3-fluoro-14-oxa-7,11,18,19,22-pentazapentacyclo[13.5.2.28,11.12,6.018,21]pentacosa-1(21),2,4,6(25),15(22),16,19-heptaene

C19H20FN5O — CID 118975170

IUPAC3-fluoro-14-oxa-7,11,18,19,22-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)OCCN1CCC(CC1)N2
InChIInChI=1S/C19H20FN5O/c20-17-2-1-14-11-15(17)16-12-21-25-8-5-18(23-19(16)25)26-10-9-24-6-3-13(22-14)4-7-24/h1-2,5,8,11-13,22H,3-4,6-7,9-10H2
InChIKeyRYRDEHUYNYQVOQ-UHFFFAOYSA-N
MW353.40 g/mol
LogP2.80
Rot. Bonds

About 3-fluoro-14-oxa-7,11,18,19,22-pentazapentacyclo[13.5.2.28,11.12,6.018,21]pentacosa-1(21),2,4,6(25),15(22),16,19-heptaene

3-fluoro-14-oxa-7,11,18,19,22-pentazapentacyclo[13.5.2.28,11.12,6.018,21]pentacosa-1(21),2,4,6(25),15(22),16,19-heptaene (PubChem CID 118975170) has the molecular formula C19H20FN5O and a molecular weight of 353.40 g/mol. Its IUPAC name is 3-fluoro-14-oxa-7,11,18,19,22-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-14-oxa-7,11,18,19,22-pentazapentacyclo[13.5.2.28,11.12,6.018,21]pentacosa-1(21),2,4,6(25),15(22),16,19-heptaene
PubChem CID118975170
Molecular FormulaC19H20FN5O
Molecular Weight353.40 g/mol
Exact Mass353.17
IUPAC Name3-fluoro-14-oxa-7,11,18,19,22-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)OCCN1CCC(CC1)N2
InChIInChI=1S/C19H20FN5O/c20-17-2-1-14-11-15(17)16-12-21-25-8-5-18(23-19(16)25)26-10-9-24-6-3-13(22-14)4-7-24/h1-2,5,8,11-13,22H,3-4,6-7,9-10H2
InChIKeyRYRDEHUYNYQVOQ-UHFFFAOYSA-N
XLogP2.80
TPSA54.69 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.40
LogP ≤ 52.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 3-fluoro-14-oxa-7,11,18,19,22-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-14-oxa-7,11,18,19,22-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-14-oxa-7,11,18,19,22-pentazapentacyclo[13.5.2.28,11.12,6.018,21]pentacosa-1(21),2,4,6(25),15(22),16,19-heptaene (CID 118975170) is 3-fluoro-14-oxa-7,11,18,19,22-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-14-oxa-7,11,18,19,22-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-14-oxa-7,11,18,19,22-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)OCCN1CCC(CC1)N2.
What is the InChIKey of 3-fluoro-14-oxa-7,11,18,19,22-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 RYRDEHUYNYQVOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20FN5O/c20-17-2-1-14-11-15(17)16-12-21-25-8-5-18(23-19(16)25)26-10-9-24-6-3-13(22-14)4-7-24/h1-2,5,8,11-13,22H,3-4,6-7,9-10H2.
What are the key properties of 3-fluoro-14-oxa-7,11,18,19,22-pentazapentacyclo[13.5.2.28,11.12,6.018,21]pentacosa-1(21),2,4,6(25),15(22),16,19-heptaene?
3-fluoro-14-oxa-7,11,18,19,22-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 353.40 g/mol, XLogP of 2.80, 0 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-14-oxa-7,11,18,19,22-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 118975170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).