benzyl N-(3,3-dimethyl-4-oxo-5-propyl-2H-1,5-benzoxazepin-8-yl)carbamate

C22H26N2O4 — CID 40886862

IUPACbenzyl N-(3,3-dimethyl-4-oxo-5-propyl-2H-1,5-benzoxazepin-8-yl)carbamate
SMILESCCCN1C(=O)C(C)(C)COc2cc(NC(=O)OCc3ccccc3)ccc21
InChIInChI=1S/C22H26N2O4/c1-4-12-24-18-11-10-17(13-19(18)28-15-22(2,3)20(24)25)23-21(26)27-14-16-8-6-5-7-9-16/h5-11,13H,4,12,14-15H2,1-3H3,(H,23,26)
InChIKeyATJFQRMWIKLTSO-UHFFFAOYSA-N
MW382.46 g/mol
LogP4.60
Rot. Bonds5

About benzyl N-(3,3-dimethyl-4-oxo-5-propyl-2H-1,5-benzoxazepin-8-yl)carbamate

benzyl N-(3,3-dimethyl-4-oxo-5-propyl-2H-1,5-benzoxazepin-8-yl)carbamate (PubChem CID 40886862) has the molecular formula C22H26N2O4 and a molecular weight of 382.46 g/mol. Its IUPAC name is benzyl N-(3,3-dimethyl-4-oxo-5-propyl-2H-1,5-benzoxazepin-8-yl)carbamate.

Molecular Properties

Compound Namebenzyl N-(3,3-dimethyl-4-oxo-5-propyl-2H-1,5-benzoxazepin-8-yl)carbamate
PubChem CID40886862
Molecular FormulaC22H26N2O4
Molecular Weight382.46 g/mol
Exact Mass382.19
IUPAC Namebenzyl N-(3,3-dimethyl-4-oxo-5-propyl-2H-1,5-benzoxazepin-8-yl)carbamate
SMILESCCCN1C(=O)C(C)(C)COc2cc(NC(=O)OCc3ccccc3)ccc21
InChIInChI=1S/C22H26N2O4/c1-4-12-24-18-11-10-17(13-19(18)28-15-22(2,3)20(24)25)23-21(26)27-14-16-8-6-5-7-9-16/h5-11,13H,4,12,14-15H2,1-3H3,(H,23,26)
InChIKeyATJFQRMWIKLTSO-UHFFFAOYSA-N
XLogP4.60
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.46
LogP ≤ 54.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-(3,3-dimethyl-4-oxo-5-propyl-2H-1,5-benzoxazepin-8-yl)-2-phenylethanesulfonamide
CID 40956907
4-bromo-N-(3,3-dimethyl-4-oxo-5-propyl-2H-1,5-benzoxazepin-8-yl)benzamide
CID 40886875
4-chloro-N-(3,3-dimethyl-4-oxo-5-propyl-2H-1,5-benzoxazepin-8-yl)benzamide
CID 40886812
N-(3,3-dimethyl-4-oxo-5-propyl-2H-1,5-benzoxazepin-8-yl)adamantane-1-carboxamide
CID 40886831
5-chloro-N-(3,3-dimethyl-4-oxo-5-propyl-2H-1,5-benzoxazepin-8-yl)-2-methoxybenzamide
CID 40886841
N-(3,3-dimethyl-4-oxo-5-propyl-2H-1,5-benzoxazepin-7-yl)cyclopropanecarboxamide
CID 40887557
N-(3,3-dimethyl-4-oxo-5-propyl-2H-1,5-benzoxazepin-8-yl)naphthalene-2-sulfonamide
CID 40956834
benzyl N-(4-methyl-2,3-dihydro-1,4-benzoxazin-6-yl)carbamate
CID 110639583
ethyl 7-[3,3-dimethyl-2-oxo-5-(phenylmethoxycarbonylamino)indol-1-yl]heptanoate
CID 139959841
1-(3,4-dichlorophenyl)-3-(5-ethyl-3,3-dimethyl-4-oxo-2H-1,5-benzoxazepin-8-yl)urea
CID 30377307
1-[(4-chlorophenyl)methyl]-3-(5-ethyl-3,3-dimethyl-4-oxo-2H-1,5-benzoxazepin-8-yl)urea
CID 30377346
4-bromo-N-(3,3-dimethyl-4-oxo-5-propyl-2H-1,5-benzoxazepin-8-yl)benzenesulfonamide
CID 40956841

Frequently Asked Questions

What is the IUPAC name of benzyl N-(3,3-dimethyl-4-oxo-5-propyl-2H-1,5-benzoxazepin-8-yl)carbamate?
The IUPAC name of benzyl N-(3,3-dimethyl-4-oxo-5-propyl-2H-1,5-benzoxazepin-8-yl)carbamate (CID 40886862) is benzyl N-(3,3-dimethyl-4-oxo-5-propyl-2H-1,5-benzoxazepin-8-yl)carbamate.
What is the SMILES notation for benzyl N-(3,3-dimethyl-4-oxo-5-propyl-2H-1,5-benzoxazepin-8-yl)carbamate?
The canonical SMILES for benzyl N-(3,3-dimethyl-4-oxo-5-propyl-2H-1,5-benzoxazepin-8-yl)carbamate is CCCN1C(=O)C(C)(C)COc2cc(NC(=O)OCc3ccccc3)ccc21.
What is the InChIKey of benzyl N-(3,3-dimethyl-4-oxo-5-propyl-2H-1,5-benzoxazepin-8-yl)carbamate?
The InChIKey is ATJFQRMWIKLTSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N2O4/c1-4-12-24-18-11-10-17(13-19(18)28-15-22(2,3)20(24)25)23-21(26)27-14-16-8-6-5-7-9-16/h5-11,13H,4,12,14-15H2,1-3H3,(H,23,26).
What are the key properties of benzyl N-(3,3-dimethyl-4-oxo-5-propyl-2H-1,5-benzoxazepin-8-yl)carbamate?
benzyl N-(3,3-dimethyl-4-oxo-5-propyl-2H-1,5-benzoxazepin-8-yl)carbamate has a molecular weight of 382.46 g/mol, XLogP of 4.60, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-(3,3-dimethyl-4-oxo-5-propyl-2H-1,5-benzoxazepin-8-yl)carbamate is sourced from PubChem (CID 40886862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).