13-(4-fluoro-3-methylphenyl)-2-methyl-15-propan-2-yl-4-(pyrimidine-2-carbonyl)-4,7,11,12-tetraza-1-azoniatetracyclo[7.7.0.02,7.011,16]hexadeca-1(16),9,12,14-tetraen-8-one

C27H27FN7O2+ — CID 123660111

About 13-(4-fluoro-3-methylphenyl)-2-methyl-15-propan-2-yl-4-(pyrimidine-2-carbonyl)-4,7,11,12-tetraza-1-azoniatetracyclo[7.7.0.02,7.011,16]hexadeca-1(16),9,12,14-tetraen-8-one

13-(4-fluoro-3-methylphenyl)-2-methyl-15-propan-2-yl-4-(pyrimidine-2-carbonyl)-4,7,11,12-tetraza-1-azoniatetracyclo[7.7.0.02,7.011,16]hexadeca-1(16),9,12,14-tetraen-8-one (PubChem CID 123660111) has the molecular formula C27H27FN7O2+ and a molecular weight of 500.56 g/mol. Its IUPAC name is 13-(4-fluoro-3-methylphenyl)-2-methyl-15-propan-2-yl-4-(pyrimidine-2-carbonyl)-4,7,11,12-tetraza-1-azoniatetracyclo[7.7.0.02,7.011,16]hexadeca-1(16),9,12,14-tetraen-8-one.

Molecular Properties

• Compound Name: 13-(4-fluoro-3-methylphenyl)-2-methyl-15-propan-2-yl-4-(pyrimidine-2-carbonyl)-4,7,11,12-tetraza-1-azoniatetracyclo[7.7.0.02,7.011,16]hexadeca-1(16),9,12,14-tetraen-8-one
• PubChem CID: 123660111
• Molecular Formula: C27H27FN7O2+
• Molecular Weight: 500.56 g/mol
• Exact Mass: 500.22
• IUPAC Name: 13-(4-fluoro-3-methylphenyl)-2-methyl-15-propan-2-yl-4-(pyrimidine-2-carbonyl)-4,7,11,12-tetraza-1-azoniatetracyclo[7.7.0.02,7.011,16]hexadeca-1(16),9,12,14-tetraen-8-one
• SMILES: Cc1cc(-c2cc(C(C)C)c3n(cc4[n+]3C3(C)CN(C(=O)c5ncccn5)CCN3C4=O)n2)ccc1F
• InChI: InChI=1S/C27H27FN7O2/c1-16(2)19-13-21(18-6-7-20(28)17(3)12-18)31-34-14-22-25(36)33-11-10-32(15-27(33,4)35(22)24(19)34)26(37)23-29-8-5-9-30-23/h5-9,12-14,16H,10-11,15H2,1-4H3/q+1
• InChIKey: GGEKQFYQSCFSBF-UHFFFAOYSA-N
• XLogP: 2.93
• TPSA: 87.58 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 3
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	500.56
LogP ≤ 5	2.93
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 13-(4-fluoro-3-methylphenyl)-2-methyl-15-propan-2-yl-4-(pyrimidine-2-carbonyl)-4,7,11,12-tetraza-1-azoniatetracyclo[7.7.0.02,7.011,16]hexadeca-1(16),9,12,14-tetraen-8-one?

The IUPAC name of 13-(4-fluoro-3-methylphenyl)-2-methyl-15-propan-2-yl-4-(pyrimidine-2-carbonyl)-4,7,11,12-tetraza-1-azoniatetracyclo[7.7.0.02,7.011,16]hexadeca-1(16),9,12,14-tetraen-8-one (CID 123660111) is 13-(4-fluoro-3-methylphenyl)-2-methyl-15-propan-2-yl-4-(pyrimidine-2-carbonyl)-4,7,11,12-tetraza-1-azoniatetracyclo[7.7.0.02,7.011,16]hexadeca-1(16),9,12,14-tetraen-8-one.

What is the SMILES notation for 13-(4-fluoro-3-methylphenyl)-2-methyl-15-propan-2-yl-4-(pyrimidine-2-carbonyl)-4,7,11,12-tetraza-1-azoniatetracyclo[7.7.0.02,7.011,16]hexadeca-1(16),9,12,14-tetraen-8-one?

The canonical SMILES for 13-(4-fluoro-3-methylphenyl)-2-methyl-15-propan-2-yl-4-(pyrimidine-2-carbonyl)-4,7,11,12-tetraza-1-azoniatetracyclo[7.7.0.02,7.011,16]hexadeca-1(16),9,12,14-tetraen-8-one is Cc1cc(-c2cc(C(C)C)c3n(cc4[n+]3C3(C)CN(C(=O)c5ncccn5)CCN3C4=O)n2)ccc1F.

What is the InChIKey of 13-(4-fluoro-3-methylphenyl)-2-methyl-15-propan-2-yl-4-(pyrimidine-2-carbonyl)-4,7,11,12-tetraza-1-azoniatetracyclo[7.7.0.02,7.011,16]hexadeca-1(16),9,12,14-tetraen-8-one?

The InChIKey is GGEKQFYQSCFSBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27FN7O2/c1-16(2)19-13-21(18-6-7-20(28)17(3)12-18)31-34-14-22-25(36)33-11-10-32(15-27(33,4)35(22)24(19)34)26(37)23-29-8-5-9-30-23/h5-9,12-14,16H,10-11,15H2,1-4H3/q+1.

What are the key properties of 13-(4-fluoro-3-methylphenyl)-2-methyl-15-propan-2-yl-4-(pyrimidine-2-carbonyl)-4,7,11,12-tetraza-1-azoniatetracyclo[7.7.0.02,7.011,16]hexadeca-1(16),9,12,14-tetraen-8-one?

13-(4-fluoro-3-methylphenyl)-2-methyl-15-propan-2-yl-4-(pyrimidine-2-carbonyl)-4,7,11,12-tetraza-1-azoniatetracyclo[7.7.0.02,7.011,16]hexadeca-1(16),9,12,14-tetraen-8-one has a molecular weight of 500.56 g/mol, XLogP of 2.93, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 13-(4-fluoro-3-methylphenyl)-2-methyl-15-propan-2-yl-4-(pyrimidine-2-carbonyl)-4,7,11,12-tetraza-1-azoniatetracyclo[7.7.0.02,7.011,16]hexadeca-1(16),9,12,14-tetraen-8-one is sourced from PubChem (CID 123660111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).