5-fluoro-2,8,14,20-tetramethyl-28-nitro-2,8,14,20,25,26,27-heptazapentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaene

C25H23FN8O2 — CID 102098084

IUPAC5-fluoro-2,8,14,20-tetramethyl-28-nitro-2,8,14,20,25,26,27-heptazapentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaene
SMILESCN1c2cccc(n2)N(C)c2cccc(n2)N(C)c2cc(F)cc(c2[N+](=O)[O-])N(C)c2cccc1n2
InChIInChI=1S/C25H23FN8O2/c1-30-17-14-16(26)15-18(25(17)34(35)36)31(2)20-9-6-11-22(28-20)33(4)24-13-7-12-23(29-24)32(3)21-10-5-8-19(30)27-21/h5-15H,1-4H3
InChIKeyQWVUXOFIDCWHIV-UHFFFAOYSA-N
MW486.51 g/mol
LogP5.30
Rot. Bonds1

About 5-fluoro-2,8,14,20-tetramethyl-28-nitro-2,8,14,20,25,26,27-heptazapentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaene

5-fluoro-2,8,14,20-tetramethyl-28-nitro-2,8,14,20,25,26,27-heptazapentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaene (PubChem CID 102098084) has the molecular formula C25H23FN8O2 and a molecular weight of 486.51 g/mol. Its IUPAC name is 5-fluoro-2,8,14,20-tetramethyl-28-nitro-2,8,14,20,25,26,27-heptazapentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaene.

Molecular Properties

Compound Name5-fluoro-2,8,14,20-tetramethyl-28-nitro-2,8,14,20,25,26,27-heptazapentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaene
PubChem CID102098084
Molecular FormulaC25H23FN8O2
Molecular Weight486.51 g/mol
Exact Mass486.19
IUPAC Name5-fluoro-2,8,14,20-tetramethyl-28-nitro-2,8,14,20,25,26,27-heptazapentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaene
SMILESCN1c2cccc(n2)N(C)c2cccc(n2)N(C)c2cc(F)cc(c2[N+](=O)[O-])N(C)c2cccc1n2
InChIInChI=1S/C25H23FN8O2/c1-30-17-14-16(26)15-18(25(17)34(35)36)31(2)20-9-6-11-22(28-20)33(4)24-13-7-12-23(29-24)32(3)21-10-5-8-19(30)27-21/h5-15H,1-4H3
InChIKeyQWVUXOFIDCWHIV-UHFFFAOYSA-N
XLogP5.30
TPSA94.77 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds1
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500486.51
LogP ≤ 55.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze 5-fluoro-2,8,14,20-tetramethyl-28-nitro-2,8,14,20,25,26,27-heptazapentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-fluoro-2,8,14,20-tetramethyl-28-nitro-2,8,14,20,25,26,27-heptazapentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaene?
The IUPAC name of 5-fluoro-2,8,14,20-tetramethyl-28-nitro-2,8,14,20,25,26,27-heptazapentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaene (CID 102098084) is 5-fluoro-2,8,14,20-tetramethyl-28-nitro-2,8,14,20,25,26,27-heptazapentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaene.
What is the SMILES notation for 5-fluoro-2,8,14,20-tetramethyl-28-nitro-2,8,14,20,25,26,27-heptazapentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaene?
The canonical SMILES for 5-fluoro-2,8,14,20-tetramethyl-28-nitro-2,8,14,20,25,26,27-heptazapentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaene is CN1c2cccc(n2)N(C)c2cccc(n2)N(C)c2cc(F)cc(c2[N+](=O)[O-])N(C)c2cccc1n2.
What is the InChIKey of 5-fluoro-2,8,14,20-tetramethyl-28-nitro-2,8,14,20,25,26,27-heptazapentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaene?
The InChIKey is QWVUXOFIDCWHIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23FN8O2/c1-30-17-14-16(26)15-18(25(17)34(35)36)31(2)20-9-6-11-22(28-20)33(4)24-13-7-12-23(29-24)32(3)21-10-5-8-19(30)27-21/h5-15H,1-4H3.
What are the key properties of 5-fluoro-2,8,14,20-tetramethyl-28-nitro-2,8,14,20,25,26,27-heptazapentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaene?
5-fluoro-2,8,14,20-tetramethyl-28-nitro-2,8,14,20,25,26,27-heptazapentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaene has a molecular weight of 486.51 g/mol, XLogP of 5.30, 1 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-fluoro-2,8,14,20-tetramethyl-28-nitro-2,8,14,20,25,26,27-heptazapentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaene is sourced from PubChem (CID 102098084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).