tert-butyl 2-[(4S)-1-methyl-6-oxo-4,5-dihydro-[1,2]oxazolo[5,4-d][2]benzazepin-4-yl]acetate

C18H20N2O4 — CID 67971455

IUPACtert-butyl 2-[(4S)-1-methyl-6-oxo-4,5-dihydro-[1,2]oxazolo[5,4-d][2]benzazepin-4-yl]acetate
SMILESCc1noc2c1-c1ccccc1C(=O)N[C@H]2CC(=O)OC(C)(C)C
InChIInChI=1S/C18H20N2O4/c1-10-15-11-7-5-6-8-12(11)17(22)19-13(16(15)24-20-10)9-14(21)23-18(2,3)4/h5-8,13H,9H2,1-4H3,(H,19,22)/t13-/m0/s1
InChIKeyBOZHNSBYENKDLE-ZDUSSCGKSA-N
MW328.37 g/mol
LogP3.17
Rot. Bonds2

About tert-butyl 2-[(4S)-1-methyl-6-oxo-4,5-dihydro-[1,2]oxazolo[5,4-d][2]benzazepin-4-yl]acetate

tert-butyl 2-[(4S)-1-methyl-6-oxo-4,5-dihydro-[1,2]oxazolo[5,4-d][2]benzazepin-4-yl]acetate (PubChem CID 67971455) has the molecular formula C18H20N2O4 and a molecular weight of 328.37 g/mol. Its IUPAC name is tert-butyl 2-[(4S)-1-methyl-6-oxo-4,5-dihydro-[1,2]oxazolo[5,4-d][2]benzazepin-4-yl]acetate.

Molecular Properties

Compound Nametert-butyl 2-[(4S)-1-methyl-6-oxo-4,5-dihydro-[1,2]oxazolo[5,4-d][2]benzazepin-4-yl]acetate
PubChem CID67971455
Molecular FormulaC18H20N2O4
Molecular Weight328.37 g/mol
Exact Mass328.14
IUPAC Nametert-butyl 2-[(4S)-1-methyl-6-oxo-4,5-dihydro-[1,2]oxazolo[5,4-d][2]benzazepin-4-yl]acetate
SMILESCc1noc2c1-c1ccccc1C(=O)N[C@H]2CC(=O)OC(C)(C)C
InChIInChI=1S/C18H20N2O4/c1-10-15-11-7-5-6-8-12(11)17(22)19-13(16(15)24-20-10)9-14(21)23-18(2,3)4/h5-8,13H,9H2,1-4H3,(H,19,22)/t13-/m0/s1
InChIKeyBOZHNSBYENKDLE-ZDUSSCGKSA-N
XLogP3.17
TPSA81.43 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.37
LogP ≤ 53.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[(4S)-1-methyl-6-oxo-4,5-dihydro-[1,2]oxazolo[5,4-d][2]benzazepin-4-yl]acetate?
The IUPAC name of tert-butyl 2-[(4S)-1-methyl-6-oxo-4,5-dihydro-[1,2]oxazolo[5,4-d][2]benzazepin-4-yl]acetate (CID 67971455) is tert-butyl 2-[(4S)-1-methyl-6-oxo-4,5-dihydro-[1,2]oxazolo[5,4-d][2]benzazepin-4-yl]acetate.
What is the SMILES notation for tert-butyl 2-[(4S)-1-methyl-6-oxo-4,5-dihydro-[1,2]oxazolo[5,4-d][2]benzazepin-4-yl]acetate?
The canonical SMILES for tert-butyl 2-[(4S)-1-methyl-6-oxo-4,5-dihydro-[1,2]oxazolo[5,4-d][2]benzazepin-4-yl]acetate is Cc1noc2c1-c1ccccc1C(=O)N[C@H]2CC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl 2-[(4S)-1-methyl-6-oxo-4,5-dihydro-[1,2]oxazolo[5,4-d][2]benzazepin-4-yl]acetate?
The InChIKey is BOZHNSBYENKDLE-ZDUSSCGKSA-N. The full InChI is InChI=1S/C18H20N2O4/c1-10-15-11-7-5-6-8-12(11)17(22)19-13(16(15)24-20-10)9-14(21)23-18(2,3)4/h5-8,13H,9H2,1-4H3,(H,19,22)/t13-/m0/s1.
What are the key properties of tert-butyl 2-[(4S)-1-methyl-6-oxo-4,5-dihydro-[1,2]oxazolo[5,4-d][2]benzazepin-4-yl]acetate?
tert-butyl 2-[(4S)-1-methyl-6-oxo-4,5-dihydro-[1,2]oxazolo[5,4-d][2]benzazepin-4-yl]acetate has a molecular weight of 328.37 g/mol, XLogP of 3.17, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[(4S)-1-methyl-6-oxo-4,5-dihydro-[1,2]oxazolo[5,4-d][2]benzazepin-4-yl]acetate is sourced from PubChem (CID 67971455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).