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

C16H22N2O5 — CID 143244039

IUPACtert-butyl N-[(3S)-7-methoxy-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]carbamate
SMILESCOc1ccc2c(c1)N(C)C(=O)[C@@H](NC(=O)OC(C)(C)C)CO2
InChIInChI=1S/C16H22N2O5/c1-16(2,3)23-15(20)17-11-9-22-13-7-6-10(21-5)8-12(13)18(4)14(11)19/h6-8,11H,9H2,1-5H3,(H,17,20)/t11-/m0/s1
InChIKeyUJQVCGQDVICUOS-NSHDSACASA-N
MW322.36 g/mol
LogP1.94
Rot. Bonds2

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

tert-butyl N-[(3S)-7-methoxy-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]carbamate (PubChem CID 143244039) has the molecular formula C16H22N2O5 and a molecular weight of 322.36 g/mol. Its IUPAC name is tert-butyl N-[(3S)-7-methoxy-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(3S)-7-methoxy-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]carbamate
PubChem CID143244039
Molecular FormulaC16H22N2O5
Molecular Weight322.36 g/mol
Exact Mass322.15
IUPAC Nametert-butyl N-[(3S)-7-methoxy-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]carbamate
SMILESCOc1ccc2c(c1)N(C)C(=O)[C@@H](NC(=O)OC(C)(C)C)CO2
InChIInChI=1S/C16H22N2O5/c1-16(2,3)23-15(20)17-11-9-22-13-7-6-10(21-5)8-12(13)18(4)14(11)19/h6-8,11H,9H2,1-5H3,(H,17,20)/t11-/m0/s1
InChIKeyUJQVCGQDVICUOS-NSHDSACASA-N
XLogP1.94
TPSA77.10 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.36
LogP ≤ 51.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze tert-butyl N-[(3S)-7-methoxy-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]carbamate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

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-[4-[tert-butyl(dimethyl)silyl]oxycyclohexyl]oxy-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]carbamate
CID 167516156
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-[(3R)-6-methoxy-2,3-dihydro-1-benzofuran-3-yl]carbamate
CID 134129728
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
(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-(7-bromo-5-methyl-4-oxo-2,3-dihydropyrido[3,2-b][1,4]oxazepin-3-yl)carbamate
CID 175423563
tert-butyl N-[(3S)-7-(6,8-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrazin-7-ylmethyl)-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]carbamate
CID 156842953
(7-fluoro-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl)carbamic acid
CID 90345137
tert-butyl N-[(3S)-1-methyl-2-oxo-3,4-dihydroquinolin-3-yl]carbamate
CID 22868946
tert-butyl N-[(3S)-7,8-dimethoxy-4-oxo-3,5-dihydro-2H-1,5-benzoxazepin-3-yl]carbamate
CID 157046169

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(3S)-7-methoxy-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]carbamate?
The IUPAC name of tert-butyl N-[(3S)-7-methoxy-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]carbamate (CID 143244039) is tert-butyl N-[(3S)-7-methoxy-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(3S)-7-methoxy-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]carbamate?
The canonical SMILES for tert-butyl N-[(3S)-7-methoxy-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]carbamate is COc1ccc2c(c1)N(C)C(=O)[C@@H](NC(=O)OC(C)(C)C)CO2.
What is the InChIKey of tert-butyl N-[(3S)-7-methoxy-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]carbamate?
The InChIKey is UJQVCGQDVICUOS-NSHDSACASA-N. The full InChI is InChI=1S/C16H22N2O5/c1-16(2,3)23-15(20)17-11-9-22-13-7-6-10(21-5)8-12(13)18(4)14(11)19/h6-8,11H,9H2,1-5H3,(H,17,20)/t11-/m0/s1.
What are the key properties of tert-butyl N-[(3S)-7-methoxy-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]carbamate?
tert-butyl N-[(3S)-7-methoxy-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]carbamate has a molecular weight of 322.36 g/mol, XLogP of 1.94, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(3S)-7-methoxy-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]carbamate is sourced from PubChem (CID 143244039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).