12-[[2-(4-fluorophenyl)imidazol-1-yl]methyl]-1-azatetracyclo[7.6.1.05,16.010,15]hexadeca-5(16),6,8,10(15)-tetraen-11-one

C25H22FN3O — CID 138672934

IUPAC12-[[2-(4-fluorophenyl)imidazol-1-yl]methyl]-1-azatetracyclo[7.6.1.05,16.010,15]hexadeca-5(16),6,8,10(15)-tetraen-11-one
SMILESO=C1c2c(n3c4c(cccc24)CCC3)CCC1Cn1ccnc1-c1ccc(F)cc1
InChIInChI=1S/C25H22FN3O/c26-19-9-6-17(7-10-19)25-27-12-14-28(25)15-18-8-11-21-22(24(18)30)20-5-1-3-16-4-2-13-29(21)23(16)20/h1,3,5-7,9-10,12,14,18H,2,4,8,11,13,15H2
InChIKeyHZJUIXXWQZPSQX-UHFFFAOYSA-N
MW399.47 g/mol
LogP5.04
Rot. Bonds3

About 12-[[2-(4-fluorophenyl)imidazol-1-yl]methyl]-1-azatetracyclo[7.6.1.05,16.010,15]hexadeca-5(16),6,8,10(15)-tetraen-11-one

12-[[2-(4-fluorophenyl)imidazol-1-yl]methyl]-1-azatetracyclo[7.6.1.05,16.010,15]hexadeca-5(16),6,8,10(15)-tetraen-11-one (PubChem CID 138672934) has the molecular formula C25H22FN3O and a molecular weight of 399.47 g/mol. Its IUPAC name is 12-[[2-(4-fluorophenyl)imidazol-1-yl]methyl]-1-azatetracyclo[7.6.1.05,16.010,15]hexadeca-5(16),6,8,10(15)-tetraen-11-one.

Molecular Properties

Compound Name12-[[2-(4-fluorophenyl)imidazol-1-yl]methyl]-1-azatetracyclo[7.6.1.05,16.010,15]hexadeca-5(16),6,8,10(15)-tetraen-11-one
PubChem CID138672934
Molecular FormulaC25H22FN3O
Molecular Weight399.47 g/mol
Exact Mass399.17
IUPAC Name12-[[2-(4-fluorophenyl)imidazol-1-yl]methyl]-1-azatetracyclo[7.6.1.05,16.010,15]hexadeca-5(16),6,8,10(15)-tetraen-11-one
SMILESO=C1c2c(n3c4c(cccc24)CCC3)CCC1Cn1ccnc1-c1ccc(F)cc1
InChIInChI=1S/C25H22FN3O/c26-19-9-6-17(7-10-19)25-27-12-14-28(25)15-18-8-11-21-22(24(18)30)20-5-1-3-16-4-2-13-29(21)23(16)20/h1,3,5-7,9-10,12,14,18H,2,4,8,11,13,15H2
InChIKeyHZJUIXXWQZPSQX-UHFFFAOYSA-N
XLogP5.04
TPSA39.82 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500399.47
LogP ≤ 55.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 12-[[2-(4-fluorophenyl)imidazol-1-yl]methyl]-1-azatetracyclo[7.6.1.05,16.010,15]hexadeca-5(16),6,8,10(15)-tetraen-11-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 12-[[2-(4-fluorophenyl)imidazol-1-yl]methyl]-1-azatetracyclo[7.6.1.05,16.010,15]hexadeca-5(16),6,8,10(15)-tetraen-11-one?
The IUPAC name of 12-[[2-(4-fluorophenyl)imidazol-1-yl]methyl]-1-azatetracyclo[7.6.1.05,16.010,15]hexadeca-5(16),6,8,10(15)-tetraen-11-one (CID 138672934) is 12-[[2-(4-fluorophenyl)imidazol-1-yl]methyl]-1-azatetracyclo[7.6.1.05,16.010,15]hexadeca-5(16),6,8,10(15)-tetraen-11-one.
What is the SMILES notation for 12-[[2-(4-fluorophenyl)imidazol-1-yl]methyl]-1-azatetracyclo[7.6.1.05,16.010,15]hexadeca-5(16),6,8,10(15)-tetraen-11-one?
The canonical SMILES for 12-[[2-(4-fluorophenyl)imidazol-1-yl]methyl]-1-azatetracyclo[7.6.1.05,16.010,15]hexadeca-5(16),6,8,10(15)-tetraen-11-one is O=C1c2c(n3c4c(cccc24)CCC3)CCC1Cn1ccnc1-c1ccc(F)cc1.
What is the InChIKey of 12-[[2-(4-fluorophenyl)imidazol-1-yl]methyl]-1-azatetracyclo[7.6.1.05,16.010,15]hexadeca-5(16),6,8,10(15)-tetraen-11-one?
The InChIKey is HZJUIXXWQZPSQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22FN3O/c26-19-9-6-17(7-10-19)25-27-12-14-28(25)15-18-8-11-21-22(24(18)30)20-5-1-3-16-4-2-13-29(21)23(16)20/h1,3,5-7,9-10,12,14,18H,2,4,8,11,13,15H2.
What are the key properties of 12-[[2-(4-fluorophenyl)imidazol-1-yl]methyl]-1-azatetracyclo[7.6.1.05,16.010,15]hexadeca-5(16),6,8,10(15)-tetraen-11-one?
12-[[2-(4-fluorophenyl)imidazol-1-yl]methyl]-1-azatetracyclo[7.6.1.05,16.010,15]hexadeca-5(16),6,8,10(15)-tetraen-11-one has a molecular weight of 399.47 g/mol, XLogP of 5.04, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 12-[[2-(4-fluorophenyl)imidazol-1-yl]methyl]-1-azatetracyclo[7.6.1.05,16.010,15]hexadeca-5(16),6,8,10(15)-tetraen-11-one is sourced from PubChem (CID 138672934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).