[(3S)-7-[2-(cyclopropylamino)-2-oxoethoxy]-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl] N-tert-butylcarbamate

C20H27N3O6 — CID 175596415

IUPAC[(3S)-7-[2-(cyclopropylamino)-2-oxoethoxy]-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl] N-tert-butylcarbamate
SMILESCN1C(=O)[C@@H](OC(=O)NC(C)(C)C)COc2ccc(OCC(=O)NC3CC3)cc21
InChIInChI=1S/C20H27N3O6/c1-20(2,3)22-19(26)29-16-10-28-15-8-7-13(9-14(15)23(4)18(16)25)27-11-17(24)21-12-5-6-12/h7-9,12,16H,5-6,10-11H2,1-4H3,(H,21,24)(H,22,26)/t16-/m0/s1
InChIKeyVGBRORWZTQISDI-INIZCTEOSA-N
MW405.45 g/mol
LogP1.59
Rot. Bonds5

About [(3S)-7-[2-(cyclopropylamino)-2-oxoethoxy]-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl] N-tert-butylcarbamate

[(3S)-7-[2-(cyclopropylamino)-2-oxoethoxy]-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl] N-tert-butylcarbamate (PubChem CID 175596415) has the molecular formula C20H27N3O6 and a molecular weight of 405.45 g/mol. Its IUPAC name is [(3S)-7-[2-(cyclopropylamino)-2-oxoethoxy]-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl] N-tert-butylcarbamate.

Molecular Properties

Compound Name[(3S)-7-[2-(cyclopropylamino)-2-oxoethoxy]-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl] N-tert-butylcarbamate
PubChem CID175596415
Molecular FormulaC20H27N3O6
Molecular Weight405.45 g/mol
Exact Mass405.19
IUPAC Name[(3S)-7-[2-(cyclopropylamino)-2-oxoethoxy]-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl] N-tert-butylcarbamate
SMILESCN1C(=O)[C@@H](OC(=O)NC(C)(C)C)COc2ccc(OCC(=O)NC3CC3)cc21
InChIInChI=1S/C20H27N3O6/c1-20(2,3)22-19(26)29-16-10-28-15-8-7-13(9-14(15)23(4)18(16)25)27-11-17(24)21-12-5-6-12/h7-9,12,16H,5-6,10-11H2,1-4H3,(H,21,24)(H,22,26)/t16-/m0/s1
InChIKeyVGBRORWZTQISDI-INIZCTEOSA-N
XLogP1.59
TPSA106.20 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.45
LogP ≤ 51.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze [(3S)-7-[2-(cyclopropylamino)-2-oxoethoxy]-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl] N-tert-butylcarbamate with MolForge

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Related Compounds

(3S)-3-amino-7-(3-hydroxy-3-methylbutoxy)-5-methyl-2,3-dihydro-1,5-benzoxazepin-4-one
CID 167516289
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
N-cyclopentyl-2-[[3-(methylamino)-2,3-dihydro-1-benzofuran-6-yl]oxy]acetamide
CID 63096038
N-cyclopropyl-2-(3-methyl-4-propan-2-ylphenoxy)acetamide
CID 78759925
N-cyclododecyl-2-(4-methylphenoxy)acetamide
CID 2788426
(3S)-3-amino-7-(3-cyclohexylpropoxy)-5-methyl-2,3-dihydro-1,5-benzoxazepin-4-one;hydrochloride
CID 167516373
2-[3-[[(N-tert-butyl-N'-methylcarbamimidoyl)amino]methyl]phenoxy]-N-cyclopropylacetamide
CID 110965752
N-cyclopropyl-2-(4-methyl-2-oxochromen-7-yl)oxyacetamide
CID 2571495
N-[4-[[2-(4-chlorophenoxy)acetyl]amino]cyclohexyl]-2-(4-methoxyphenoxy)acetamide
CID 121260490
N-cyclohexyl-2-(5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-7-yl)acetamide
CID 110770827
1-benzyl-N-[7-[3-(cyclopropylamino)-3-oxopropyl]-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-1,2,4-triazole-3-carboxamide
CID 146225975
N-(4-hydroxycyclohexyl)-2-(4-propoxyphenoxy)acetamide
CID 78767377

Frequently Asked Questions

What is the IUPAC name of [(3S)-7-[2-(cyclopropylamino)-2-oxoethoxy]-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl] N-tert-butylcarbamate?
The IUPAC name of [(3S)-7-[2-(cyclopropylamino)-2-oxoethoxy]-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl] N-tert-butylcarbamate (CID 175596415) is [(3S)-7-[2-(cyclopropylamino)-2-oxoethoxy]-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl] N-tert-butylcarbamate.
What is the SMILES notation for [(3S)-7-[2-(cyclopropylamino)-2-oxoethoxy]-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl] N-tert-butylcarbamate?
The canonical SMILES for [(3S)-7-[2-(cyclopropylamino)-2-oxoethoxy]-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl] N-tert-butylcarbamate is CN1C(=O)[C@@H](OC(=O)NC(C)(C)C)COc2ccc(OCC(=O)NC3CC3)cc21.
What is the InChIKey of [(3S)-7-[2-(cyclopropylamino)-2-oxoethoxy]-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl] N-tert-butylcarbamate?
The InChIKey is VGBRORWZTQISDI-INIZCTEOSA-N. The full InChI is InChI=1S/C20H27N3O6/c1-20(2,3)22-19(26)29-16-10-28-15-8-7-13(9-14(15)23(4)18(16)25)27-11-17(24)21-12-5-6-12/h7-9,12,16H,5-6,10-11H2,1-4H3,(H,21,24)(H,22,26)/t16-/m0/s1.
What are the key properties of [(3S)-7-[2-(cyclopropylamino)-2-oxoethoxy]-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl] N-tert-butylcarbamate?
[(3S)-7-[2-(cyclopropylamino)-2-oxoethoxy]-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl] N-tert-butylcarbamate has a molecular weight of 405.45 g/mol, XLogP of 1.59, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S)-7-[2-(cyclopropylamino)-2-oxoethoxy]-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl] N-tert-butylcarbamate is sourced from PubChem (CID 175596415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).