tert-butyl N-(2-oxo-3,4-dihydro-1H-pyrido[3,4-b][1,4]oxazepin-3-yl)carbamate

C13H17N3O4 — CID 146158051

IUPACtert-butyl N-(2-oxo-3,4-dihydro-1H-pyrido[3,4-b][1,4]oxazepin-3-yl)carbamate
SMILESCC(C)(C)OC(=O)NC1COc2cnccc2NC1=O
InChIInChI=1S/C13H17N3O4/c1-13(2,3)20-12(18)16-9-7-19-10-6-14-5-4-8(10)15-11(9)17/h4-6,9H,7H2,1-3H3,(H,15,17)(H,16,18)
InChIKeyUFYOBTNOIPYVDW-UHFFFAOYSA-N
MW279.30 g/mol
LogP1.31
Rot. Bonds1

About tert-butyl N-(2-oxo-3,4-dihydro-1H-pyrido[3,4-b][1,4]oxazepin-3-yl)carbamate

tert-butyl N-(2-oxo-3,4-dihydro-1H-pyrido[3,4-b][1,4]oxazepin-3-yl)carbamate (PubChem CID 146158051) has the molecular formula C13H17N3O4 and a molecular weight of 279.30 g/mol. Its IUPAC name is tert-butyl N-(2-oxo-3,4-dihydro-1H-pyrido[3,4-b][1,4]oxazepin-3-yl)carbamate.

Molecular Properties

Compound Nametert-butyl N-(2-oxo-3,4-dihydro-1H-pyrido[3,4-b][1,4]oxazepin-3-yl)carbamate
PubChem CID146158051
Molecular FormulaC13H17N3O4
Molecular Weight279.30 g/mol
Exact Mass279.12
IUPAC Nametert-butyl N-(2-oxo-3,4-dihydro-1H-pyrido[3,4-b][1,4]oxazepin-3-yl)carbamate
SMILESCC(C)(C)OC(=O)NC1COc2cnccc2NC1=O
InChIInChI=1S/C13H17N3O4/c1-13(2,3)20-12(18)16-9-7-19-10-6-14-5-4-8(10)15-11(9)17/h4-6,9H,7H2,1-3H3,(H,15,17)(H,16,18)
InChIKeyUFYOBTNOIPYVDW-UHFFFAOYSA-N
XLogP1.31
TPSA89.55 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.30
LogP ≤ 51.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze tert-butyl N-(2-oxo-3,4-dihydro-1H-pyrido[3,4-b][1,4]oxazepin-3-yl)carbamate with MolForge

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Related Compounds

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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-[(3S)-7-(2-methoxyoxiran-2-yl)-4-oxo-3,5-dihydro-2H-1,5-benzoxazepin-3-yl]carbamate
CID 167005354
tert-butyl N-[(3S)-6-iodo-4-oxo-3,5-dihydro-2H-1,5-benzoxazepin-3-yl]carbamate
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tert-butyl N-(9-fluoro-4-oxo-3,5-dihydro-2H-1,5-benzoxazepin-3-yl)carbamate
CID 67076732
(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-[(3S)-7-(5-methyl-1,3,4-oxadiazol-2-yl)-4-oxo-3,5-dihydro-2H-1,5-benzoxazepin-3-yl]carbamate
CID 118564290
benzyl (3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxo-3,5-dihydro-2H-1,5-benzoxazepine-8-carboxylate
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tert-butyl N-(6-oxo-5,7,8,9-tetrahydropyrimido[4,5-b][1,4]diazepin-7-yl)carbamate
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tert-butyl N-[(7S)-6-oxo-5,7,8,9-tetrahydropyrimido[4,5-b][1,4]diazepin-7-yl]carbamate
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tert-butyl N-[(3S)-2-oxo-3,4-dihydro-1H-quinolin-3-yl]carbamate
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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-(2-oxo-3,4-dihydro-1H-pyrido[3,4-b][1,4]oxazepin-3-yl)carbamate?
The IUPAC name of tert-butyl N-(2-oxo-3,4-dihydro-1H-pyrido[3,4-b][1,4]oxazepin-3-yl)carbamate (CID 146158051) is tert-butyl N-(2-oxo-3,4-dihydro-1H-pyrido[3,4-b][1,4]oxazepin-3-yl)carbamate.
What is the SMILES notation for tert-butyl N-(2-oxo-3,4-dihydro-1H-pyrido[3,4-b][1,4]oxazepin-3-yl)carbamate?
The canonical SMILES for tert-butyl N-(2-oxo-3,4-dihydro-1H-pyrido[3,4-b][1,4]oxazepin-3-yl)carbamate is CC(C)(C)OC(=O)NC1COc2cnccc2NC1=O.
What is the InChIKey of tert-butyl N-(2-oxo-3,4-dihydro-1H-pyrido[3,4-b][1,4]oxazepin-3-yl)carbamate?
The InChIKey is UFYOBTNOIPYVDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N3O4/c1-13(2,3)20-12(18)16-9-7-19-10-6-14-5-4-8(10)15-11(9)17/h4-6,9H,7H2,1-3H3,(H,15,17)(H,16,18).
What are the key properties of tert-butyl N-(2-oxo-3,4-dihydro-1H-pyrido[3,4-b][1,4]oxazepin-3-yl)carbamate?
tert-butyl N-(2-oxo-3,4-dihydro-1H-pyrido[3,4-b][1,4]oxazepin-3-yl)carbamate has a molecular weight of 279.30 g/mol, XLogP of 1.31, 1 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-(2-oxo-3,4-dihydro-1H-pyrido[3,4-b][1,4]oxazepin-3-yl)carbamate is sourced from PubChem (CID 146158051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).