11-fluoro-23-nitro-14-oxa-5,7,19,27-tetrazatetracyclo[19.2.2.12,6.18,12]heptacosa-1(23),2(27),3,5,8(26),9,11,21,24-nonaen-20-one

C22H20FN5O4 — CID 170004146

IUPAC11-fluoro-23-nitro-14-oxa-5,7,19,27-tetrazatetracyclo[19.2.2.12,6.18,12]heptacosa-1(23),2(27),3,5,8(26),9,11,21,24-nonaen-20-one
SMILESO=C1NCCCCOCc2cc(ccc2F)Nc2nccc(n2)-c2ccc1cc2[N+](=O)[O-]
InChIInChI=1S/C22H20FN5O4/c23-18-6-4-16-11-15(18)13-32-10-2-1-8-24-21(29)14-3-5-17(20(12-14)28(30)31)19-7-9-25-22(26-16)27-19/h3-7,9,11-12H,1-2,8,10,13H2,(H,24,29)(H,25,26,27)
InChIKeyVAGPVRBCJFHZOF-UHFFFAOYSA-N
MW437.43 g/mol
LogP3.97
Rot. Bonds1

About 11-fluoro-23-nitro-14-oxa-5,7,19,27-tetrazatetracyclo[19.2.2.12,6.18,12]heptacosa-1(23),2(27),3,5,8(26),9,11,21,24-nonaen-20-one

11-fluoro-23-nitro-14-oxa-5,7,19,27-tetrazatetracyclo[19.2.2.12,6.18,12]heptacosa-1(23),2(27),3,5,8(26),9,11,21,24-nonaen-20-one (PubChem CID 170004146) has the molecular formula C22H20FN5O4 and a molecular weight of 437.43 g/mol. Its IUPAC name is 11-fluoro-23-nitro-14-oxa-5,7,19,27-tetrazatetracyclo[19.2.2.12,6.18,12]heptacosa-1(23),2(27),3,5,8(26),9,11,21,24-nonaen-20-one.

Molecular Properties

Compound Name11-fluoro-23-nitro-14-oxa-5,7,19,27-tetrazatetracyclo[19.2.2.12,6.18,12]heptacosa-1(23),2(27),3,5,8(26),9,11,21,24-nonaen-20-one
PubChem CID170004146
Molecular FormulaC22H20FN5O4
Molecular Weight437.43 g/mol
Exact Mass437.15
IUPAC Name11-fluoro-23-nitro-14-oxa-5,7,19,27-tetrazatetracyclo[19.2.2.12,6.18,12]heptacosa-1(23),2(27),3,5,8(26),9,11,21,24-nonaen-20-one
SMILESO=C1NCCCCOCc2cc(ccc2F)Nc2nccc(n2)-c2ccc1cc2[N+](=O)[O-]
InChIInChI=1S/C22H20FN5O4/c23-18-6-4-16-11-15(18)13-32-10-2-1-8-24-21(29)14-3-5-17(20(12-14)28(30)31)19-7-9-25-22(26-16)27-19/h3-7,9,11-12H,1-2,8,10,13H2,(H,24,29)(H,25,26,27)
InChIKeyVAGPVRBCJFHZOF-UHFFFAOYSA-N
XLogP3.97
TPSA119.28 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds1
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.43
LogP ≤ 53.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 11-fluoro-23-nitro-14-oxa-5,7,19,27-tetrazatetracyclo[19.2.2.12,6.18,12]heptacosa-1(23),2(27),3,5,8(26),9,11,21,24-nonaen-20-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 11-fluoro-23-nitro-14-oxa-5,7,19,27-tetrazatetracyclo[19.2.2.12,6.18,12]heptacosa-1(23),2(27),3,5,8(26),9,11,21,24-nonaen-20-one?
The IUPAC name of 11-fluoro-23-nitro-14-oxa-5,7,19,27-tetrazatetracyclo[19.2.2.12,6.18,12]heptacosa-1(23),2(27),3,5,8(26),9,11,21,24-nonaen-20-one (CID 170004146) is 11-fluoro-23-nitro-14-oxa-5,7,19,27-tetrazatetracyclo[19.2.2.12,6.18,12]heptacosa-1(23),2(27),3,5,8(26),9,11,21,24-nonaen-20-one.
What is the SMILES notation for 11-fluoro-23-nitro-14-oxa-5,7,19,27-tetrazatetracyclo[19.2.2.12,6.18,12]heptacosa-1(23),2(27),3,5,8(26),9,11,21,24-nonaen-20-one?
The canonical SMILES for 11-fluoro-23-nitro-14-oxa-5,7,19,27-tetrazatetracyclo[19.2.2.12,6.18,12]heptacosa-1(23),2(27),3,5,8(26),9,11,21,24-nonaen-20-one is O=C1NCCCCOCc2cc(ccc2F)Nc2nccc(n2)-c2ccc1cc2[N+](=O)[O-].
What is the InChIKey of 11-fluoro-23-nitro-14-oxa-5,7,19,27-tetrazatetracyclo[19.2.2.12,6.18,12]heptacosa-1(23),2(27),3,5,8(26),9,11,21,24-nonaen-20-one?
The InChIKey is VAGPVRBCJFHZOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20FN5O4/c23-18-6-4-16-11-15(18)13-32-10-2-1-8-24-21(29)14-3-5-17(20(12-14)28(30)31)19-7-9-25-22(26-16)27-19/h3-7,9,11-12H,1-2,8,10,13H2,(H,24,29)(H,25,26,27).
What are the key properties of 11-fluoro-23-nitro-14-oxa-5,7,19,27-tetrazatetracyclo[19.2.2.12,6.18,12]heptacosa-1(23),2(27),3,5,8(26),9,11,21,24-nonaen-20-one?
11-fluoro-23-nitro-14-oxa-5,7,19,27-tetrazatetracyclo[19.2.2.12,6.18,12]heptacosa-1(23),2(27),3,5,8(26),9,11,21,24-nonaen-20-one has a molecular weight of 437.43 g/mol, XLogP of 3.97, 1 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 11-fluoro-23-nitro-14-oxa-5,7,19,27-tetrazatetracyclo[19.2.2.12,6.18,12]heptacosa-1(23),2(27),3,5,8(26),9,11,21,24-nonaen-20-one is sourced from PubChem (CID 170004146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).