N-[4-[[4-(dimethylphosphorylmethyl)piperazin-1-yl]methyl]-3-(trifluoromethyl)phenyl]-4-methyl-3-(3-oxo-4H-pyrido[3,2-b][1,4]oxazin-7-yl)benzamide

C30H33F3N5O4P — CID 70992675

IUPACN-[4-[[4-(dimethylphosphorylmethyl)piperazin-1-yl]methyl]-3-(trifluoromethyl)phenyl]-4-methyl-3-(3-oxo-4H-pyrido[3,2-b][1,4]oxazin-7-yl)benzamide
SMILESCc1ccc(C(=O)Nc2ccc(CN3CCN(CP(C)(C)=O)CC3)c(C(F)(F)F)c2)cc1-c1cnc2c(c1)OCC(=O)N2
InChIInChI=1S/C30H33F3N5O4P/c1-19-4-5-20(12-24(19)22-13-26-28(34-15-22)36-27(39)17-42-26)29(40)35-23-7-6-21(25(14-23)30(31,32)33)16-37-8-10-38(11-9-37)18-43(2,3)41/h4-7,12-15H,8-11,16-18H2,1-3H3,(H,35,40)(H,34,36,39)
InChIKeyOMYPLKGQXKYBLI-UHFFFAOYSA-N
MW615.59 g/mol
LogP5.36
Rot. Bonds7

About N-[4-[[4-(dimethylphosphorylmethyl)piperazin-1-yl]methyl]-3-(trifluoromethyl)phenyl]-4-methyl-3-(3-oxo-4H-pyrido[3,2-b][1,4]oxazin-7-yl)benzamide

N-[4-[[4-(dimethylphosphorylmethyl)piperazin-1-yl]methyl]-3-(trifluoromethyl)phenyl]-4-methyl-3-(3-oxo-4H-pyrido[3,2-b][1,4]oxazin-7-yl)benzamide (PubChem CID 70992675) has the molecular formula C30H33F3N5O4P and a molecular weight of 615.59 g/mol. Its IUPAC name is N-[4-[[4-(dimethylphosphorylmethyl)piperazin-1-yl]methyl]-3-(trifluoromethyl)phenyl]-4-methyl-3-(3-oxo-4H-pyrido[3,2-b][1,4]oxazin-7-yl)benzamide.

Molecular Properties

Compound NameN-[4-[[4-(dimethylphosphorylmethyl)piperazin-1-yl]methyl]-3-(trifluoromethyl)phenyl]-4-methyl-3-(3-oxo-4H-pyrido[3,2-b][1,4]oxazin-7-yl)benzamide
PubChem CID70992675
Molecular FormulaC30H33F3N5O4P
Molecular Weight615.59 g/mol
Exact Mass615.22
IUPAC NameN-[4-[[4-(dimethylphosphorylmethyl)piperazin-1-yl]methyl]-3-(trifluoromethyl)phenyl]-4-methyl-3-(3-oxo-4H-pyrido[3,2-b][1,4]oxazin-7-yl)benzamide
SMILESCc1ccc(C(=O)Nc2ccc(CN3CCN(CP(C)(C)=O)CC3)c(C(F)(F)F)c2)cc1-c1cnc2c(c1)OCC(=O)N2
InChIInChI=1S/C30H33F3N5O4P/c1-19-4-5-20(12-24(19)22-13-26-28(34-15-22)36-27(39)17-42-26)29(40)35-23-7-6-21(25(14-23)30(31,32)33)16-37-8-10-38(11-9-37)18-43(2,3)41/h4-7,12-15H,8-11,16-18H2,1-3H3,(H,35,40)(H,34,36,39)
InChIKeyOMYPLKGQXKYBLI-UHFFFAOYSA-N
XLogP5.36
TPSA103.87 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500615.59
LogP ≤ 55.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[4-[[4-(dimethylphosphorylmethyl)piperazin-1-yl]methyl]-3-(trifluoromethyl)phenyl]-4-methyl-3-(3-oxo-4H-pyrido[3,2-b][1,4]oxazin-7-yl)benzamide?
The IUPAC name of N-[4-[[4-(dimethylphosphorylmethyl)piperazin-1-yl]methyl]-3-(trifluoromethyl)phenyl]-4-methyl-3-(3-oxo-4H-pyrido[3,2-b][1,4]oxazin-7-yl)benzamide (CID 70992675) is N-[4-[[4-(dimethylphosphorylmethyl)piperazin-1-yl]methyl]-3-(trifluoromethyl)phenyl]-4-methyl-3-(3-oxo-4H-pyrido[3,2-b][1,4]oxazin-7-yl)benzamide.
What is the SMILES notation for N-[4-[[4-(dimethylphosphorylmethyl)piperazin-1-yl]methyl]-3-(trifluoromethyl)phenyl]-4-methyl-3-(3-oxo-4H-pyrido[3,2-b][1,4]oxazin-7-yl)benzamide?
The canonical SMILES for N-[4-[[4-(dimethylphosphorylmethyl)piperazin-1-yl]methyl]-3-(trifluoromethyl)phenyl]-4-methyl-3-(3-oxo-4H-pyrido[3,2-b][1,4]oxazin-7-yl)benzamide is Cc1ccc(C(=O)Nc2ccc(CN3CCN(CP(C)(C)=O)CC3)c(C(F)(F)F)c2)cc1-c1cnc2c(c1)OCC(=O)N2.
What is the InChIKey of N-[4-[[4-(dimethylphosphorylmethyl)piperazin-1-yl]methyl]-3-(trifluoromethyl)phenyl]-4-methyl-3-(3-oxo-4H-pyrido[3,2-b][1,4]oxazin-7-yl)benzamide?
The InChIKey is OMYPLKGQXKYBLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H33F3N5O4P/c1-19-4-5-20(12-24(19)22-13-26-28(34-15-22)36-27(39)17-42-26)29(40)35-23-7-6-21(25(14-23)30(31,32)33)16-37-8-10-38(11-9-37)18-43(2,3)41/h4-7,12-15H,8-11,16-18H2,1-3H3,(H,35,40)(H,34,36,39).
What are the key properties of N-[4-[[4-(dimethylphosphorylmethyl)piperazin-1-yl]methyl]-3-(trifluoromethyl)phenyl]-4-methyl-3-(3-oxo-4H-pyrido[3,2-b][1,4]oxazin-7-yl)benzamide?
N-[4-[[4-(dimethylphosphorylmethyl)piperazin-1-yl]methyl]-3-(trifluoromethyl)phenyl]-4-methyl-3-(3-oxo-4H-pyrido[3,2-b][1,4]oxazin-7-yl)benzamide has a molecular weight of 615.59 g/mol, XLogP of 5.36, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[[4-(dimethylphosphorylmethyl)piperazin-1-yl]methyl]-3-(trifluoromethyl)phenyl]-4-methyl-3-(3-oxo-4H-pyrido[3,2-b][1,4]oxazin-7-yl)benzamide is sourced from PubChem (CID 70992675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).