tert-butyl N-(7-bromo-5-methyl-4-oxo-2,3-dihydropyrido[3,2-b][1,4]oxazepin-3-yl)carbamate

C14H18BrN3O4 — CID 175423563

IUPACtert-butyl N-(7-bromo-5-methyl-4-oxo-2,3-dihydropyrido[3,2-b][1,4]oxazepin-3-yl)carbamate
SMILESCN1C(=O)C(NC(=O)OC(C)(C)C)COc2ccc(Br)nc21
InChIInChI=1S/C14H18BrN3O4/c1-14(2,3)22-13(20)16-8-7-21-9-5-6-10(15)17-11(9)18(4)12(8)19/h5-6,8H,7H2,1-4H3,(H,16,20)
InChIKeyXHOCNHPYFPRCJN-UHFFFAOYSA-N
MW372.22 g/mol
LogP2.09
Rot. Bonds1

About tert-butyl N-(7-bromo-5-methyl-4-oxo-2,3-dihydropyrido[3,2-b][1,4]oxazepin-3-yl)carbamate

tert-butyl N-(7-bromo-5-methyl-4-oxo-2,3-dihydropyrido[3,2-b][1,4]oxazepin-3-yl)carbamate (PubChem CID 175423563) has the molecular formula C14H18BrN3O4 and a molecular weight of 372.22 g/mol. Its IUPAC name is tert-butyl N-(7-bromo-5-methyl-4-oxo-2,3-dihydropyrido[3,2-b][1,4]oxazepin-3-yl)carbamate.

Molecular Properties

Compound Nametert-butyl N-(7-bromo-5-methyl-4-oxo-2,3-dihydropyrido[3,2-b][1,4]oxazepin-3-yl)carbamate
PubChem CID175423563
Molecular FormulaC14H18BrN3O4
Molecular Weight372.22 g/mol
Exact Mass371.05
IUPAC Nametert-butyl N-(7-bromo-5-methyl-4-oxo-2,3-dihydropyrido[3,2-b][1,4]oxazepin-3-yl)carbamate
SMILESCN1C(=O)C(NC(=O)OC(C)(C)C)COc2ccc(Br)nc21
InChIInChI=1S/C14H18BrN3O4/c1-14(2,3)22-13(20)16-8-7-21-9-5-6-10(15)17-11(9)18(4)12(8)19/h5-6,8H,7H2,1-4H3,(H,16,20)
InChIKeyXHOCNHPYFPRCJN-UHFFFAOYSA-N
XLogP2.09
TPSA80.76 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.22
LogP ≤ 52.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Related Compounds

tert-butyl N-[(3S)-5-methyl-7-(8-oxa-2-azaspiro[4.5]decan-2-yl)-4-oxo-2,3-dihydropyrido[3,2-b][1,4]oxazepin-3-yl]carbamate
CID 159415596
tert-butyl N-[(3S)-7-methoxy-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]carbamate
CID 143244039
tert-butyl N-[(3S)-5-methyl-4-oxo-7-(piperidine-1-carbonyl)-2,3-dihydro-1,5-benzoxazepin-3-yl]carbamate
CID 167516360
tert-butyl N-[(3S)-5-methyl-7-(4-methylpiperazine-1-carbonyl)-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]carbamate
CID 167516234
tert-butyl N-[(3S)-7-[4-[tert-butyl(dimethyl)silyl]oxycyclohexyl]oxy-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]carbamate
CID 167516156
(3S)-5-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-sulfanylidene-2,3-dihydro-1,5-benzoxazepine-7-carboxylic acid
CID 164835668
tert-butyl N-[(3S)-5-methyl-7-[(3R)-1-methylpyrrolidin-3-yl]oxy-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]carbamate
CID 167516176
tert-butyl N-[(3S)-7-[(2-hydroxy-2-methylpropoxy)carbamoyl]-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]carbamate
CID 167516287
tert-butyl N-(1-methyl-2,5-dioxopyrrolidin-3-yl)carbamate
CID 58735408
tert-butyl N-[7-bromo-4-(oxomethylidene)-3,5-dihydro-2H-1,5-benzoxazepin-3-yl]carbamate
CID 176535961
tert-butyl N-[(11S)-9-methyl-10-oxo-1,7,9-triazatricyclo[6.4.1.04,13]trideca-2,4(13),5,7-tetraen-11-yl]carbamate
CID 176628918
tert-butyl N-(2-oxo-3,4-dihydro-1H-pyrido[3,4-b][1,4]oxazepin-3-yl)carbamate
CID 146158051

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-(7-bromo-5-methyl-4-oxo-2,3-dihydropyrido[3,2-b][1,4]oxazepin-3-yl)carbamate?
The IUPAC name of tert-butyl N-(7-bromo-5-methyl-4-oxo-2,3-dihydropyrido[3,2-b][1,4]oxazepin-3-yl)carbamate (CID 175423563) is tert-butyl N-(7-bromo-5-methyl-4-oxo-2,3-dihydropyrido[3,2-b][1,4]oxazepin-3-yl)carbamate.
What is the SMILES notation for tert-butyl N-(7-bromo-5-methyl-4-oxo-2,3-dihydropyrido[3,2-b][1,4]oxazepin-3-yl)carbamate?
The canonical SMILES for tert-butyl N-(7-bromo-5-methyl-4-oxo-2,3-dihydropyrido[3,2-b][1,4]oxazepin-3-yl)carbamate is CN1C(=O)C(NC(=O)OC(C)(C)C)COc2ccc(Br)nc21.
What is the InChIKey of tert-butyl N-(7-bromo-5-methyl-4-oxo-2,3-dihydropyrido[3,2-b][1,4]oxazepin-3-yl)carbamate?
The InChIKey is XHOCNHPYFPRCJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18BrN3O4/c1-14(2,3)22-13(20)16-8-7-21-9-5-6-10(15)17-11(9)18(4)12(8)19/h5-6,8H,7H2,1-4H3,(H,16,20).
What are the key properties of tert-butyl N-(7-bromo-5-methyl-4-oxo-2,3-dihydropyrido[3,2-b][1,4]oxazepin-3-yl)carbamate?
tert-butyl N-(7-bromo-5-methyl-4-oxo-2,3-dihydropyrido[3,2-b][1,4]oxazepin-3-yl)carbamate has a molecular weight of 372.22 g/mol, XLogP of 2.09, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-(7-bromo-5-methyl-4-oxo-2,3-dihydropyrido[3,2-b][1,4]oxazepin-3-yl)carbamate is sourced from PubChem (CID 175423563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).