12-[4-(4-fluorophenyl)-4-oxobutyl]-2,2,4,10-tetramethyl-1,4,12-triazatetracyclo[7.6.1.05,16.010,15]hexadeca-5,7,9(16)-trien-3-one

C27H32FN3O2 — CID 169080029

IUPAC12-[4-(4-fluorophenyl)-4-oxobutyl]-2,2,4,10-tetramethyl-1,4,12-triazatetracyclo[7.6.1.05,16.010,15]hexadeca-5,7,9(16)-trien-3-one
SMILESCN1C(=O)C(C)(C)N2c3c1cccc3C1(C)CN(CCCC(=O)c3ccc(F)cc3)CCC21
InChIInChI=1S/C27H32FN3O2/c1-26(2)25(33)29(4)21-8-5-7-20-24(21)31(26)23-14-16-30(17-27(20,23)3)15-6-9-22(32)18-10-12-19(28)13-11-18/h5,7-8,10-13,23H,6,9,14-17H2,1-4H3
InChIKeyHWSNOHKXHZEFNL-UHFFFAOYSA-N
MW449.57 g/mol
LogP4.40
Rot. Bonds5

About 12-[4-(4-fluorophenyl)-4-oxobutyl]-2,2,4,10-tetramethyl-1,4,12-triazatetracyclo[7.6.1.05,16.010,15]hexadeca-5,7,9(16)-trien-3-one

12-[4-(4-fluorophenyl)-4-oxobutyl]-2,2,4,10-tetramethyl-1,4,12-triazatetracyclo[7.6.1.05,16.010,15]hexadeca-5,7,9(16)-trien-3-one (PubChem CID 169080029) has the molecular formula C27H32FN3O2 and a molecular weight of 449.57 g/mol. Its IUPAC name is 12-[4-(4-fluorophenyl)-4-oxobutyl]-2,2,4,10-tetramethyl-1,4,12-triazatetracyclo[7.6.1.05,16.010,15]hexadeca-5,7,9(16)-trien-3-one.

Molecular Properties

Compound Name12-[4-(4-fluorophenyl)-4-oxobutyl]-2,2,4,10-tetramethyl-1,4,12-triazatetracyclo[7.6.1.05,16.010,15]hexadeca-5,7,9(16)-trien-3-one
PubChem CID169080029
Molecular FormulaC27H32FN3O2
Molecular Weight449.57 g/mol
Exact Mass449.25
IUPAC Name12-[4-(4-fluorophenyl)-4-oxobutyl]-2,2,4,10-tetramethyl-1,4,12-triazatetracyclo[7.6.1.05,16.010,15]hexadeca-5,7,9(16)-trien-3-one
SMILESCN1C(=O)C(C)(C)N2c3c1cccc3C1(C)CN(CCCC(=O)c3ccc(F)cc3)CCC21
InChIInChI=1S/C27H32FN3O2/c1-26(2)25(33)29(4)21-8-5-7-20-24(21)31(26)23-14-16-30(17-27(20,23)3)15-6-9-22(32)18-10-12-19(28)13-11-18/h5,7-8,10-13,23H,6,9,14-17H2,1-4H3
InChIKeyHWSNOHKXHZEFNL-UHFFFAOYSA-N
XLogP4.40
TPSA43.86 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.57
LogP ≤ 54.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 12-[4-(4-fluorophenyl)-4-oxobutyl]-2,2,4,10-tetramethyl-1,4,12-triazatetracyclo[7.6.1.05,16.010,15]hexadeca-5,7,9(16)-trien-3-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 12-[4-(4-fluorophenyl)-4-oxobutyl]-2,2,4,10-tetramethyl-1,4,12-triazatetracyclo[7.6.1.05,16.010,15]hexadeca-5,7,9(16)-trien-3-one?
The IUPAC name of 12-[4-(4-fluorophenyl)-4-oxobutyl]-2,2,4,10-tetramethyl-1,4,12-triazatetracyclo[7.6.1.05,16.010,15]hexadeca-5,7,9(16)-trien-3-one (CID 169080029) is 12-[4-(4-fluorophenyl)-4-oxobutyl]-2,2,4,10-tetramethyl-1,4,12-triazatetracyclo[7.6.1.05,16.010,15]hexadeca-5,7,9(16)-trien-3-one.
What is the SMILES notation for 12-[4-(4-fluorophenyl)-4-oxobutyl]-2,2,4,10-tetramethyl-1,4,12-triazatetracyclo[7.6.1.05,16.010,15]hexadeca-5,7,9(16)-trien-3-one?
The canonical SMILES for 12-[4-(4-fluorophenyl)-4-oxobutyl]-2,2,4,10-tetramethyl-1,4,12-triazatetracyclo[7.6.1.05,16.010,15]hexadeca-5,7,9(16)-trien-3-one is CN1C(=O)C(C)(C)N2c3c1cccc3C1(C)CN(CCCC(=O)c3ccc(F)cc3)CCC21.
What is the InChIKey of 12-[4-(4-fluorophenyl)-4-oxobutyl]-2,2,4,10-tetramethyl-1,4,12-triazatetracyclo[7.6.1.05,16.010,15]hexadeca-5,7,9(16)-trien-3-one?
The InChIKey is HWSNOHKXHZEFNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32FN3O2/c1-26(2)25(33)29(4)21-8-5-7-20-24(21)31(26)23-14-16-30(17-27(20,23)3)15-6-9-22(32)18-10-12-19(28)13-11-18/h5,7-8,10-13,23H,6,9,14-17H2,1-4H3.
What are the key properties of 12-[4-(4-fluorophenyl)-4-oxobutyl]-2,2,4,10-tetramethyl-1,4,12-triazatetracyclo[7.6.1.05,16.010,15]hexadeca-5,7,9(16)-trien-3-one?
12-[4-(4-fluorophenyl)-4-oxobutyl]-2,2,4,10-tetramethyl-1,4,12-triazatetracyclo[7.6.1.05,16.010,15]hexadeca-5,7,9(16)-trien-3-one has a molecular weight of 449.57 g/mol, XLogP of 4.40, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 12-[4-(4-fluorophenyl)-4-oxobutyl]-2,2,4,10-tetramethyl-1,4,12-triazatetracyclo[7.6.1.05,16.010,15]hexadeca-5,7,9(16)-trien-3-one is sourced from PubChem (CID 169080029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).