tert-butyl 2-[5-[(1-benzylpyrazol-4-yl)carbamoyl]-3-(2-trimethylsilylethoxymethyl)-2H-1,3-oxazepin-7-yl]-5-(4-methylpiperazine-1-carbonyl)indole-1-carboxylate

C41H53N7O6Si — CID 70803750

IUPACtert-butyl 2-[5-[(1-benzylpyrazol-4-yl)carbamoyl]-3-(2-trimethylsilylethoxymethyl)-2H-1,3-oxazepin-7-yl]-5-(4-methylpiperazine-1-carbonyl)indole-1-carboxylate
SMILESCN1CCN(C(=O)c2ccc3c(c2)cc(C2=CC(C(=O)Nc4cnn(Cc5ccccc5)c4)=CN(COCC[Si](C)(C)C)CO2)n3C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C41H53N7O6Si/c1-41(2,3)54-40(51)48-35-14-13-31(39(50)46-17-15-44(4)16-18-46)21-32(35)22-36(48)37-23-33(26-45(29-53-37)28-52-19-20-55(5,6)7)38(49)43-34-24-42-47(27-34)25-30-11-9-8-10-12-30/h8-14,21-24,26-27H,15-20,25,28-29H2,1-7H3,(H,43,49)
InChIKeyYPVJATVJDMEVKK-UHFFFAOYSA-N
MW768.00 g/mol
LogP6.52
Rot. Bonds11

About tert-butyl 2-[5-[(1-benzylpyrazol-4-yl)carbamoyl]-3-(2-trimethylsilylethoxymethyl)-2H-1,3-oxazepin-7-yl]-5-(4-methylpiperazine-1-carbonyl)indole-1-carboxylate

tert-butyl 2-[5-[(1-benzylpyrazol-4-yl)carbamoyl]-3-(2-trimethylsilylethoxymethyl)-2H-1,3-oxazepin-7-yl]-5-(4-methylpiperazine-1-carbonyl)indole-1-carboxylate (PubChem CID 70803750) has the molecular formula C41H53N7O6Si and a molecular weight of 768.00 g/mol. Its IUPAC name is tert-butyl 2-[5-[(1-benzylpyrazol-4-yl)carbamoyl]-3-(2-trimethylsilylethoxymethyl)-2H-1,3-oxazepin-7-yl]-5-(4-methylpiperazine-1-carbonyl)indole-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-[5-[(1-benzylpyrazol-4-yl)carbamoyl]-3-(2-trimethylsilylethoxymethyl)-2H-1,3-oxazepin-7-yl]-5-(4-methylpiperazine-1-carbonyl)indole-1-carboxylate
PubChem CID70803750
Molecular FormulaC41H53N7O6Si
Molecular Weight768.00 g/mol
Exact Mass767.38
IUPAC Nametert-butyl 2-[5-[(1-benzylpyrazol-4-yl)carbamoyl]-3-(2-trimethylsilylethoxymethyl)-2H-1,3-oxazepin-7-yl]-5-(4-methylpiperazine-1-carbonyl)indole-1-carboxylate
SMILESCN1CCN(C(=O)c2ccc3c(c2)cc(C2=CC(C(=O)Nc4cnn(Cc5ccccc5)c4)=CN(COCC[Si](C)(C)C)CO2)n3C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C41H53N7O6Si/c1-41(2,3)54-40(51)48-35-14-13-31(39(50)46-17-15-44(4)16-18-46)21-32(35)22-36(48)37-23-33(26-45(29-53-37)28-52-19-20-55(5,6)7)38(49)43-34-24-42-47(27-34)25-30-11-9-8-10-12-30/h8-14,21-24,26-27H,15-20,25,28-29H2,1-7H3,(H,43,49)
InChIKeyYPVJATVJDMEVKK-UHFFFAOYSA-N
XLogP6.52
TPSA123.40 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds11
Heavy Atoms55
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500768.00
LogP ≤ 56.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[5-[(1-benzylpyrazol-4-yl)carbamoyl]-3-(2-trimethylsilylethoxymethyl)-2H-1,3-oxazepin-7-yl]-5-(4-methylpiperazine-1-carbonyl)indole-1-carboxylate?
The IUPAC name of tert-butyl 2-[5-[(1-benzylpyrazol-4-yl)carbamoyl]-3-(2-trimethylsilylethoxymethyl)-2H-1,3-oxazepin-7-yl]-5-(4-methylpiperazine-1-carbonyl)indole-1-carboxylate (CID 70803750) is tert-butyl 2-[5-[(1-benzylpyrazol-4-yl)carbamoyl]-3-(2-trimethylsilylethoxymethyl)-2H-1,3-oxazepin-7-yl]-5-(4-methylpiperazine-1-carbonyl)indole-1-carboxylate.
What is the SMILES notation for tert-butyl 2-[5-[(1-benzylpyrazol-4-yl)carbamoyl]-3-(2-trimethylsilylethoxymethyl)-2H-1,3-oxazepin-7-yl]-5-(4-methylpiperazine-1-carbonyl)indole-1-carboxylate?
The canonical SMILES for tert-butyl 2-[5-[(1-benzylpyrazol-4-yl)carbamoyl]-3-(2-trimethylsilylethoxymethyl)-2H-1,3-oxazepin-7-yl]-5-(4-methylpiperazine-1-carbonyl)indole-1-carboxylate is CN1CCN(C(=O)c2ccc3c(c2)cc(C2=CC(C(=O)Nc4cnn(Cc5ccccc5)c4)=CN(COCC[Si](C)(C)C)CO2)n3C(=O)OC(C)(C)C)CC1.
What is the InChIKey of tert-butyl 2-[5-[(1-benzylpyrazol-4-yl)carbamoyl]-3-(2-trimethylsilylethoxymethyl)-2H-1,3-oxazepin-7-yl]-5-(4-methylpiperazine-1-carbonyl)indole-1-carboxylate?
The InChIKey is YPVJATVJDMEVKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H53N7O6Si/c1-41(2,3)54-40(51)48-35-14-13-31(39(50)46-17-15-44(4)16-18-46)21-32(35)22-36(48)37-23-33(26-45(29-53-37)28-52-19-20-55(5,6)7)38(49)43-34-24-42-47(27-34)25-30-11-9-8-10-12-30/h8-14,21-24,26-27H,15-20,25,28-29H2,1-7H3,(H,43,49).
What are the key properties of tert-butyl 2-[5-[(1-benzylpyrazol-4-yl)carbamoyl]-3-(2-trimethylsilylethoxymethyl)-2H-1,3-oxazepin-7-yl]-5-(4-methylpiperazine-1-carbonyl)indole-1-carboxylate?
tert-butyl 2-[5-[(1-benzylpyrazol-4-yl)carbamoyl]-3-(2-trimethylsilylethoxymethyl)-2H-1,3-oxazepin-7-yl]-5-(4-methylpiperazine-1-carbonyl)indole-1-carboxylate has a molecular weight of 768.00 g/mol, XLogP of 6.52, 11 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[5-[(1-benzylpyrazol-4-yl)carbamoyl]-3-(2-trimethylsilylethoxymethyl)-2H-1,3-oxazepin-7-yl]-5-(4-methylpiperazine-1-carbonyl)indole-1-carboxylate is sourced from PubChem (CID 70803750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).