tert-butyl (4S)-1-methyl-4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-6-oxo-4H-[1,2]oxazolo[5,4-d][2]benzazepine-5-carboxylate

C23H28N2O6 — CID 126620072

IUPACtert-butyl (4S)-1-methyl-4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-6-oxo-4H-[1,2]oxazolo[5,4-d][2]benzazepine-5-carboxylate
SMILESCc1noc2c1-c1ccccc1C(=O)N(C(=O)OC(C)(C)C)[C@H]2CC(=O)OC(C)(C)C
InChIInChI=1S/C23H28N2O6/c1-13-18-14-10-8-9-11-15(14)20(27)25(21(28)30-23(5,6)7)16(19(18)31-24-13)12-17(26)29-22(2,3)4/h8-11,16H,12H2,1-7H3/t16-/m0/s1
InChIKeyVOGMFWTVLZRVJH-INIZCTEOSA-N
MW428.49 g/mol
LogP4.81
Rot. Bonds2

About tert-butyl (4S)-1-methyl-4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-6-oxo-4H-[1,2]oxazolo[5,4-d][2]benzazepine-5-carboxylate

tert-butyl (4S)-1-methyl-4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-6-oxo-4H-[1,2]oxazolo[5,4-d][2]benzazepine-5-carboxylate (PubChem CID 126620072) has the molecular formula C23H28N2O6 and a molecular weight of 428.49 g/mol. Its IUPAC name is tert-butyl (4S)-1-methyl-4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-6-oxo-4H-[1,2]oxazolo[5,4-d][2]benzazepine-5-carboxylate.

Molecular Properties

Compound Nametert-butyl (4S)-1-methyl-4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-6-oxo-4H-[1,2]oxazolo[5,4-d][2]benzazepine-5-carboxylate
PubChem CID126620072
Molecular FormulaC23H28N2O6
Molecular Weight428.49 g/mol
Exact Mass428.19
IUPAC Nametert-butyl (4S)-1-methyl-4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-6-oxo-4H-[1,2]oxazolo[5,4-d][2]benzazepine-5-carboxylate
SMILESCc1noc2c1-c1ccccc1C(=O)N(C(=O)OC(C)(C)C)[C@H]2CC(=O)OC(C)(C)C
InChIInChI=1S/C23H28N2O6/c1-13-18-14-10-8-9-11-15(14)20(27)25(21(28)30-23(5,6)7)16(19(18)31-24-13)12-17(26)29-22(2,3)4/h8-11,16H,12H2,1-7H3/t16-/m0/s1
InChIKeyVOGMFWTVLZRVJH-INIZCTEOSA-N
XLogP4.81
TPSA98.94 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.49
LogP ≤ 54.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (4S)-1-methyl-4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-6-oxo-4H-[1,2]oxazolo[5,4-d][2]benzazepine-5-carboxylate?
The IUPAC name of tert-butyl (4S)-1-methyl-4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-6-oxo-4H-[1,2]oxazolo[5,4-d][2]benzazepine-5-carboxylate (CID 126620072) is tert-butyl (4S)-1-methyl-4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-6-oxo-4H-[1,2]oxazolo[5,4-d][2]benzazepine-5-carboxylate.
What is the SMILES notation for tert-butyl (4S)-1-methyl-4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-6-oxo-4H-[1,2]oxazolo[5,4-d][2]benzazepine-5-carboxylate?
The canonical SMILES for tert-butyl (4S)-1-methyl-4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-6-oxo-4H-[1,2]oxazolo[5,4-d][2]benzazepine-5-carboxylate is Cc1noc2c1-c1ccccc1C(=O)N(C(=O)OC(C)(C)C)[C@H]2CC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl (4S)-1-methyl-4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-6-oxo-4H-[1,2]oxazolo[5,4-d][2]benzazepine-5-carboxylate?
The InChIKey is VOGMFWTVLZRVJH-INIZCTEOSA-N. The full InChI is InChI=1S/C23H28N2O6/c1-13-18-14-10-8-9-11-15(14)20(27)25(21(28)30-23(5,6)7)16(19(18)31-24-13)12-17(26)29-22(2,3)4/h8-11,16H,12H2,1-7H3/t16-/m0/s1.
What are the key properties of tert-butyl (4S)-1-methyl-4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-6-oxo-4H-[1,2]oxazolo[5,4-d][2]benzazepine-5-carboxylate?
tert-butyl (4S)-1-methyl-4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-6-oxo-4H-[1,2]oxazolo[5,4-d][2]benzazepine-5-carboxylate has a molecular weight of 428.49 g/mol, XLogP of 4.81, 2 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (4S)-1-methyl-4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-6-oxo-4H-[1,2]oxazolo[5,4-d][2]benzazepine-5-carboxylate is sourced from PubChem (CID 126620072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).