1-(4-fluorophenyl)-4-[(10R,15S)-1,4,12-triazatetracyclo[7.6.1.05,16.010,15]hexadeca-5,7,9(16)-trien-12-yl]butan-1-one

C23H26FN3O — CID 21302486

IUPAC1-(4-fluorophenyl)-4-[(10R,15S)-1,4,12-triazatetracyclo[7.6.1.05,16.010,15]hexadeca-5,7,9(16)-trien-12-yl]butan-1-one
SMILESO=C(CCCN1CC[C@H]2[C@@H](C1)c1cccc3c1N2CCN3)c1ccc(F)cc1
InChIInChI=1S/C23H26FN3O/c24-17-8-6-16(7-9-17)22(28)5-2-12-26-13-10-21-19(15-26)18-3-1-4-20-23(18)27(21)14-11-25-20/h1,3-4,6-9,19,21,25H,2,5,10-15H2/t19-,21-/m0/s1
InChIKeyWPJSNLWFVMFFSG-FPOVZHCZSA-N
MW379.48 g/mol
LogP3.89
Rot. Bonds5

About 1-(4-fluorophenyl)-4-[(10R,15S)-1,4,12-triazatetracyclo[7.6.1.05,16.010,15]hexadeca-5,7,9(16)-trien-12-yl]butan-1-one

1-(4-fluorophenyl)-4-[(10R,15S)-1,4,12-triazatetracyclo[7.6.1.05,16.010,15]hexadeca-5,7,9(16)-trien-12-yl]butan-1-one (PubChem CID 21302486) has the molecular formula C23H26FN3O and a molecular weight of 379.48 g/mol. Its IUPAC name is 1-(4-fluorophenyl)-4-[(10R,15S)-1,4,12-triazatetracyclo[7.6.1.05,16.010,15]hexadeca-5,7,9(16)-trien-12-yl]butan-1-one.

Molecular Properties

Compound Name1-(4-fluorophenyl)-4-[(10R,15S)-1,4,12-triazatetracyclo[7.6.1.05,16.010,15]hexadeca-5,7,9(16)-trien-12-yl]butan-1-one
PubChem CID21302486
Molecular FormulaC23H26FN3O
Molecular Weight379.48 g/mol
Exact Mass379.21
IUPAC Name1-(4-fluorophenyl)-4-[(10R,15S)-1,4,12-triazatetracyclo[7.6.1.05,16.010,15]hexadeca-5,7,9(16)-trien-12-yl]butan-1-one
SMILESO=C(CCCN1CC[C@H]2[C@@H](C1)c1cccc3c1N2CCN3)c1ccc(F)cc1
InChIInChI=1S/C23H26FN3O/c24-17-8-6-16(7-9-17)22(28)5-2-12-26-13-10-21-19(15-26)18-3-1-4-20-23(18)27(21)14-11-25-20/h1,3-4,6-9,19,21,25H,2,5,10-15H2/t19-,21-/m0/s1
InChIKeyWPJSNLWFVMFFSG-FPOVZHCZSA-N
XLogP3.89
TPSA35.58 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.48
LogP ≤ 53.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 1-(4-fluorophenyl)-4-[(10R,15S)-1,4,12-triazatetracyclo[7.6.1.05,16.010,15]hexadeca-5,7,9(16)-trien-12-yl]butan-1-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-(4-fluorophenyl)-4-[(10R,15S)-1,4,12-triazatetracyclo[7.6.1.05,16.010,15]hexadeca-5,7,9(16)-trien-12-yl]butan-1-one?
The IUPAC name of 1-(4-fluorophenyl)-4-[(10R,15S)-1,4,12-triazatetracyclo[7.6.1.05,16.010,15]hexadeca-5,7,9(16)-trien-12-yl]butan-1-one (CID 21302486) is 1-(4-fluorophenyl)-4-[(10R,15S)-1,4,12-triazatetracyclo[7.6.1.05,16.010,15]hexadeca-5,7,9(16)-trien-12-yl]butan-1-one.
What is the SMILES notation for 1-(4-fluorophenyl)-4-[(10R,15S)-1,4,12-triazatetracyclo[7.6.1.05,16.010,15]hexadeca-5,7,9(16)-trien-12-yl]butan-1-one?
The canonical SMILES for 1-(4-fluorophenyl)-4-[(10R,15S)-1,4,12-triazatetracyclo[7.6.1.05,16.010,15]hexadeca-5,7,9(16)-trien-12-yl]butan-1-one is O=C(CCCN1CC[C@H]2[C@@H](C1)c1cccc3c1N2CCN3)c1ccc(F)cc1.
What is the InChIKey of 1-(4-fluorophenyl)-4-[(10R,15S)-1,4,12-triazatetracyclo[7.6.1.05,16.010,15]hexadeca-5,7,9(16)-trien-12-yl]butan-1-one?
The InChIKey is WPJSNLWFVMFFSG-FPOVZHCZSA-N. The full InChI is InChI=1S/C23H26FN3O/c24-17-8-6-16(7-9-17)22(28)5-2-12-26-13-10-21-19(15-26)18-3-1-4-20-23(18)27(21)14-11-25-20/h1,3-4,6-9,19,21,25H,2,5,10-15H2/t19-,21-/m0/s1.
What are the key properties of 1-(4-fluorophenyl)-4-[(10R,15S)-1,4,12-triazatetracyclo[7.6.1.05,16.010,15]hexadeca-5,7,9(16)-trien-12-yl]butan-1-one?
1-(4-fluorophenyl)-4-[(10R,15S)-1,4,12-triazatetracyclo[7.6.1.05,16.010,15]hexadeca-5,7,9(16)-trien-12-yl]butan-1-one has a molecular weight of 379.48 g/mol, XLogP of 3.89, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-fluorophenyl)-4-[(10R,15S)-1,4,12-triazatetracyclo[7.6.1.05,16.010,15]hexadeca-5,7,9(16)-trien-12-yl]butan-1-one is sourced from PubChem (CID 21302486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).