15-[3-(4-fluorophenoxy)propyl]-9,15-diazatetracyclo[10.2.1.02,10.03,8]pentadeca-2(10),3,5,7-tetraene;oxalic acid

C24H25FN2O5 — CID 19791531

IUPAC15-[3-(4-fluorophenoxy)propyl]-9,15-diazatetracyclo[10.2.1.02,10.03,8]pentadeca-2(10),3,5,7-tetraene;oxalic acid
SMILESFc1ccc(OCCCN2C3CCC2c2c([nH]c4ccccc24)C3)cc1.O=C(O)C(=O)O
InChIInChI=1S/C22H23FN2O.C2H2O4/c23-15-6-9-17(10-7-15)26-13-3-12-25-16-8-11-21(25)22-18-4-1-2-5-19(18)24-20(22)14-16;3-1(4)2(5)6/h1-2,4-7,9-10,16,21,24H,3,8,11-14H2;(H,3,4)(H,5,6)
InChIKeyWGOHOUFQHROUJZ-UHFFFAOYSA-N
MW440.47 g/mol
LogP3.99
Rot. Bonds5

About 15-[3-(4-fluorophenoxy)propyl]-9,15-diazatetracyclo[10.2.1.02,10.03,8]pentadeca-2(10),3,5,7-tetraene;oxalic acid

15-[3-(4-fluorophenoxy)propyl]-9,15-diazatetracyclo[10.2.1.02,10.03,8]pentadeca-2(10),3,5,7-tetraene;oxalic acid (PubChem CID 19791531) has the molecular formula C24H25FN2O5 and a molecular weight of 440.47 g/mol. Its IUPAC name is 15-[3-(4-fluorophenoxy)propyl]-9,15-diazatetracyclo[10.2.1.02,10.03,8]pentadeca-2(10),3,5,7-tetraene;oxalic acid.

Molecular Properties

Compound Name15-[3-(4-fluorophenoxy)propyl]-9,15-diazatetracyclo[10.2.1.02,10.03,8]pentadeca-2(10),3,5,7-tetraene;oxalic acid
PubChem CID19791531
Molecular FormulaC24H25FN2O5
Molecular Weight440.47 g/mol
Exact Mass440.17
IUPAC Name15-[3-(4-fluorophenoxy)propyl]-9,15-diazatetracyclo[10.2.1.02,10.03,8]pentadeca-2(10),3,5,7-tetraene;oxalic acid
SMILESFc1ccc(OCCCN2C3CCC2c2c([nH]c4ccccc24)C3)cc1.O=C(O)C(=O)O
InChIInChI=1S/C22H23FN2O.C2H2O4/c23-15-6-9-17(10-7-15)26-13-3-12-25-16-8-11-21(25)22-18-4-1-2-5-19(18)24-20(22)14-16;3-1(4)2(5)6/h1-2,4-7,9-10,16,21,24H,3,8,11-14H2;(H,3,4)(H,5,6)
InChIKeyWGOHOUFQHROUJZ-UHFFFAOYSA-N
XLogP3.99
TPSA102.86 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.47
LogP ≤ 53.99
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 15-[3-(4-fluorophenoxy)propyl]-9,15-diazatetracyclo[10.2.1.02,10.03,8]pentadeca-2(10),3,5,7-tetraene;oxalic acid?
The IUPAC name of 15-[3-(4-fluorophenoxy)propyl]-9,15-diazatetracyclo[10.2.1.02,10.03,8]pentadeca-2(10),3,5,7-tetraene;oxalic acid (CID 19791531) is 15-[3-(4-fluorophenoxy)propyl]-9,15-diazatetracyclo[10.2.1.02,10.03,8]pentadeca-2(10),3,5,7-tetraene;oxalic acid.
What is the SMILES notation for 15-[3-(4-fluorophenoxy)propyl]-9,15-diazatetracyclo[10.2.1.02,10.03,8]pentadeca-2(10),3,5,7-tetraene;oxalic acid?
The canonical SMILES for 15-[3-(4-fluorophenoxy)propyl]-9,15-diazatetracyclo[10.2.1.02,10.03,8]pentadeca-2(10),3,5,7-tetraene;oxalic acid is Fc1ccc(OCCCN2C3CCC2c2c([nH]c4ccccc24)C3)cc1.O=C(O)C(=O)O.
What is the InChIKey of 15-[3-(4-fluorophenoxy)propyl]-9,15-diazatetracyclo[10.2.1.02,10.03,8]pentadeca-2(10),3,5,7-tetraene;oxalic acid?
The InChIKey is WGOHOUFQHROUJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23FN2O.C2H2O4/c23-15-6-9-17(10-7-15)26-13-3-12-25-16-8-11-21(25)22-18-4-1-2-5-19(18)24-20(22)14-16;3-1(4)2(5)6/h1-2,4-7,9-10,16,21,24H,3,8,11-14H2;(H,3,4)(H,5,6).
What are the key properties of 15-[3-(4-fluorophenoxy)propyl]-9,15-diazatetracyclo[10.2.1.02,10.03,8]pentadeca-2(10),3,5,7-tetraene;oxalic acid?
15-[3-(4-fluorophenoxy)propyl]-9,15-diazatetracyclo[10.2.1.02,10.03,8]pentadeca-2(10),3,5,7-tetraene;oxalic acid has a molecular weight of 440.47 g/mol, XLogP of 3.99, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 15-[3-(4-fluorophenoxy)propyl]-9,15-diazatetracyclo[10.2.1.02,10.03,8]pentadeca-2(10),3,5,7-tetraene;oxalic acid is sourced from PubChem (CID 19791531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).