4-(4-ethyl-3,3-dihydroxy-1,4,12-triazatetracyclo[7.6.1.05,16.010,15]hexadeca-5,7,9(16)-trien-12-yl)-1-(4-fluorophenyl)butan-1-one

C25H30FN3O3 — CID 177041318

IUPAC4-(4-ethyl-3,3-dihydroxy-1,4,12-triazatetracyclo[7.6.1.05,16.010,15]hexadeca-5,7,9(16)-trien-12-yl)-1-(4-fluorophenyl)butan-1-one
SMILESCCN1c2cccc3c2N(CC1(O)O)C1CCN(CCCC(=O)c2ccc(F)cc2)CC31
InChIInChI=1S/C25H30FN3O3/c1-2-29-22-6-3-5-19-20-15-27(13-4-7-23(30)17-8-10-18(26)11-9-17)14-12-21(20)28(24(19)22)16-25(29,31)32/h3,5-6,8-11,20-21,31-32H,2,4,7,12-16H2,1H3
InChIKeyJBBPVOSUTYTYCQ-UHFFFAOYSA-N
MW439.53 g/mol
LogP2.94
Rot. Bonds6

About 4-(4-ethyl-3,3-dihydroxy-1,4,12-triazatetracyclo[7.6.1.05,16.010,15]hexadeca-5,7,9(16)-trien-12-yl)-1-(4-fluorophenyl)butan-1-one

4-(4-ethyl-3,3-dihydroxy-1,4,12-triazatetracyclo[7.6.1.05,16.010,15]hexadeca-5,7,9(16)-trien-12-yl)-1-(4-fluorophenyl)butan-1-one (PubChem CID 177041318) has the molecular formula C25H30FN3O3 and a molecular weight of 439.53 g/mol. Its IUPAC name is 4-(4-ethyl-3,3-dihydroxy-1,4,12-triazatetracyclo[7.6.1.05,16.010,15]hexadeca-5,7,9(16)-trien-12-yl)-1-(4-fluorophenyl)butan-1-one.

Molecular Properties

Compound Name4-(4-ethyl-3,3-dihydroxy-1,4,12-triazatetracyclo[7.6.1.05,16.010,15]hexadeca-5,7,9(16)-trien-12-yl)-1-(4-fluorophenyl)butan-1-one
PubChem CID177041318
Molecular FormulaC25H30FN3O3
Molecular Weight439.53 g/mol
Exact Mass439.23
IUPAC Name4-(4-ethyl-3,3-dihydroxy-1,4,12-triazatetracyclo[7.6.1.05,16.010,15]hexadeca-5,7,9(16)-trien-12-yl)-1-(4-fluorophenyl)butan-1-one
SMILESCCN1c2cccc3c2N(CC1(O)O)C1CCN(CCCC(=O)c2ccc(F)cc2)CC31
InChIInChI=1S/C25H30FN3O3/c1-2-29-22-6-3-5-19-20-15-27(13-4-7-23(30)17-8-10-18(26)11-9-17)14-12-21(20)28(24(19)22)16-25(29,31)32/h3,5-6,8-11,20-21,31-32H,2,4,7,12-16H2,1H3
InChIKeyJBBPVOSUTYTYCQ-UHFFFAOYSA-N
XLogP2.94
TPSA67.25 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.53
LogP ≤ 52.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze 4-(4-ethyl-3,3-dihydroxy-1,4,12-triazatetracyclo[7.6.1.05,16.010,15]hexadeca-5,7,9(16)-trien-12-yl)-1-(4-fluorophenyl)butan-1-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-(4-ethyl-3,3-dihydroxy-1,4,12-triazatetracyclo[7.6.1.05,16.010,15]hexadeca-5,7,9(16)-trien-12-yl)-1-(4-fluorophenyl)butan-1-one?
The IUPAC name of 4-(4-ethyl-3,3-dihydroxy-1,4,12-triazatetracyclo[7.6.1.05,16.010,15]hexadeca-5,7,9(16)-trien-12-yl)-1-(4-fluorophenyl)butan-1-one (CID 177041318) is 4-(4-ethyl-3,3-dihydroxy-1,4,12-triazatetracyclo[7.6.1.05,16.010,15]hexadeca-5,7,9(16)-trien-12-yl)-1-(4-fluorophenyl)butan-1-one.
What is the SMILES notation for 4-(4-ethyl-3,3-dihydroxy-1,4,12-triazatetracyclo[7.6.1.05,16.010,15]hexadeca-5,7,9(16)-trien-12-yl)-1-(4-fluorophenyl)butan-1-one?
The canonical SMILES for 4-(4-ethyl-3,3-dihydroxy-1,4,12-triazatetracyclo[7.6.1.05,16.010,15]hexadeca-5,7,9(16)-trien-12-yl)-1-(4-fluorophenyl)butan-1-one is CCN1c2cccc3c2N(CC1(O)O)C1CCN(CCCC(=O)c2ccc(F)cc2)CC31.
What is the InChIKey of 4-(4-ethyl-3,3-dihydroxy-1,4,12-triazatetracyclo[7.6.1.05,16.010,15]hexadeca-5,7,9(16)-trien-12-yl)-1-(4-fluorophenyl)butan-1-one?
The InChIKey is JBBPVOSUTYTYCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30FN3O3/c1-2-29-22-6-3-5-19-20-15-27(13-4-7-23(30)17-8-10-18(26)11-9-17)14-12-21(20)28(24(19)22)16-25(29,31)32/h3,5-6,8-11,20-21,31-32H,2,4,7,12-16H2,1H3.
What are the key properties of 4-(4-ethyl-3,3-dihydroxy-1,4,12-triazatetracyclo[7.6.1.05,16.010,15]hexadeca-5,7,9(16)-trien-12-yl)-1-(4-fluorophenyl)butan-1-one?
4-(4-ethyl-3,3-dihydroxy-1,4,12-triazatetracyclo[7.6.1.05,16.010,15]hexadeca-5,7,9(16)-trien-12-yl)-1-(4-fluorophenyl)butan-1-one has a molecular weight of 439.53 g/mol, XLogP of 2.94, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-ethyl-3,3-dihydroxy-1,4,12-triazatetracyclo[7.6.1.05,16.010,15]hexadeca-5,7,9(16)-trien-12-yl)-1-(4-fluorophenyl)butan-1-one is sourced from PubChem (CID 177041318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).