12-(4-fluorophenyl)-4-(2-hydroxypropanoyl)-2-methyl-14-propan-2-yl-4,7-diaza-1,11-diazoniatetracyclo[7.6.0.02,7.011,15]pentadeca-1(15),9,11,13-tetraen-8-one

C24H27FN4O3+2 — CID 123784755

IUPAC12-(4-fluorophenyl)-4-(2-hydroxypropanoyl)-2-methyl-14-propan-2-yl-4,7-diaza-1,11-diazoniatetracyclo[7.6.0.02,7.011,15]pentadeca-1(15),9,11,13-tetraen-8-one
SMILESCC(C)C1=CC(c2ccc(F)cc2)=[N+]2C=C3C(=O)N4CCN(C(=O)C(C)O)CC4(C)[N+]3=C12
InChIInChI=1S/C24H27FN4O3/c1-14(2)18-11-19(16-5-7-17(25)8-6-16)27-12-20-23(32)28-10-9-26(22(31)15(3)30)13-24(28,4)29(20)21(18)27/h5-8,11-12,14-15,30H,9-10,13H2,1-4H3/q+2
InChIKeyMGOMIGOJOGUBRM-UHFFFAOYSA-N
MW438.50 g/mol
LogP1.27
Rot. Bonds3

About 12-(4-fluorophenyl)-4-(2-hydroxypropanoyl)-2-methyl-14-propan-2-yl-4,7-diaza-1,11-diazoniatetracyclo[7.6.0.02,7.011,15]pentadeca-1(15),9,11,13-tetraen-8-one

12-(4-fluorophenyl)-4-(2-hydroxypropanoyl)-2-methyl-14-propan-2-yl-4,7-diaza-1,11-diazoniatetracyclo[7.6.0.02,7.011,15]pentadeca-1(15),9,11,13-tetraen-8-one (PubChem CID 123784755) has the molecular formula C24H27FN4O3+2 and a molecular weight of 438.50 g/mol. Its IUPAC name is 12-(4-fluorophenyl)-4-(2-hydroxypropanoyl)-2-methyl-14-propan-2-yl-4,7-diaza-1,11-diazoniatetracyclo[7.6.0.02,7.011,15]pentadeca-1(15),9,11,13-tetraen-8-one.

Molecular Properties

Compound Name12-(4-fluorophenyl)-4-(2-hydroxypropanoyl)-2-methyl-14-propan-2-yl-4,7-diaza-1,11-diazoniatetracyclo[7.6.0.02,7.011,15]pentadeca-1(15),9,11,13-tetraen-8-one
PubChem CID123784755
Molecular FormulaC24H27FN4O3+2
Molecular Weight438.50 g/mol
Exact Mass438.21
IUPAC Name12-(4-fluorophenyl)-4-(2-hydroxypropanoyl)-2-methyl-14-propan-2-yl-4,7-diaza-1,11-diazoniatetracyclo[7.6.0.02,7.011,15]pentadeca-1(15),9,11,13-tetraen-8-one
SMILESCC(C)C1=CC(c2ccc(F)cc2)=[N+]2C=C3C(=O)N4CCN(C(=O)C(C)O)CC4(C)[N+]3=C12
InChIInChI=1S/C24H27FN4O3/c1-14(2)18-11-19(16-5-7-17(25)8-6-16)27-12-20-23(32)28-10-9-26(22(31)15(3)30)13-24(28,4)29(20)21(18)27/h5-8,11-12,14-15,30H,9-10,13H2,1-4H3/q+2
InChIKeyMGOMIGOJOGUBRM-UHFFFAOYSA-N
XLogP1.27
TPSA66.87 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.50
LogP ≤ 51.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze 12-(4-fluorophenyl)-4-(2-hydroxypropanoyl)-2-methyl-14-propan-2-yl-4,7-diaza-1,11-diazoniatetracyclo[7.6.0.02,7.011,15]pentadeca-1(15),9,11,13-tetraen-8-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 12-(4-fluorophenyl)-4-(2-hydroxypropanoyl)-2-methyl-14-propan-2-yl-4,7-diaza-1,11-diazoniatetracyclo[7.6.0.02,7.011,15]pentadeca-1(15),9,11,13-tetraen-8-one?
The IUPAC name of 12-(4-fluorophenyl)-4-(2-hydroxypropanoyl)-2-methyl-14-propan-2-yl-4,7-diaza-1,11-diazoniatetracyclo[7.6.0.02,7.011,15]pentadeca-1(15),9,11,13-tetraen-8-one (CID 123784755) is 12-(4-fluorophenyl)-4-(2-hydroxypropanoyl)-2-methyl-14-propan-2-yl-4,7-diaza-1,11-diazoniatetracyclo[7.6.0.02,7.011,15]pentadeca-1(15),9,11,13-tetraen-8-one.
What is the SMILES notation for 12-(4-fluorophenyl)-4-(2-hydroxypropanoyl)-2-methyl-14-propan-2-yl-4,7-diaza-1,11-diazoniatetracyclo[7.6.0.02,7.011,15]pentadeca-1(15),9,11,13-tetraen-8-one?
The canonical SMILES for 12-(4-fluorophenyl)-4-(2-hydroxypropanoyl)-2-methyl-14-propan-2-yl-4,7-diaza-1,11-diazoniatetracyclo[7.6.0.02,7.011,15]pentadeca-1(15),9,11,13-tetraen-8-one is CC(C)C1=CC(c2ccc(F)cc2)=[N+]2C=C3C(=O)N4CCN(C(=O)C(C)O)CC4(C)[N+]3=C12.
What is the InChIKey of 12-(4-fluorophenyl)-4-(2-hydroxypropanoyl)-2-methyl-14-propan-2-yl-4,7-diaza-1,11-diazoniatetracyclo[7.6.0.02,7.011,15]pentadeca-1(15),9,11,13-tetraen-8-one?
The InChIKey is MGOMIGOJOGUBRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27FN4O3/c1-14(2)18-11-19(16-5-7-17(25)8-6-16)27-12-20-23(32)28-10-9-26(22(31)15(3)30)13-24(28,4)29(20)21(18)27/h5-8,11-12,14-15,30H,9-10,13H2,1-4H3/q+2.
What are the key properties of 12-(4-fluorophenyl)-4-(2-hydroxypropanoyl)-2-methyl-14-propan-2-yl-4,7-diaza-1,11-diazoniatetracyclo[7.6.0.02,7.011,15]pentadeca-1(15),9,11,13-tetraen-8-one?
12-(4-fluorophenyl)-4-(2-hydroxypropanoyl)-2-methyl-14-propan-2-yl-4,7-diaza-1,11-diazoniatetracyclo[7.6.0.02,7.011,15]pentadeca-1(15),9,11,13-tetraen-8-one has a molecular weight of 438.50 g/mol, XLogP of 1.27, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 12-(4-fluorophenyl)-4-(2-hydroxypropanoyl)-2-methyl-14-propan-2-yl-4,7-diaza-1,11-diazoniatetracyclo[7.6.0.02,7.011,15]pentadeca-1(15),9,11,13-tetraen-8-one is sourced from PubChem (CID 123784755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).