tert-butyl N-[(3S)-7-(5-methyl-1,3,4-oxadiazol-2-yl)-4-oxo-3,5-dihydro-2H-1,5-benzoxazepin-3-yl]carbamate

C17H20N4O5 — CID 118564290

IUPACtert-butyl N-[(3S)-7-(5-methyl-1,3,4-oxadiazol-2-yl)-4-oxo-3,5-dihydro-2H-1,5-benzoxazepin-3-yl]carbamate
SMILESCc1nnc(-c2ccc3c(c2)NC(=O)[C@@H](NC(=O)OC(C)(C)C)CO3)o1
InChIInChI=1S/C17H20N4O5/c1-9-20-21-15(25-9)10-5-6-13-11(7-10)18-14(22)12(8-24-13)19-16(23)26-17(2,3)4/h5-7,12H,8H2,1-4H3,(H,18,22)(H,19,23)/t12-/m0/s1
InChIKeyDMYHIYXATIRQLT-LBPRGKRZSA-N
MW360.37 g/mol
LogP2.27
Rot. Bonds2

About tert-butyl N-[(3S)-7-(5-methyl-1,3,4-oxadiazol-2-yl)-4-oxo-3,5-dihydro-2H-1,5-benzoxazepin-3-yl]carbamate

tert-butyl N-[(3S)-7-(5-methyl-1,3,4-oxadiazol-2-yl)-4-oxo-3,5-dihydro-2H-1,5-benzoxazepin-3-yl]carbamate (PubChem CID 118564290) has the molecular formula C17H20N4O5 and a molecular weight of 360.37 g/mol. Its IUPAC name is tert-butyl N-[(3S)-7-(5-methyl-1,3,4-oxadiazol-2-yl)-4-oxo-3,5-dihydro-2H-1,5-benzoxazepin-3-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(3S)-7-(5-methyl-1,3,4-oxadiazol-2-yl)-4-oxo-3,5-dihydro-2H-1,5-benzoxazepin-3-yl]carbamate
PubChem CID118564290
Molecular FormulaC17H20N4O5
Molecular Weight360.37 g/mol
Exact Mass360.14
IUPAC Nametert-butyl N-[(3S)-7-(5-methyl-1,3,4-oxadiazol-2-yl)-4-oxo-3,5-dihydro-2H-1,5-benzoxazepin-3-yl]carbamate
SMILESCc1nnc(-c2ccc3c(c2)NC(=O)[C@@H](NC(=O)OC(C)(C)C)CO3)o1
InChIInChI=1S/C17H20N4O5/c1-9-20-21-15(25-9)10-5-6-13-11(7-10)18-14(22)12(8-24-13)19-16(23)26-17(2,3)4/h5-7,12H,8H2,1-4H3,(H,18,22)(H,19,23)/t12-/m0/s1
InChIKeyDMYHIYXATIRQLT-LBPRGKRZSA-N
XLogP2.27
TPSA115.58 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.37
LogP ≤ 52.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

tert-butyl N-[(3S)-7-(2-methoxyoxiran-2-yl)-4-oxo-3,5-dihydro-2H-1,5-benzoxazepin-3-yl]carbamate
CID 167005354
(3S)-3-amino-7-fluoro-3,5-dihydro-2H-1,5-benzoxazepin-4-one;tert-butyl N-[(3S)-7-fluoro-4-oxo-3,5-dihydro-2H-1,5-benzoxazepin-3-yl]carbamate
CID 159129582
tert-butyl N-[(3R)-8-chloro-4-oxo-3,5-dihydro-2H-1,5-benzoxazepin-3-yl]carbamate
CID 59362122
tert-butyl N-[(3S)-7,8-dimethoxy-4-oxo-3,5-dihydro-2H-1,5-benzoxazepin-3-yl]carbamate
CID 157046169
tert-butyl N-(2-oxo-3,4-dihydro-1H-pyrido[3,4-b][1,4]oxazepin-3-yl)carbamate
CID 146158051
tert-butyl N-[(3S)-6-iodo-4-oxo-3,5-dihydro-2H-1,5-benzoxazepin-3-yl]carbamate
CID 139416171
tert-butyl N-[(3R)-7-[5-[1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]-1,3,4-oxadiazol-2-yl]-1,1,4-trioxo-3,5-dihydro-2H-1λ6,5-benzothiazepin-3-yl]carbamate
CID 176890836
tert-butyl N-[7-bromo-4-(oxomethylidene)-3,5-dihydro-2H-1,5-benzoxazepin-3-yl]carbamate
CID 176535961
tert-butyl N-(9-fluoro-4-oxo-3,5-dihydro-2H-1,5-benzoxazepin-3-yl)carbamate
CID 67076732
benzyl (3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxo-3,5-dihydro-2H-1,5-benzoxazepine-8-carboxylate
CID 140939009
tert-butyl N-[(3S)-6,8,9-trifluoro-4-oxo-3,5-dihydro-2H-1,5-benzoxazepin-3-yl]carbamate
CID 134412879
tert-butyl N-[(3S)-2-oxo-3,4-dihydro-1H-quinolin-3-yl]carbamate
CID 57049298

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(3S)-7-(5-methyl-1,3,4-oxadiazol-2-yl)-4-oxo-3,5-dihydro-2H-1,5-benzoxazepin-3-yl]carbamate?
The IUPAC name of tert-butyl N-[(3S)-7-(5-methyl-1,3,4-oxadiazol-2-yl)-4-oxo-3,5-dihydro-2H-1,5-benzoxazepin-3-yl]carbamate (CID 118564290) is tert-butyl N-[(3S)-7-(5-methyl-1,3,4-oxadiazol-2-yl)-4-oxo-3,5-dihydro-2H-1,5-benzoxazepin-3-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(3S)-7-(5-methyl-1,3,4-oxadiazol-2-yl)-4-oxo-3,5-dihydro-2H-1,5-benzoxazepin-3-yl]carbamate?
The canonical SMILES for tert-butyl N-[(3S)-7-(5-methyl-1,3,4-oxadiazol-2-yl)-4-oxo-3,5-dihydro-2H-1,5-benzoxazepin-3-yl]carbamate is Cc1nnc(-c2ccc3c(c2)NC(=O)[C@@H](NC(=O)OC(C)(C)C)CO3)o1.
What is the InChIKey of tert-butyl N-[(3S)-7-(5-methyl-1,3,4-oxadiazol-2-yl)-4-oxo-3,5-dihydro-2H-1,5-benzoxazepin-3-yl]carbamate?
The InChIKey is DMYHIYXATIRQLT-LBPRGKRZSA-N. The full InChI is InChI=1S/C17H20N4O5/c1-9-20-21-15(25-9)10-5-6-13-11(7-10)18-14(22)12(8-24-13)19-16(23)26-17(2,3)4/h5-7,12H,8H2,1-4H3,(H,18,22)(H,19,23)/t12-/m0/s1.
What are the key properties of tert-butyl N-[(3S)-7-(5-methyl-1,3,4-oxadiazol-2-yl)-4-oxo-3,5-dihydro-2H-1,5-benzoxazepin-3-yl]carbamate?
tert-butyl N-[(3S)-7-(5-methyl-1,3,4-oxadiazol-2-yl)-4-oxo-3,5-dihydro-2H-1,5-benzoxazepin-3-yl]carbamate has a molecular weight of 360.37 g/mol, XLogP of 2.27, 2 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(3S)-7-(5-methyl-1,3,4-oxadiazol-2-yl)-4-oxo-3,5-dihydro-2H-1,5-benzoxazepin-3-yl]carbamate is sourced from PubChem (CID 118564290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).