tert-butyl N-[1-[(2,4-dimethoxyphenyl)methyl]-7-oxo-3,4-dihydro-2H-azepin-6-yl]carbamate

C20H28N2O5 — CID 102179433

IUPACtert-butyl N-[1-[(2,4-dimethoxyphenyl)methyl]-7-oxo-3,4-dihydro-2H-azepin-6-yl]carbamate
SMILESCOc1ccc(CN2CCCC=C(NC(=O)OC(C)(C)C)C2=O)c(OC)c1
InChIInChI=1S/C20H28N2O5/c1-20(2,3)27-19(24)21-16-8-6-7-11-22(18(16)23)13-14-9-10-15(25-4)12-17(14)26-5/h8-10,12H,6-7,11,13H2,1-5H3,(H,21,24)
InChIKeyQJSJSEFWKDUFHB-UHFFFAOYSA-N
MW376.45 g/mol
LogP3.23
Rot. Bonds5

About tert-butyl N-[1-[(2,4-dimethoxyphenyl)methyl]-7-oxo-3,4-dihydro-2H-azepin-6-yl]carbamate

tert-butyl N-[1-[(2,4-dimethoxyphenyl)methyl]-7-oxo-3,4-dihydro-2H-azepin-6-yl]carbamate (PubChem CID 102179433) has the molecular formula C20H28N2O5 and a molecular weight of 376.45 g/mol. Its IUPAC name is tert-butyl N-[1-[(2,4-dimethoxyphenyl)methyl]-7-oxo-3,4-dihydro-2H-azepin-6-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[1-[(2,4-dimethoxyphenyl)methyl]-7-oxo-3,4-dihydro-2H-azepin-6-yl]carbamate
PubChem CID102179433
Molecular FormulaC20H28N2O5
Molecular Weight376.45 g/mol
Exact Mass376.20
IUPAC Nametert-butyl N-[1-[(2,4-dimethoxyphenyl)methyl]-7-oxo-3,4-dihydro-2H-azepin-6-yl]carbamate
SMILESCOc1ccc(CN2CCCC=C(NC(=O)OC(C)(C)C)C2=O)c(OC)c1
InChIInChI=1S/C20H28N2O5/c1-20(2,3)27-19(24)21-16-8-6-7-11-22(18(16)23)13-14-9-10-15(25-4)12-17(14)26-5/h8-10,12H,6-7,11,13H2,1-5H3,(H,21,24)
InChIKeyQJSJSEFWKDUFHB-UHFFFAOYSA-N
XLogP3.23
TPSA77.10 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.45
LogP ≤ 53.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze tert-butyl N-[1-[(2,4-dimethoxyphenyl)methyl]-7-oxo-3,4-dihydro-2H-azepin-6-yl]carbamate with MolForge

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Related Compounds

[1-[(2,4-dimethoxyphenyl)methyl]-6-[(2-methylpropan-2-yl)oxycarbonylamino]-7-oxo-3,4-dihydro-2H-azepin-3-yl] acetate
CID 102179442
tert-butyl N-(1-benzyl-7-oxo-3,4-dihydro-2H-azepin-6-yl)carbamate
CID 102179434
methyl 2-[1-[(2,4-dimethoxyphenyl)methyl]-6-oxo-2,3-dihydropyridin-5-yl]acetate
CID 57443431
tert-butyl (4R)-2-[(2,4-dimethoxyphenyl)methyl]-3-oxo-2,5-diazaspiro[3.4]octane-5-carboxylate
CID 97305379
tert-butyl N-[2-[(2,4-dimethoxyphenyl)methylamino]ethyl]carbamate
CID 103641097
tert-butyl N-[(4R)-4-but-3-enyl-1-[(2,4-dimethoxyphenyl)methyl]-4-ethyl-6-oxo-5H-pyrimidin-2-yl]carbamate
CID 168919160
tert-butyl N-[1-[(2,4-dimethoxyphenyl)methylamino]-2-methyl-1-oxopropan-2-yl]carbamate
CID 130363598
methyl 1-[(2,4-dimethoxyphenyl)methyl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxoazetidine-2-carboxylate
CID 23470103
ethyl (4S)-5-[(3S)-1-[(2,4-dimethoxyphenyl)methyl]-2-oxopyrrolidin-3-yl]-4-[(2-methylpropan-2-yl)oxycarbonylamino]pent-2-enoate
CID 91490455
1-[(2,4-dimethoxyphenyl)methyl]-4-[2-[(2,4-dimethoxyphenyl)methylamino]ethyl]piperazine-2,3-dione;hydrochloride
CID 139953981
1-[(2,4-dimethoxyphenyl)methyl]-5-oxopyrrolidine-3-carboxylic acid
CID 11254461
tert-butyl N-[2-(2-cyclopentyl-2-hydroxyethyl)-4-methoxyphenyl]carbamate
CID 67684676

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-[(2,4-dimethoxyphenyl)methyl]-7-oxo-3,4-dihydro-2H-azepin-6-yl]carbamate?
The IUPAC name of tert-butyl N-[1-[(2,4-dimethoxyphenyl)methyl]-7-oxo-3,4-dihydro-2H-azepin-6-yl]carbamate (CID 102179433) is tert-butyl N-[1-[(2,4-dimethoxyphenyl)methyl]-7-oxo-3,4-dihydro-2H-azepin-6-yl]carbamate.
What is the SMILES notation for tert-butyl N-[1-[(2,4-dimethoxyphenyl)methyl]-7-oxo-3,4-dihydro-2H-azepin-6-yl]carbamate?
The canonical SMILES for tert-butyl N-[1-[(2,4-dimethoxyphenyl)methyl]-7-oxo-3,4-dihydro-2H-azepin-6-yl]carbamate is COc1ccc(CN2CCCC=C(NC(=O)OC(C)(C)C)C2=O)c(OC)c1.
What is the InChIKey of tert-butyl N-[1-[(2,4-dimethoxyphenyl)methyl]-7-oxo-3,4-dihydro-2H-azepin-6-yl]carbamate?
The InChIKey is QJSJSEFWKDUFHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28N2O5/c1-20(2,3)27-19(24)21-16-8-6-7-11-22(18(16)23)13-14-9-10-15(25-4)12-17(14)26-5/h8-10,12H,6-7,11,13H2,1-5H3,(H,21,24).
What are the key properties of tert-butyl N-[1-[(2,4-dimethoxyphenyl)methyl]-7-oxo-3,4-dihydro-2H-azepin-6-yl]carbamate?
tert-butyl N-[1-[(2,4-dimethoxyphenyl)methyl]-7-oxo-3,4-dihydro-2H-azepin-6-yl]carbamate has a molecular weight of 376.45 g/mol, XLogP of 3.23, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[1-[(2,4-dimethoxyphenyl)methyl]-7-oxo-3,4-dihydro-2H-azepin-6-yl]carbamate is sourced from PubChem (CID 102179433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).