2-[11-[3-[4-(1,3-dimethyl-2,6-dioxopyrimidin-4-yl)-1,4-diazepan-1-yl]propyl]-6H-benzo[c][1,5]benzoxazepin-2-yl]-2-methylpropanoic acid

C31H39N5O5 — CID 54586253

IUPAC2-[11-[3-[4-(1,3-dimethyl-2,6-dioxopyrimidin-4-yl)-1,4-diazepan-1-yl]propyl]-6H-benzo[c][1,5]benzoxazepin-2-yl]-2-methylpropanoic acid
SMILESCn1c(N2CCCN(CCCN3c4ccccc4COc4ccc(C(C)(C)C(=O)O)cc43)CC2)cc(=O)n(C)c1=O
InChIInChI=1S/C31H39N5O5/c1-31(2,29(38)39)23-11-12-26-25(19-23)36(24-10-6-5-9-22(24)21-41-26)16-8-14-34-13-7-15-35(18-17-34)27-20-28(37)33(4)30(40)32(27)3/h5-6,9-12,19-20H,7-8,13-18,21H2,1-4H3,(H,38,39)
InChIKeyXURYOEGYBXTQTO-UHFFFAOYSA-N
MW561.68 g/mol
LogP3.08
Rot. Bonds7

About 2-[11-[3-[4-(1,3-dimethyl-2,6-dioxopyrimidin-4-yl)-1,4-diazepan-1-yl]propyl]-6H-benzo[c][1,5]benzoxazepin-2-yl]-2-methylpropanoic acid

2-[11-[3-[4-(1,3-dimethyl-2,6-dioxopyrimidin-4-yl)-1,4-diazepan-1-yl]propyl]-6H-benzo[c][1,5]benzoxazepin-2-yl]-2-methylpropanoic acid (PubChem CID 54586253) has the molecular formula C31H39N5O5 and a molecular weight of 561.68 g/mol. Its IUPAC name is 2-[11-[3-[4-(1,3-dimethyl-2,6-dioxopyrimidin-4-yl)-1,4-diazepan-1-yl]propyl]-6H-benzo[c][1,5]benzoxazepin-2-yl]-2-methylpropanoic acid.

Molecular Properties

Compound Name2-[11-[3-[4-(1,3-dimethyl-2,6-dioxopyrimidin-4-yl)-1,4-diazepan-1-yl]propyl]-6H-benzo[c][1,5]benzoxazepin-2-yl]-2-methylpropanoic acid
PubChem CID54586253
Molecular FormulaC31H39N5O5
Molecular Weight561.68 g/mol
Exact Mass561.30
IUPAC Name2-[11-[3-[4-(1,3-dimethyl-2,6-dioxopyrimidin-4-yl)-1,4-diazepan-1-yl]propyl]-6H-benzo[c][1,5]benzoxazepin-2-yl]-2-methylpropanoic acid
SMILESCn1c(N2CCCN(CCCN3c4ccccc4COc4ccc(C(C)(C)C(=O)O)cc43)CC2)cc(=O)n(C)c1=O
InChIInChI=1S/C31H39N5O5/c1-31(2,29(38)39)23-11-12-26-25(19-23)36(24-10-6-5-9-22(24)21-41-26)16-8-14-34-13-7-15-35(18-17-34)27-20-28(37)33(4)30(40)32(27)3/h5-6,9-12,19-20H,7-8,13-18,21H2,1-4H3,(H,38,39)
InChIKeyXURYOEGYBXTQTO-UHFFFAOYSA-N
XLogP3.08
TPSA100.25 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500561.68
LogP ≤ 53.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze 2-[11-[3-[4-(1,3-dimethyl-2,6-dioxopyrimidin-4-yl)-1,4-diazepan-1-yl]propyl]-6H-benzo[c][1,5]benzoxazepin-2-yl]-2-methylpropanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[11-[3-[4-(1,3-dimethyl-2,6-dioxopyrimidin-4-yl)-1,4-diazepan-1-yl]propyl]-6H-benzo[c][1,5]benzoxazepin-2-yl]-2-methylpropanoic acid?
The IUPAC name of 2-[11-[3-[4-(1,3-dimethyl-2,6-dioxopyrimidin-4-yl)-1,4-diazepan-1-yl]propyl]-6H-benzo[c][1,5]benzoxazepin-2-yl]-2-methylpropanoic acid (CID 54586253) is 2-[11-[3-[4-(1,3-dimethyl-2,6-dioxopyrimidin-4-yl)-1,4-diazepan-1-yl]propyl]-6H-benzo[c][1,5]benzoxazepin-2-yl]-2-methylpropanoic acid.
What is the SMILES notation for 2-[11-[3-[4-(1,3-dimethyl-2,6-dioxopyrimidin-4-yl)-1,4-diazepan-1-yl]propyl]-6H-benzo[c][1,5]benzoxazepin-2-yl]-2-methylpropanoic acid?
The canonical SMILES for 2-[11-[3-[4-(1,3-dimethyl-2,6-dioxopyrimidin-4-yl)-1,4-diazepan-1-yl]propyl]-6H-benzo[c][1,5]benzoxazepin-2-yl]-2-methylpropanoic acid is Cn1c(N2CCCN(CCCN3c4ccccc4COc4ccc(C(C)(C)C(=O)O)cc43)CC2)cc(=O)n(C)c1=O.
What is the InChIKey of 2-[11-[3-[4-(1,3-dimethyl-2,6-dioxopyrimidin-4-yl)-1,4-diazepan-1-yl]propyl]-6H-benzo[c][1,5]benzoxazepin-2-yl]-2-methylpropanoic acid?
The InChIKey is XURYOEGYBXTQTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H39N5O5/c1-31(2,29(38)39)23-11-12-26-25(19-23)36(24-10-6-5-9-22(24)21-41-26)16-8-14-34-13-7-15-35(18-17-34)27-20-28(37)33(4)30(40)32(27)3/h5-6,9-12,19-20H,7-8,13-18,21H2,1-4H3,(H,38,39).
What are the key properties of 2-[11-[3-[4-(1,3-dimethyl-2,6-dioxopyrimidin-4-yl)-1,4-diazepan-1-yl]propyl]-6H-benzo[c][1,5]benzoxazepin-2-yl]-2-methylpropanoic acid?
2-[11-[3-[4-(1,3-dimethyl-2,6-dioxopyrimidin-4-yl)-1,4-diazepan-1-yl]propyl]-6H-benzo[c][1,5]benzoxazepin-2-yl]-2-methylpropanoic acid has a molecular weight of 561.68 g/mol, XLogP of 3.08, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[11-[3-[4-(1,3-dimethyl-2,6-dioxopyrimidin-4-yl)-1,4-diazepan-1-yl]propyl]-6H-benzo[c][1,5]benzoxazepin-2-yl]-2-methylpropanoic acid is sourced from PubChem (CID 54586253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).