3-cyclopentyl-N-(3,3-dimethyl-4-oxo-5-propyl-2H-1,5-benzoxazepin-7-yl)propanamide

C22H32N2O3 — CID 40887520

IUPAC3-cyclopentyl-N-(3,3-dimethyl-4-oxo-5-propyl-2H-1,5-benzoxazepin-7-yl)propanamide
SMILESCCCN1C(=O)C(C)(C)COc2ccc(NC(=O)CCC3CCCC3)cc21
InChIInChI=1S/C22H32N2O3/c1-4-13-24-18-14-17(23-20(25)12-9-16-7-5-6-8-16)10-11-19(18)27-15-22(2,3)21(24)26/h10-11,14,16H,4-9,12-13,15H2,1-3H3,(H,23,25)
InChIKeyQNCRXJPNGXENFL-UHFFFAOYSA-N
MW372.51 g/mol
LogP4.76
Rot. Bonds6

About 3-cyclopentyl-N-(3,3-dimethyl-4-oxo-5-propyl-2H-1,5-benzoxazepin-7-yl)propanamide

3-cyclopentyl-N-(3,3-dimethyl-4-oxo-5-propyl-2H-1,5-benzoxazepin-7-yl)propanamide (PubChem CID 40887520) has the molecular formula C22H32N2O3 and a molecular weight of 372.51 g/mol. Its IUPAC name is 3-cyclopentyl-N-(3,3-dimethyl-4-oxo-5-propyl-2H-1,5-benzoxazepin-7-yl)propanamide.

Molecular Properties

Compound Name3-cyclopentyl-N-(3,3-dimethyl-4-oxo-5-propyl-2H-1,5-benzoxazepin-7-yl)propanamide
PubChem CID40887520
Molecular FormulaC22H32N2O3
Molecular Weight372.51 g/mol
Exact Mass372.24
IUPAC Name3-cyclopentyl-N-(3,3-dimethyl-4-oxo-5-propyl-2H-1,5-benzoxazepin-7-yl)propanamide
SMILESCCCN1C(=O)C(C)(C)COc2ccc(NC(=O)CCC3CCCC3)cc21
InChIInChI=1S/C22H32N2O3/c1-4-13-24-18-14-17(23-20(25)12-9-16-7-5-6-8-16)10-11-19(18)27-15-22(2,3)21(24)26/h10-11,14,16H,4-9,12-13,15H2,1-3H3,(H,23,25)
InChIKeyQNCRXJPNGXENFL-UHFFFAOYSA-N
XLogP4.76
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.51
LogP ≤ 54.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-cyclopentyl-N-(5-ethyl-3,3-dimethyl-4-oxo-2H-1,5-benzoxazepin-7-yl)propanamide
CID 40887313
N-(3,3-dimethyl-4-oxo-5-propyl-2H-1,5-benzoxazepin-7-yl)cyclopropanecarboxamide
CID 40887557
N-[3,3-dimethyl-5-(3-methylbutyl)-4-oxo-2H-1,5-benzoxazepin-7-yl]propanamide
CID 40887848
2-chloro-N-(3,3-dimethyl-4-oxo-5-propyl-2H-1,5-benzoxazepin-7-yl)-6-fluorobenzamide
CID 40887561
N-(3,3-dimethyl-4-oxo-5-propyl-2H-1,5-benzoxazepin-8-yl)adamantane-1-carboxamide
CID 40886831
N-(3,3-dimethyl-4-oxo-5-propyl-2H-1,5-benzoxazepin-7-yl)-2,3,4,5,6-pentamethylbenzenesulfonamide
CID 40958310
1-(5-ethyl-3,3-dimethyl-4-oxo-2H-1,5-benzoxazepin-7-yl)-3-(4-fluorophenyl)urea
CID 30378423
N-(3,3-dimethyl-4-oxo-5-propyl-2H-1,5-benzoxazepin-7-yl)-4-methoxybenzenesulfonamide
CID 40958331
N-(3,3-dimethyl-4-oxo-5-propyl-2H-1,5-benzoxazepin-7-yl)-3-fluorobenzenesulfonamide
CID 40958345
1-(3,3-dimethyl-4-oxo-5-propyl-2H-1,5-benzoxazepin-8-yl)-3-(3-methylphenyl)urea
CID 30377690
4-chloro-N-(3,3-dimethyl-4-oxo-5-propyl-2H-1,5-benzoxazepin-8-yl)benzamide
CID 40886812
4-bromo-N-(3,3-dimethyl-4-oxo-5-propyl-2H-1,5-benzoxazepin-8-yl)benzamide
CID 40886875

Frequently Asked Questions

What is the IUPAC name of 3-cyclopentyl-N-(3,3-dimethyl-4-oxo-5-propyl-2H-1,5-benzoxazepin-7-yl)propanamide?
The IUPAC name of 3-cyclopentyl-N-(3,3-dimethyl-4-oxo-5-propyl-2H-1,5-benzoxazepin-7-yl)propanamide (CID 40887520) is 3-cyclopentyl-N-(3,3-dimethyl-4-oxo-5-propyl-2H-1,5-benzoxazepin-7-yl)propanamide.
What is the SMILES notation for 3-cyclopentyl-N-(3,3-dimethyl-4-oxo-5-propyl-2H-1,5-benzoxazepin-7-yl)propanamide?
The canonical SMILES for 3-cyclopentyl-N-(3,3-dimethyl-4-oxo-5-propyl-2H-1,5-benzoxazepin-7-yl)propanamide is CCCN1C(=O)C(C)(C)COc2ccc(NC(=O)CCC3CCCC3)cc21.
What is the InChIKey of 3-cyclopentyl-N-(3,3-dimethyl-4-oxo-5-propyl-2H-1,5-benzoxazepin-7-yl)propanamide?
The InChIKey is QNCRXJPNGXENFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H32N2O3/c1-4-13-24-18-14-17(23-20(25)12-9-16-7-5-6-8-16)10-11-19(18)27-15-22(2,3)21(24)26/h10-11,14,16H,4-9,12-13,15H2,1-3H3,(H,23,25).
What are the key properties of 3-cyclopentyl-N-(3,3-dimethyl-4-oxo-5-propyl-2H-1,5-benzoxazepin-7-yl)propanamide?
3-cyclopentyl-N-(3,3-dimethyl-4-oxo-5-propyl-2H-1,5-benzoxazepin-7-yl)propanamide has a molecular weight of 372.51 g/mol, XLogP of 4.76, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyclopentyl-N-(3,3-dimethyl-4-oxo-5-propyl-2H-1,5-benzoxazepin-7-yl)propanamide is sourced from PubChem (CID 40887520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).