3-fluoro-11,14,18,19,22-pentazapentacyclo[13.5.2.28,11.12,6.018,21]pentacosa-1(21),2,4,6(25),15(22),16,19-heptaene

C20H22FN5 — CID 145044035

IUPAC3-fluoro-11,14,18,19,22-pentazapentacyclo[13.5.2.28,11.12,6.018,21]pentacosa-1(21),2,4,6(25),15(22),16,19-heptaene
SMILESFc1ccc2cc1-c1cnn3ccc(nc13)NCCN1CCC(CC1)C2
InChIInChI=1S/C20H22FN5/c21-18-2-1-15-11-14-3-7-25(8-4-14)10-6-22-19-5-9-26-20(24-19)17(13-23-26)16(18)12-15/h1-2,5,9,12-14H,3-4,6-8,10-11H2,(H,22,24)
InChIKeyRPYWQKMYWZZGPF-UHFFFAOYSA-N
MW351.43 g/mol
LogP3.22
Rot. Bonds

About 3-fluoro-11,14,18,19,22-pentazapentacyclo[13.5.2.28,11.12,6.018,21]pentacosa-1(21),2,4,6(25),15(22),16,19-heptaene

3-fluoro-11,14,18,19,22-pentazapentacyclo[13.5.2.28,11.12,6.018,21]pentacosa-1(21),2,4,6(25),15(22),16,19-heptaene (PubChem CID 145044035) has the molecular formula C20H22FN5 and a molecular weight of 351.43 g/mol. Its IUPAC name is 3-fluoro-11,14,18,19,22-pentazapentacyclo[13.5.2.28,11.12,6.018,21]pentacosa-1(21),2,4,6(25),15(22),16,19-heptaene.

Molecular Properties

Compound Name3-fluoro-11,14,18,19,22-pentazapentacyclo[13.5.2.28,11.12,6.018,21]pentacosa-1(21),2,4,6(25),15(22),16,19-heptaene
PubChem CID145044035
Molecular FormulaC20H22FN5
Molecular Weight351.43 g/mol
Exact Mass351.19
IUPAC Name3-fluoro-11,14,18,19,22-pentazapentacyclo[13.5.2.28,11.12,6.018,21]pentacosa-1(21),2,4,6(25),15(22),16,19-heptaene
SMILESFc1ccc2cc1-c1cnn3ccc(nc13)NCCN1CCC(CC1)C2
InChIInChI=1S/C20H22FN5/c21-18-2-1-15-11-14-3-7-25(8-4-14)10-6-22-19-5-9-26-20(24-19)17(13-23-26)16(18)12-15/h1-2,5,9,12-14H,3-4,6-8,10-11H2,(H,22,24)
InChIKeyRPYWQKMYWZZGPF-UHFFFAOYSA-N
XLogP3.22
TPSA45.46 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.43
LogP ≤ 53.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 3-fluoro-11,14,18,19,22-pentazapentacyclo[13.5.2.28,11.12,6.018,21]pentacosa-1(21),2,4,6(25),15(22),16,19-heptaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-fluoro-11,14,18,19,22-pentazapentacyclo[13.5.2.28,11.12,6.018,21]pentacosa-1(21),2,4,6(25),15(22),16,19-heptaene?
The IUPAC name of 3-fluoro-11,14,18,19,22-pentazapentacyclo[13.5.2.28,11.12,6.018,21]pentacosa-1(21),2,4,6(25),15(22),16,19-heptaene (CID 145044035) is 3-fluoro-11,14,18,19,22-pentazapentacyclo[13.5.2.28,11.12,6.018,21]pentacosa-1(21),2,4,6(25),15(22),16,19-heptaene.
What is the SMILES notation for 3-fluoro-11,14,18,19,22-pentazapentacyclo[13.5.2.28,11.12,6.018,21]pentacosa-1(21),2,4,6(25),15(22),16,19-heptaene?
The canonical SMILES for 3-fluoro-11,14,18,19,22-pentazapentacyclo[13.5.2.28,11.12,6.018,21]pentacosa-1(21),2,4,6(25),15(22),16,19-heptaene is Fc1ccc2cc1-c1cnn3ccc(nc13)NCCN1CCC(CC1)C2.
What is the InChIKey of 3-fluoro-11,14,18,19,22-pentazapentacyclo[13.5.2.28,11.12,6.018,21]pentacosa-1(21),2,4,6(25),15(22),16,19-heptaene?
The InChIKey is RPYWQKMYWZZGPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22FN5/c21-18-2-1-15-11-14-3-7-25(8-4-14)10-6-22-19-5-9-26-20(24-19)17(13-23-26)16(18)12-15/h1-2,5,9,12-14H,3-4,6-8,10-11H2,(H,22,24).
What are the key properties of 3-fluoro-11,14,18,19,22-pentazapentacyclo[13.5.2.28,11.12,6.018,21]pentacosa-1(21),2,4,6(25),15(22),16,19-heptaene?
3-fluoro-11,14,18,19,22-pentazapentacyclo[13.5.2.28,11.12,6.018,21]pentacosa-1(21),2,4,6(25),15(22),16,19-heptaene has a molecular weight of 351.43 g/mol, XLogP of 3.22, 0 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-11,14,18,19,22-pentazapentacyclo[13.5.2.28,11.12,6.018,21]pentacosa-1(21),2,4,6(25),15(22),16,19-heptaene is sourced from PubChem (CID 145044035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).