28-fluoro-2,8,14,20-tetramethyl-2,8,14,20,25,26,27-heptazapentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(25),3(28),4,6,9(27),10,12,15,17,19(26),21,23-dodecaene

C25H24FN7 — CID 57381151

IUPAC28-fluoro-2,8,14,20-tetramethyl-2,8,14,20,25,26,27-heptazapentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(25),3(28),4,6,9(27),10,12,15,17,19(26),21,23-dodecaene
SMILESCN1c2cccc(n2)N(C)c2cccc(n2)N(C)c2cccc(c2F)N(C)c2cccc1n2
InChIInChI=1S/C25H24FN7/c1-30-17-9-5-10-18(25(17)26)31(2)20-12-7-14-22(28-20)33(4)24-16-8-15-23(29-24)32(3)21-13-6-11-19(30)27-21/h5-16H,1-4H3
InChIKeyWJETZMOVBAAPGX-UHFFFAOYSA-N
MW441.51 g/mol
LogP5.40
Rot. Bonds

About 28-fluoro-2,8,14,20-tetramethyl-2,8,14,20,25,26,27-heptazapentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(25),3(28),4,6,9(27),10,12,15,17,19(26),21,23-dodecaene

28-fluoro-2,8,14,20-tetramethyl-2,8,14,20,25,26,27-heptazapentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(25),3(28),4,6,9(27),10,12,15,17,19(26),21,23-dodecaene (PubChem CID 57381151) has the molecular formula C25H24FN7 and a molecular weight of 441.51 g/mol. Its IUPAC name is 28-fluoro-2,8,14,20-tetramethyl-2,8,14,20,25,26,27-heptazapentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(25),3(28),4,6,9(27),10,12,15,17,19(26),21,23-dodecaene.

Molecular Properties

Compound Name28-fluoro-2,8,14,20-tetramethyl-2,8,14,20,25,26,27-heptazapentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(25),3(28),4,6,9(27),10,12,15,17,19(26),21,23-dodecaene
PubChem CID57381151
Molecular FormulaC25H24FN7
Molecular Weight441.51 g/mol
Exact Mass441.21
IUPAC Name28-fluoro-2,8,14,20-tetramethyl-2,8,14,20,25,26,27-heptazapentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(25),3(28),4,6,9(27),10,12,15,17,19(26),21,23-dodecaene
SMILESCN1c2cccc(n2)N(C)c2cccc(n2)N(C)c2cccc(c2F)N(C)c2cccc1n2
InChIInChI=1S/C25H24FN7/c1-30-17-9-5-10-18(25(17)26)31(2)20-12-7-14-22(28-20)33(4)24-16-8-15-23(29-24)32(3)21-13-6-11-19(30)27-21/h5-16H,1-4H3
InChIKeyWJETZMOVBAAPGX-UHFFFAOYSA-N
XLogP5.40
TPSA51.63 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500441.51
LogP ≤ 55.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 28-fluoro-2,8,14,20-tetramethyl-2,8,14,20,25,26,27-heptazapentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(25),3(28),4,6,9(27),10,12,15,17,19(26),21,23-dodecaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 28-fluoro-2,8,14,20-tetramethyl-2,8,14,20,25,26,27-heptazapentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(25),3(28),4,6,9(27),10,12,15,17,19(26),21,23-dodecaene?
The IUPAC name of 28-fluoro-2,8,14,20-tetramethyl-2,8,14,20,25,26,27-heptazapentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(25),3(28),4,6,9(27),10,12,15,17,19(26),21,23-dodecaene (CID 57381151) is 28-fluoro-2,8,14,20-tetramethyl-2,8,14,20,25,26,27-heptazapentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(25),3(28),4,6,9(27),10,12,15,17,19(26),21,23-dodecaene.
What is the SMILES notation for 28-fluoro-2,8,14,20-tetramethyl-2,8,14,20,25,26,27-heptazapentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(25),3(28),4,6,9(27),10,12,15,17,19(26),21,23-dodecaene?
The canonical SMILES for 28-fluoro-2,8,14,20-tetramethyl-2,8,14,20,25,26,27-heptazapentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(25),3(28),4,6,9(27),10,12,15,17,19(26),21,23-dodecaene is CN1c2cccc(n2)N(C)c2cccc(n2)N(C)c2cccc(c2F)N(C)c2cccc1n2.
What is the InChIKey of 28-fluoro-2,8,14,20-tetramethyl-2,8,14,20,25,26,27-heptazapentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(25),3(28),4,6,9(27),10,12,15,17,19(26),21,23-dodecaene?
The InChIKey is WJETZMOVBAAPGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24FN7/c1-30-17-9-5-10-18(25(17)26)31(2)20-12-7-14-22(28-20)33(4)24-16-8-15-23(29-24)32(3)21-13-6-11-19(30)27-21/h5-16H,1-4H3.
What are the key properties of 28-fluoro-2,8,14,20-tetramethyl-2,8,14,20,25,26,27-heptazapentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(25),3(28),4,6,9(27),10,12,15,17,19(26),21,23-dodecaene?
28-fluoro-2,8,14,20-tetramethyl-2,8,14,20,25,26,27-heptazapentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(25),3(28),4,6,9(27),10,12,15,17,19(26),21,23-dodecaene has a molecular weight of 441.51 g/mol, XLogP of 5.40, 0 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 28-fluoro-2,8,14,20-tetramethyl-2,8,14,20,25,26,27-heptazapentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(25),3(28),4,6,9(27),10,12,15,17,19(26),21,23-dodecaene is sourced from PubChem (CID 57381151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).