4-(4,15-dimethyl-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

C25H30FN3O — CID 123615300

IUPAC4-(4,15-dimethyl-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
SMILESCN1CCN2c3c(cccc31)C1CN(CCCC(=O)c3ccc(F)cc3)CCC12C
InChIInChI=1S/C25H30FN3O/c1-25-12-14-28(13-4-7-23(30)18-8-10-19(26)11-9-18)17-21(25)20-5-3-6-22-24(20)29(25)16-15-27(22)2/h3,5-6,8-11,21H,4,7,12-17H2,1-2H3
InChIKeyIECNHIWKAFRVDY-UHFFFAOYSA-N
MW407.53 g/mol
LogP4.31
Rot. Bonds5

About 4-(4,15-dimethyl-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-(4,15-dimethyl-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 123615300) has the molecular formula C25H30FN3O and a molecular weight of 407.53 g/mol. Its IUPAC name is 4-(4,15-dimethyl-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-(4,15-dimethyl-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 CID123615300
Molecular FormulaC25H30FN3O
Molecular Weight407.53 g/mol
Exact Mass407.24
IUPAC Name4-(4,15-dimethyl-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
SMILESCN1CCN2c3c(cccc31)C1CN(CCCC(=O)c3ccc(F)cc3)CCC12C
InChIInChI=1S/C25H30FN3O/c1-25-12-14-28(13-4-7-23(30)18-8-10-19(26)11-9-18)17-21(25)20-5-3-6-22-24(20)29(25)16-15-27(22)2/h3,5-6,8-11,21H,4,7,12-17H2,1-2H3
InChIKeyIECNHIWKAFRVDY-UHFFFAOYSA-N
XLogP4.31
TPSA26.79 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.53
LogP ≤ 54.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 4-(4,15-dimethyl-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-(4,15-dimethyl-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-(4,15-dimethyl-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 123615300) is 4-(4,15-dimethyl-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-(4,15-dimethyl-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-(4,15-dimethyl-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 CN1CCN2c3c(cccc31)C1CN(CCCC(=O)c3ccc(F)cc3)CCC12C.
What is the InChIKey of 4-(4,15-dimethyl-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 IECNHIWKAFRVDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30FN3O/c1-25-12-14-28(13-4-7-23(30)18-8-10-19(26)11-9-18)17-21(25)20-5-3-6-22-24(20)29(25)16-15-27(22)2/h3,5-6,8-11,21H,4,7,12-17H2,1-2H3.
What are the key properties of 4-(4,15-dimethyl-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-(4,15-dimethyl-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 407.53 g/mol, XLogP of 4.31, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4,15-dimethyl-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 123615300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).