5-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(24),3(28),4,6,9,11,13(27),15,17,19(26),21(25),22-dodecaene

C25H24FN7 — CID 102098083

IUPAC5-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(24),3(28),4,6,9,11,13(27),15,17,19(26),21(25),22-dodecaene
SMILESCN1c2cc(F)cc(c2)N(C)c2cccc(n2)N(C)c2cccc(n2)N(C)c2cccc1n2
InChIInChI=1S/C25H24FN7/c1-30-18-14-17(26)15-19(16-18)31(2)21-9-6-11-23(28-21)33(4)25-13-7-12-24(29-25)32(3)22-10-5-8-20(30)27-22/h5-16H,1-4H3
InChIKeyJZRWEDLKLKIZKX-UHFFFAOYSA-N
MW441.51 g/mol
LogP5.40
Rot. Bonds

About 5-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(24),3(28),4,6,9,11,13(27),15,17,19(26),21(25),22-dodecaene

5-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(24),3(28),4,6,9,11,13(27),15,17,19(26),21(25),22-dodecaene (PubChem CID 102098083) has the molecular formula C25H24FN7 and a molecular weight of 441.51 g/mol. Its IUPAC name is 5-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(24),3(28),4,6,9,11,13(27),15,17,19(26),21(25),22-dodecaene.

Molecular Properties

Compound Name5-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(24),3(28),4,6,9,11,13(27),15,17,19(26),21(25),22-dodecaene
PubChem CID102098083
Molecular FormulaC25H24FN7
Molecular Weight441.51 g/mol
Exact Mass441.21
IUPAC Name5-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(24),3(28),4,6,9,11,13(27),15,17,19(26),21(25),22-dodecaene
SMILESCN1c2cc(F)cc(c2)N(C)c2cccc(n2)N(C)c2cccc(n2)N(C)c2cccc1n2
InChIInChI=1S/C25H24FN7/c1-30-18-14-17(26)15-19(16-18)31(2)21-9-6-11-23(28-21)33(4)25-13-7-12-24(29-25)32(3)22-10-5-8-20(30)27-22/h5-16H,1-4H3
InChIKeyJZRWEDLKLKIZKX-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 5-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(24),3(28),4,6,9,11,13(27),15,17,19(26),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-2,8,14,20,25,26,27-heptazapentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3(28),4,6,9,11,13(27),15,17,19(26),21(25),22-dodecaene?
The IUPAC name of 5-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(24),3(28),4,6,9,11,13(27),15,17,19(26),21(25),22-dodecaene (CID 102098083) is 5-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(24),3(28),4,6,9,11,13(27),15,17,19(26),21(25),22-dodecaene.
What is the SMILES notation for 5-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(24),3(28),4,6,9,11,13(27),15,17,19(26),21(25),22-dodecaene?
The canonical SMILES for 5-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(24),3(28),4,6,9,11,13(27),15,17,19(26),21(25),22-dodecaene is CN1c2cc(F)cc(c2)N(C)c2cccc(n2)N(C)c2cccc(n2)N(C)c2cccc1n2.
What is the InChIKey of 5-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(24),3(28),4,6,9,11,13(27),15,17,19(26),21(25),22-dodecaene?
The InChIKey is JZRWEDLKLKIZKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24FN7/c1-30-18-14-17(26)15-19(16-18)31(2)21-9-6-11-23(28-21)33(4)25-13-7-12-24(29-25)32(3)22-10-5-8-20(30)27-22/h5-16H,1-4H3.
What are the key properties of 5-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(24),3(28),4,6,9,11,13(27),15,17,19(26),21(25),22-dodecaene?
5-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(24),3(28),4,6,9,11,13(27),15,17,19(26),21(25),22-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 5-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(24),3(28),4,6,9,11,13(27),15,17,19(26),21(25),22-dodecaene is sourced from PubChem (CID 102098083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).