4-(2-chloro-6-fluorophenyl)-15-(6-methyl-3-pyridinyl)-3,5,10-triazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),2(6),4,7(12),8,14,16-heptaen-11-one

C26H16ClFN4O — CID 68716970

IUPAC4-(2-chloro-6-fluorophenyl)-15-(6-methyl-3-pyridinyl)-3,5,10-triazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),2(6),4,7(12),8,14,16-heptaen-11-one
SMILESCc1ccc(-c2ccc3c(c2)c2c(=O)[nH]ccc2c2nc(-c4c(F)cccc4Cl)[nH]c32)cn1
InChIInChI=1S/C26H16ClFN4O/c1-13-5-6-15(12-30-13)14-7-8-16-18(11-14)21-17(9-10-29-26(21)33)24-23(16)31-25(32-24)22-19(27)3-2-4-20(22)28/h2-12H,1H3,(H,29,33)(H,31,32)
InChIKeyMIZNRQNDYGHDAE-UHFFFAOYSA-N
MW454.89 g/mol
LogP6.39
Rot. Bonds2

About 4-(2-chloro-6-fluorophenyl)-15-(6-methyl-3-pyridinyl)-3,5,10-triazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),2(6),4,7(12),8,14,16-heptaen-11-one

4-(2-chloro-6-fluorophenyl)-15-(6-methyl-3-pyridinyl)-3,5,10-triazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),2(6),4,7(12),8,14,16-heptaen-11-one (PubChem CID 68716970) has the molecular formula C26H16ClFN4O and a molecular weight of 454.89 g/mol. Its IUPAC name is 4-(2-chloro-6-fluorophenyl)-15-(6-methyl-3-pyridinyl)-3,5,10-triazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),2(6),4,7(12),8,14,16-heptaen-11-one.

Molecular Properties

Compound Name4-(2-chloro-6-fluorophenyl)-15-(6-methyl-3-pyridinyl)-3,5,10-triazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),2(6),4,7(12),8,14,16-heptaen-11-one
PubChem CID68716970
Molecular FormulaC26H16ClFN4O
Molecular Weight454.89 g/mol
Exact Mass454.10
IUPAC Name4-(2-chloro-6-fluorophenyl)-15-(6-methyl-3-pyridinyl)-3,5,10-triazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),2(6),4,7(12),8,14,16-heptaen-11-one
SMILESCc1ccc(-c2ccc3c(c2)c2c(=O)[nH]ccc2c2nc(-c4c(F)cccc4Cl)[nH]c32)cn1
InChIInChI=1S/C26H16ClFN4O/c1-13-5-6-15(12-30-13)14-7-8-16-18(11-14)21-17(9-10-29-26(21)33)24-23(16)31-25(32-24)22-19(27)3-2-4-20(22)28/h2-12H,1H3,(H,29,33)(H,31,32)
InChIKeyMIZNRQNDYGHDAE-UHFFFAOYSA-N
XLogP6.39
TPSA74.43 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500454.89
LogP ≤ 56.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Analyze 4-(2-chloro-6-fluorophenyl)-15-(6-methyl-3-pyridinyl)-3,5,10-triazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),2(6),4,7(12),8,14,16-heptaen-11-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-(2-chloro-6-fluorophenyl)-15-(6-methyl-3-pyridinyl)-3,5,10-triazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),2(6),4,7(12),8,14,16-heptaen-11-one?
The IUPAC name of 4-(2-chloro-6-fluorophenyl)-15-(6-methyl-3-pyridinyl)-3,5,10-triazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),2(6),4,7(12),8,14,16-heptaen-11-one (CID 68716970) is 4-(2-chloro-6-fluorophenyl)-15-(6-methyl-3-pyridinyl)-3,5,10-triazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),2(6),4,7(12),8,14,16-heptaen-11-one.
What is the SMILES notation for 4-(2-chloro-6-fluorophenyl)-15-(6-methyl-3-pyridinyl)-3,5,10-triazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),2(6),4,7(12),8,14,16-heptaen-11-one?
The canonical SMILES for 4-(2-chloro-6-fluorophenyl)-15-(6-methyl-3-pyridinyl)-3,5,10-triazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),2(6),4,7(12),8,14,16-heptaen-11-one is Cc1ccc(-c2ccc3c(c2)c2c(=O)[nH]ccc2c2nc(-c4c(F)cccc4Cl)[nH]c32)cn1.
What is the InChIKey of 4-(2-chloro-6-fluorophenyl)-15-(6-methyl-3-pyridinyl)-3,5,10-triazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),2(6),4,7(12),8,14,16-heptaen-11-one?
The InChIKey is MIZNRQNDYGHDAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H16ClFN4O/c1-13-5-6-15(12-30-13)14-7-8-16-18(11-14)21-17(9-10-29-26(21)33)24-23(16)31-25(32-24)22-19(27)3-2-4-20(22)28/h2-12H,1H3,(H,29,33)(H,31,32).
What are the key properties of 4-(2-chloro-6-fluorophenyl)-15-(6-methyl-3-pyridinyl)-3,5,10-triazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),2(6),4,7(12),8,14,16-heptaen-11-one?
4-(2-chloro-6-fluorophenyl)-15-(6-methyl-3-pyridinyl)-3,5,10-triazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),2(6),4,7(12),8,14,16-heptaen-11-one has a molecular weight of 454.89 g/mol, XLogP of 6.39, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-chloro-6-fluorophenyl)-15-(6-methyl-3-pyridinyl)-3,5,10-triazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),2(6),4,7(12),8,14,16-heptaen-11-one is sourced from PubChem (CID 68716970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).