benzyl N-[4-(2-methylpropyl)-3-oxo-5H-1,4-benzoxazepin-7-yl]carbamate

C21H24N2O4 — CID 42801680

IUPACbenzyl N-[4-(2-methylpropyl)-3-oxo-5H-1,4-benzoxazepin-7-yl]carbamate
SMILESCC(C)CN1Cc2cc(NC(=O)OCc3ccccc3)ccc2OCC1=O
InChIInChI=1S/C21H24N2O4/c1-15(2)11-23-12-17-10-18(8-9-19(17)26-14-20(23)24)22-21(25)27-13-16-6-4-3-5-7-16/h3-10,15H,11-14H2,1-2H3,(H,22,25)
InChIKeyYPDCBBCNOBFHGQ-UHFFFAOYSA-N
MW368.43 g/mol
LogP3.81
Rot. Bonds5

About benzyl N-[4-(2-methylpropyl)-3-oxo-5H-1,4-benzoxazepin-7-yl]carbamate

benzyl N-[4-(2-methylpropyl)-3-oxo-5H-1,4-benzoxazepin-7-yl]carbamate (PubChem CID 42801680) has the molecular formula C21H24N2O4 and a molecular weight of 368.43 g/mol. Its IUPAC name is benzyl N-[4-(2-methylpropyl)-3-oxo-5H-1,4-benzoxazepin-7-yl]carbamate.

Molecular Properties

Compound Namebenzyl N-[4-(2-methylpropyl)-3-oxo-5H-1,4-benzoxazepin-7-yl]carbamate
PubChem CID42801680
Molecular FormulaC21H24N2O4
Molecular Weight368.43 g/mol
Exact Mass368.17
IUPAC Namebenzyl N-[4-(2-methylpropyl)-3-oxo-5H-1,4-benzoxazepin-7-yl]carbamate
SMILESCC(C)CN1Cc2cc(NC(=O)OCc3ccccc3)ccc2OCC1=O
InChIInChI=1S/C21H24N2O4/c1-15(2)11-23-12-17-10-18(8-9-19(17)26-14-20(23)24)22-21(25)27-13-16-6-4-3-5-7-16/h3-10,15H,11-14H2,1-2H3,(H,22,25)
InChIKeyYPDCBBCNOBFHGQ-UHFFFAOYSA-N
XLogP3.81
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.43
LogP ≤ 53.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

benzyl N-(4-cyclohexyl-2-ethyl-3-oxo-5H-1,4-benzoxazepin-7-yl)carbamate
CID 42801571
benzyl N-[(2R)-2-ethyl-3-oxo-4-(2-phenoxyethyl)-5H-1,4-benzoxazepin-7-yl]carbamate
CID 93124093
benzyl N-(2-oxo-1-propan-2-yl-3,4-dihydroquinolin-6-yl)carbamate
CID 54242778
3,5-dimethoxy-N-[3-oxo-4-(2-phenylethyl)-5H-1,4-benzoxazepin-7-yl]benzamide
CID 42801703
N-(4-benzyl-3-oxo-5H-1,4-benzoxazepin-7-yl)-2-(4-fluorophenyl)acetamide
CID 42801683
benzyl N-(4-methyl-2,3-dihydro-1,4-benzoxazin-6-yl)carbamate
CID 110639583
benzyl N-(3,4-dihydro-1H-isochromen-6-yl)carbamate
CID 86594253
4-benzyl-N-(4-ethylphenyl)-3-oxo-5H-1,4-benzoxazepine-7-carboxamide
CID 91894734
benzyl N-[3-(aminomethyl)-2-(2-methylpropyl)-1-oxo-4-phenylisoquinolin-6-yl]carbamate
CID 22175369
7-amino-4-(2-phenylethyl)-5H-1,4-benzoxazepin-3-one
CID 42801458
benzyl N-(1-ethyl-6-oxo-3-pyridinyl)carbamate
CID 130157687
2-[4-methoxy-6-(phenylmethoxycarbonylamino)-3,4-dihydro-2H-chromen-3-yl]acetic acid
CID 139805620

Frequently Asked Questions

What is the IUPAC name of benzyl N-[4-(2-methylpropyl)-3-oxo-5H-1,4-benzoxazepin-7-yl]carbamate?
The IUPAC name of benzyl N-[4-(2-methylpropyl)-3-oxo-5H-1,4-benzoxazepin-7-yl]carbamate (CID 42801680) is benzyl N-[4-(2-methylpropyl)-3-oxo-5H-1,4-benzoxazepin-7-yl]carbamate.
What is the SMILES notation for benzyl N-[4-(2-methylpropyl)-3-oxo-5H-1,4-benzoxazepin-7-yl]carbamate?
The canonical SMILES for benzyl N-[4-(2-methylpropyl)-3-oxo-5H-1,4-benzoxazepin-7-yl]carbamate is CC(C)CN1Cc2cc(NC(=O)OCc3ccccc3)ccc2OCC1=O.
What is the InChIKey of benzyl N-[4-(2-methylpropyl)-3-oxo-5H-1,4-benzoxazepin-7-yl]carbamate?
The InChIKey is YPDCBBCNOBFHGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N2O4/c1-15(2)11-23-12-17-10-18(8-9-19(17)26-14-20(23)24)22-21(25)27-13-16-6-4-3-5-7-16/h3-10,15H,11-14H2,1-2H3,(H,22,25).
What are the key properties of benzyl N-[4-(2-methylpropyl)-3-oxo-5H-1,4-benzoxazepin-7-yl]carbamate?
benzyl N-[4-(2-methylpropyl)-3-oxo-5H-1,4-benzoxazepin-7-yl]carbamate has a molecular weight of 368.43 g/mol, XLogP of 3.81, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[4-(2-methylpropyl)-3-oxo-5H-1,4-benzoxazepin-7-yl]carbamate is sourced from PubChem (CID 42801680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).