5-(9,16-diazatetracyclo[10.3.1.02,10.03,8]hexadeca-2(10),3,5,7-tetraen-16-yl)-1-(4-fluorophenyl)pentan-1-one;oxalic acid

C27H29FN2O5 — CID 70097482

IUPAC5-(9,16-diazatetracyclo[10.3.1.02,10.03,8]hexadeca-2(10),3,5,7-tetraen-16-yl)-1-(4-fluorophenyl)pentan-1-one;oxalic acid
SMILESO=C(CCCCN1C2CCCC1c1c([nH]c3ccccc13)C2)c1ccc(F)cc1.O=C(O)C(=O)O
InChIInChI=1S/C25H27FN2O.C2H2O4/c26-18-13-11-17(12-14-18)24(29)10-3-4-15-28-19-6-5-9-23(28)25-20-7-1-2-8-21(20)27-22(25)16-19;3-1(4)2(5)6/h1-2,7-8,11-14,19,23,27H,3-6,9-10,15-16H2;(H,3,4)(H,5,6)
InChIKeyNQKYDPJVAZJXPJ-UHFFFAOYSA-N
MW480.54 g/mol
LogP4.97
Rot. Bonds6

About 5-(9,16-diazatetracyclo[10.3.1.02,10.03,8]hexadeca-2(10),3,5,7-tetraen-16-yl)-1-(4-fluorophenyl)pentan-1-one;oxalic acid

5-(9,16-diazatetracyclo[10.3.1.02,10.03,8]hexadeca-2(10),3,5,7-tetraen-16-yl)-1-(4-fluorophenyl)pentan-1-one;oxalic acid (PubChem CID 70097482) has the molecular formula C27H29FN2O5 and a molecular weight of 480.54 g/mol. Its IUPAC name is 5-(9,16-diazatetracyclo[10.3.1.02,10.03,8]hexadeca-2(10),3,5,7-tetraen-16-yl)-1-(4-fluorophenyl)pentan-1-one;oxalic acid.

Molecular Properties

Compound Name5-(9,16-diazatetracyclo[10.3.1.02,10.03,8]hexadeca-2(10),3,5,7-tetraen-16-yl)-1-(4-fluorophenyl)pentan-1-one;oxalic acid
PubChem CID70097482
Molecular FormulaC27H29FN2O5
Molecular Weight480.54 g/mol
Exact Mass480.21
IUPAC Name5-(9,16-diazatetracyclo[10.3.1.02,10.03,8]hexadeca-2(10),3,5,7-tetraen-16-yl)-1-(4-fluorophenyl)pentan-1-one;oxalic acid
SMILESO=C(CCCCN1C2CCCC1c1c([nH]c3ccccc13)C2)c1ccc(F)cc1.O=C(O)C(=O)O
InChIInChI=1S/C25H27FN2O.C2H2O4/c26-18-13-11-17(12-14-18)24(29)10-3-4-15-28-19-6-5-9-23(28)25-20-7-1-2-8-21(20)27-22(25)16-19;3-1(4)2(5)6/h1-2,7-8,11-14,19,23,27H,3-6,9-10,15-16H2;(H,3,4)(H,5,6)
InChIKeyNQKYDPJVAZJXPJ-UHFFFAOYSA-N
XLogP4.97
TPSA110.70 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.54
LogP ≤ 54.97
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 5-(9,16-diazatetracyclo[10.3.1.02,10.03,8]hexadeca-2(10),3,5,7-tetraen-16-yl)-1-(4-fluorophenyl)pentan-1-one;oxalic acid?
The IUPAC name of 5-(9,16-diazatetracyclo[10.3.1.02,10.03,8]hexadeca-2(10),3,5,7-tetraen-16-yl)-1-(4-fluorophenyl)pentan-1-one;oxalic acid (CID 70097482) is 5-(9,16-diazatetracyclo[10.3.1.02,10.03,8]hexadeca-2(10),3,5,7-tetraen-16-yl)-1-(4-fluorophenyl)pentan-1-one;oxalic acid.
What is the SMILES notation for 5-(9,16-diazatetracyclo[10.3.1.02,10.03,8]hexadeca-2(10),3,5,7-tetraen-16-yl)-1-(4-fluorophenyl)pentan-1-one;oxalic acid?
The canonical SMILES for 5-(9,16-diazatetracyclo[10.3.1.02,10.03,8]hexadeca-2(10),3,5,7-tetraen-16-yl)-1-(4-fluorophenyl)pentan-1-one;oxalic acid is O=C(CCCCN1C2CCCC1c1c([nH]c3ccccc13)C2)c1ccc(F)cc1.O=C(O)C(=O)O.
What is the InChIKey of 5-(9,16-diazatetracyclo[10.3.1.02,10.03,8]hexadeca-2(10),3,5,7-tetraen-16-yl)-1-(4-fluorophenyl)pentan-1-one;oxalic acid?
The InChIKey is NQKYDPJVAZJXPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27FN2O.C2H2O4/c26-18-13-11-17(12-14-18)24(29)10-3-4-15-28-19-6-5-9-23(28)25-20-7-1-2-8-21(20)27-22(25)16-19;3-1(4)2(5)6/h1-2,7-8,11-14,19,23,27H,3-6,9-10,15-16H2;(H,3,4)(H,5,6).
What are the key properties of 5-(9,16-diazatetracyclo[10.3.1.02,10.03,8]hexadeca-2(10),3,5,7-tetraen-16-yl)-1-(4-fluorophenyl)pentan-1-one;oxalic acid?
5-(9,16-diazatetracyclo[10.3.1.02,10.03,8]hexadeca-2(10),3,5,7-tetraen-16-yl)-1-(4-fluorophenyl)pentan-1-one;oxalic acid has a molecular weight of 480.54 g/mol, XLogP of 4.97, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(9,16-diazatetracyclo[10.3.1.02,10.03,8]hexadeca-2(10),3,5,7-tetraen-16-yl)-1-(4-fluorophenyl)pentan-1-one;oxalic acid is sourced from PubChem (CID 70097482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).