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

C21H30N4O5 — CID 167516234

IUPACtert-butyl N-[(3S)-5-methyl-7-(4-methylpiperazine-1-carbonyl)-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]carbamate
SMILESCN1CCN(C(=O)c2ccc3c(c2)N(C)C(=O)[C@@H](NC(=O)OC(C)(C)C)CO3)CC1
InChIInChI=1S/C21H30N4O5/c1-21(2,3)30-20(28)22-15-13-29-17-7-6-14(12-16(17)24(5)19(15)27)18(26)25-10-8-23(4)9-11-25/h6-7,12,15H,8-11,13H2,1-5H3,(H,22,28)/t15-/m0/s1
InChIKeyZEWPLEMZGCILKL-HNNXBMFYSA-N
MW418.49 g/mol
LogP1.32
Rot. Bonds2

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

tert-butyl N-[(3S)-5-methyl-7-(4-methylpiperazine-1-carbonyl)-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]carbamate (PubChem CID 167516234) has the molecular formula C21H30N4O5 and a molecular weight of 418.49 g/mol. Its IUPAC name is tert-butyl N-[(3S)-5-methyl-7-(4-methylpiperazine-1-carbonyl)-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(3S)-5-methyl-7-(4-methylpiperazine-1-carbonyl)-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]carbamate
PubChem CID167516234
Molecular FormulaC21H30N4O5
Molecular Weight418.49 g/mol
Exact Mass418.22
IUPAC Nametert-butyl N-[(3S)-5-methyl-7-(4-methylpiperazine-1-carbonyl)-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]carbamate
SMILESCN1CCN(C(=O)c2ccc3c(c2)N(C)C(=O)[C@@H](NC(=O)OC(C)(C)C)CO3)CC1
InChIInChI=1S/C21H30N4O5/c1-21(2,3)30-20(28)22-15-13-29-17-7-6-14(12-16(17)24(5)19(15)27)18(26)25-10-8-23(4)9-11-25/h6-7,12,15H,8-11,13H2,1-5H3,(H,22,28)/t15-/m0/s1
InChIKeyZEWPLEMZGCILKL-HNNXBMFYSA-N
XLogP1.32
TPSA91.42 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.49
LogP ≤ 51.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

tert-butyl N-[(3S)-5-methyl-4-oxo-7-(piperidine-1-carbonyl)-2,3-dihydro-1,5-benzoxazepin-3-yl]carbamate
CID 167516360
(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)-7-methoxy-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]carbamate
CID 143244039
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-[(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
[(3S)-7-(4-hydroxy-4-methylpiperidine-1-carbonyl)-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl] N-tert-butylcarbamate
CID 175596467
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
[(3S)-5-methyl-7-(morpholine-4-carbonyl)-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl] carbamate
CID 175596378
tert-butyl N-[(3S)-1-methyl-2-oxo-3,4-dihydroquinolin-3-yl]carbamate
CID 22868946
6-[4-(2,2-dimethylpropanoyl)piperazine-1-carbonyl]-4-methyl-1,4-benzoxazin-3-one
CID 110801473

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(3S)-5-methyl-7-(4-methylpiperazine-1-carbonyl)-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]carbamate?
The IUPAC name of tert-butyl N-[(3S)-5-methyl-7-(4-methylpiperazine-1-carbonyl)-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]carbamate (CID 167516234) is tert-butyl N-[(3S)-5-methyl-7-(4-methylpiperazine-1-carbonyl)-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(3S)-5-methyl-7-(4-methylpiperazine-1-carbonyl)-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]carbamate?
The canonical SMILES for tert-butyl N-[(3S)-5-methyl-7-(4-methylpiperazine-1-carbonyl)-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]carbamate is CN1CCN(C(=O)c2ccc3c(c2)N(C)C(=O)[C@@H](NC(=O)OC(C)(C)C)CO3)CC1.
What is the InChIKey of tert-butyl N-[(3S)-5-methyl-7-(4-methylpiperazine-1-carbonyl)-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]carbamate?
The InChIKey is ZEWPLEMZGCILKL-HNNXBMFYSA-N. The full InChI is InChI=1S/C21H30N4O5/c1-21(2,3)30-20(28)22-15-13-29-17-7-6-14(12-16(17)24(5)19(15)27)18(26)25-10-8-23(4)9-11-25/h6-7,12,15H,8-11,13H2,1-5H3,(H,22,28)/t15-/m0/s1.
What are the key properties of tert-butyl N-[(3S)-5-methyl-7-(4-methylpiperazine-1-carbonyl)-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]carbamate?
tert-butyl N-[(3S)-5-methyl-7-(4-methylpiperazine-1-carbonyl)-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]carbamate has a molecular weight of 418.49 g/mol, XLogP of 1.32, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(3S)-5-methyl-7-(4-methylpiperazine-1-carbonyl)-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]carbamate is sourced from PubChem (CID 167516234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).