa-3(8),4,6,13,15(27)-pentaene-2,18,21-trione.

Molecular Properties

Compound Name5-fluoro-9-oxa-1,12,13,14,19,22-hexazatetracyclo[20.2.2.112,15.03,8]heptacosa-3(8),4,6,13,15(27)-pentaene-2,18,21-trione
PubChem CID135097008
Molecular FormulaC20H23FN6O4
Molecular Weight430.44 g/mol
Exact Mass430.18
IUPAC Name5-fluoro-9-oxa-1,12,13,14,19,22-hexazatetracyclo[20.2.2.112,15.03,8]heptacosa-3(8),4,6,13,15(27)-pentaene-2,18,21-trione
SMILESO=C1CCc2cn(nn2)CCOc2ccc(F)cc2C(=O)N2CCN(CC2)C(=O)CN1
InChIInChI=1S/C20H23FN6O4/c21-14-1-3-17-16(11-14)20(30)26-7-5-25(6-8-26)19(29)12-22-18(28)4-2-15-13-27(24-23-15)9-10-31-17/h1,3,11,13H,2,4-10,12H2,(H,22,28)
InChIKeyQKBVMAALICPJLD-UHFFFAOYSA-N
XLogP-0.16
TPSA109.66 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.44
LogP ≤ 5-0.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 5-fluoro-9-oxa-1,12,13,14,19,22-hexazatetracyclo[20.2.2.112,15.03,8]heptacosa-3(8),4,6,13,15(27)-pentaene-2,18,21-trione with MolForge

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of 5-fluoro-9-oxa-1,12,13,14,19,22-hexazatetracyclo[20.2.2.112,15.03,8]heptacosa-3(8),4,6,13,15(27)-pentaene-2,18,21-trione?
The IUPAC name of 5-fluoro-9-oxa-1,12,13,14,19,22-hexazatetracyclo[20.2.2.112,15.03,8]heptacosa-3(8),4,6,13,15(27)-pentaene-2,18,21-trione (CID 135097008) is 5-fluoro-9-oxa-1,12,13,14,19,22-hexazatetracyclo[20.2.2.112,15.03,8]heptacosa-3(8),4,6,13,15(27)-pentaene-2,18,21-trione.
What is the SMILES notation for 5-fluoro-9-oxa-1,12,13,14,19,22-hexazatetracyclo[20.2.2.112,15.03,8]heptacosa-3(8),4,6,13,15(27)-pentaene-2,18,21-trione?
The canonical SMILES for 5-fluoro-9-oxa-1,12,13,14,19,22-hexazatetracyclo[20.2.2.112,15.03,8]heptacosa-3(8),4,6,13,15(27)-pentaene-2,18,21-trione is O=C1CCc2cn(nn2)CCOc2ccc(F)cc2C(=O)N2CCN(CC2)C(=O)CN1.
What is the InChIKey of 5-fluoro-9-oxa-1,12,13,14,19,22-hexazatetracyclo[20.2.2.112,15.03,8]heptacosa-3(8),4,6,13,15(27)-pentaene-2,18,21-trione?
The InChIKey is QKBVMAALICPJLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23FN6O4/c21-14-1-3-17-16(11-14)20(30)26-7-5-25(6-8-26)19(29)12-22-18(28)4-2-15-13-27(24-23-15)9-10-31-17/h1,3,11,13H,2,4-10,12H2,(H,22,28).
What are the key properties of 5-fluoro-9-oxa-1,12,13,14,19,22-hexazatetracyclo[20.2.2.112,15.03,8]heptacosa-3(8),4,6,13,15(27)-pentaene-2,18,21-trione?
5-fluoro-9-oxa-1,12,13,14,19,22-hexazatetracyclo[20.2.2.112,15.03,8]heptacosa-3(8),4,6,13,15(27)-pentaene-2,18,21-trione has a molecular weight of 430.44 g/mol, XLogP of -0.16, 0 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-fluoro-9-oxa-1,12,13,14,19,22-hexazatetracyclo[20.2.2.112,15.03,8]heptacosa-3(8),4,6,13,15(27)-pentaene-2,18,21-trione is sourced from PubChem (CID 135097008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).