18-bromo-5-(4-dimethylphosphanyl-2-fluorophenyl)-12-methyl-2,9,12-triazapentacyclo[9.8.1.02,10.03,8.014,19]icosa-3(8),4,6,9,14(19),15,17-heptaen-13-one

C26H22BrFN3OP — CID 177367133

IUPAC18-bromo-5-(4-dimethylphosphanyl-2-fluorophenyl)-12-methyl-2,9,12-triazapentacyclo[9.8.1.02,10.03,8.014,19]icosa-3(8),4,6,9,14(19),15,17-heptaen-13-one
SMILESCN1C(=O)c2cccc(Br)c2C2CC1c1nc3ccc(-c4ccc(P(C)C)cc4F)cc3n12
InChIInChI=1S/C26H22BrFN3OP/c1-30-23-13-22(24-17(26(30)32)5-4-6-18(24)27)31-21-11-14(7-10-20(21)29-25(23)31)16-9-8-15(33(2)3)12-19(16)28/h4-12,22-23H,13H2,1-3H3
InChIKeyISNCIOZEICVBQV-UHFFFAOYSA-N
MW522.36 g/mol
LogP6.09
Rot. Bonds2

About 18-bromo-5-(4-dimethylphosphanyl-2-fluorophenyl)-12-methyl-2,9,12-triazapentacyclo[9.8.1.02,10.03,8.014,19]icosa-3(8),4,6,9,14(19),15,17-heptaen-13-one

18-bromo-5-(4-dimethylphosphanyl-2-fluorophenyl)-12-methyl-2,9,12-triazapentacyclo[9.8.1.02,10.03,8.014,19]icosa-3(8),4,6,9,14(19),15,17-heptaen-13-one (PubChem CID 177367133) has the molecular formula C26H22BrFN3OP and a molecular weight of 522.36 g/mol. Its IUPAC name is 18-bromo-5-(4-dimethylphosphanyl-2-fluorophenyl)-12-methyl-2,9,12-triazapentacyclo[9.8.1.02,10.03,8.014,19]icosa-3(8),4,6,9,14(19),15,17-heptaen-13-one.

Molecular Properties

Compound Name18-bromo-5-(4-dimethylphosphanyl-2-fluorophenyl)-12-methyl-2,9,12-triazapentacyclo[9.8.1.02,10.03,8.014,19]icosa-3(8),4,6,9,14(19),15,17-heptaen-13-one
PubChem CID177367133
Molecular FormulaC26H22BrFN3OP
Molecular Weight522.36 g/mol
Exact Mass521.07
IUPAC Name18-bromo-5-(4-dimethylphosphanyl-2-fluorophenyl)-12-methyl-2,9,12-triazapentacyclo[9.8.1.02,10.03,8.014,19]icosa-3(8),4,6,9,14(19),15,17-heptaen-13-one
SMILESCN1C(=O)c2cccc(Br)c2C2CC1c1nc3ccc(-c4ccc(P(C)C)cc4F)cc3n12
InChIInChI=1S/C26H22BrFN3OP/c1-30-23-13-22(24-17(26(30)32)5-4-6-18(24)27)31-21-11-14(7-10-20(21)29-25(23)31)16-9-8-15(33(2)3)12-19(16)28/h4-12,22-23H,13H2,1-3H3
InChIKeyISNCIOZEICVBQV-UHFFFAOYSA-N
XLogP6.09
TPSA38.13 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500522.36
LogP ≤ 56.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 18-bromo-5-(4-dimethylphosphanyl-2-fluorophenyl)-12-methyl-2,9,12-triazapentacyclo[9.8.1.02,10.03,8.014,19]icosa-3(8),4,6,9,14(19),15,17-heptaen-13-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 18-bromo-5-(4-dimethylphosphanyl-2-fluorophenyl)-12-methyl-2,9,12-triazapentacyclo[9.8.1.02,10.03,8.014,19]icosa-3(8),4,6,9,14(19),15,17-heptaen-13-one?
The IUPAC name of 18-bromo-5-(4-dimethylphosphanyl-2-fluorophenyl)-12-methyl-2,9,12-triazapentacyclo[9.8.1.02,10.03,8.014,19]icosa-3(8),4,6,9,14(19),15,17-heptaen-13-one (CID 177367133) is 18-bromo-5-(4-dimethylphosphanyl-2-fluorophenyl)-12-methyl-2,9,12-triazapentacyclo[9.8.1.02,10.03,8.014,19]icosa-3(8),4,6,9,14(19),15,17-heptaen-13-one.
What is the SMILES notation for 18-bromo-5-(4-dimethylphosphanyl-2-fluorophenyl)-12-methyl-2,9,12-triazapentacyclo[9.8.1.02,10.03,8.014,19]icosa-3(8),4,6,9,14(19),15,17-heptaen-13-one?
The canonical SMILES for 18-bromo-5-(4-dimethylphosphanyl-2-fluorophenyl)-12-methyl-2,9,12-triazapentacyclo[9.8.1.02,10.03,8.014,19]icosa-3(8),4,6,9,14(19),15,17-heptaen-13-one is CN1C(=O)c2cccc(Br)c2C2CC1c1nc3ccc(-c4ccc(P(C)C)cc4F)cc3n12.
What is the InChIKey of 18-bromo-5-(4-dimethylphosphanyl-2-fluorophenyl)-12-methyl-2,9,12-triazapentacyclo[9.8.1.02,10.03,8.014,19]icosa-3(8),4,6,9,14(19),15,17-heptaen-13-one?
The InChIKey is ISNCIOZEICVBQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22BrFN3OP/c1-30-23-13-22(24-17(26(30)32)5-4-6-18(24)27)31-21-11-14(7-10-20(21)29-25(23)31)16-9-8-15(33(2)3)12-19(16)28/h4-12,22-23H,13H2,1-3H3.
What are the key properties of 18-bromo-5-(4-dimethylphosphanyl-2-fluorophenyl)-12-methyl-2,9,12-triazapentacyclo[9.8.1.02,10.03,8.014,19]icosa-3(8),4,6,9,14(19),15,17-heptaen-13-one?
18-bromo-5-(4-dimethylphosphanyl-2-fluorophenyl)-12-methyl-2,9,12-triazapentacyclo[9.8.1.02,10.03,8.014,19]icosa-3(8),4,6,9,14(19),15,17-heptaen-13-one has a molecular weight of 522.36 g/mol, XLogP of 6.09, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 18-bromo-5-(4-dimethylphosphanyl-2-fluorophenyl)-12-methyl-2,9,12-triazapentacyclo[9.8.1.02,10.03,8.014,19]icosa-3(8),4,6,9,14(19),15,17-heptaen-13-one is sourced from PubChem (CID 177367133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).