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

C18H24N2O3 — CID 40887557

IUPACN-(3,3-dimethyl-4-oxo-5-propyl-2H-1,5-benzoxazepin-7-yl)cyclopropanecarboxamide
SMILESCCCN1C(=O)C(C)(C)COc2ccc(NC(=O)C3CC3)cc21
InChIInChI=1S/C18H24N2O3/c1-4-9-20-14-10-13(19-16(21)12-5-6-12)7-8-15(14)23-11-18(2,3)17(20)22/h7-8,10,12H,4-6,9,11H2,1-3H3,(H,19,21)
InChIKeyQFZVZJLBQBEYAG-UHFFFAOYSA-N
MW316.40 g/mol
LogP3.20
Rot. Bonds4

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

N-(3,3-dimethyl-4-oxo-5-propyl-2H-1,5-benzoxazepin-7-yl)cyclopropanecarboxamide (PubChem CID 40887557) has the molecular formula C18H24N2O3 and a molecular weight of 316.40 g/mol. Its IUPAC name is N-(3,3-dimethyl-4-oxo-5-propyl-2H-1,5-benzoxazepin-7-yl)cyclopropanecarboxamide.

Molecular Properties

Compound NameN-(3,3-dimethyl-4-oxo-5-propyl-2H-1,5-benzoxazepin-7-yl)cyclopropanecarboxamide
PubChem CID40887557
Molecular FormulaC18H24N2O3
Molecular Weight316.40 g/mol
Exact Mass316.18
IUPAC NameN-(3,3-dimethyl-4-oxo-5-propyl-2H-1,5-benzoxazepin-7-yl)cyclopropanecarboxamide
SMILESCCCN1C(=O)C(C)(C)COc2ccc(NC(=O)C3CC3)cc21
InChIInChI=1S/C18H24N2O3/c1-4-9-20-14-10-13(19-16(21)12-5-6-12)7-8-15(14)23-11-18(2,3)17(20)22/h7-8,10,12H,4-6,9,11H2,1-3H3,(H,19,21)
InChIKeyQFZVZJLBQBEYAG-UHFFFAOYSA-N
XLogP3.20
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.40
LogP ≤ 53.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-cyclopentyl-N-(3,3-dimethyl-4-oxo-5-propyl-2H-1,5-benzoxazepin-7-yl)propanamide
CID 40887520
N-(3-oxo-4-propyl-1,4-benzoxazin-6-yl)cyclobutanecarboxamide
CID 110493196
N-[3,3-dimethyl-5-(3-methylbutyl)-4-oxo-2H-1,5-benzoxazepin-7-yl]propanamide
CID 40887848
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
3-cyclopentyl-N-(5-ethyl-3,3-dimethyl-4-oxo-2H-1,5-benzoxazepin-7-yl)propanamide
CID 40887313
1-(5-ethyl-3,3-dimethyl-4-oxo-2H-1,5-benzoxazepin-7-yl)-3-(4-fluorophenyl)urea
CID 30378423
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-chloro-N-(5-ethyl-3,3-dimethyl-4-oxo-2H-1,5-benzoxazepin-7-yl)benzamide
CID 40887320
1-(3,5-dimethoxyphenyl)-3-(5-ethyl-3,3-dimethyl-4-oxo-2H-1,5-benzoxazepin-7-yl)urea
CID 30378505
N-(3,3-dimethyl-4-oxo-5-propyl-2H-1,5-benzoxazepin-7-yl)-4-methoxybenzenesulfonamide
CID 40958331

Frequently Asked Questions

What is the IUPAC name of N-(3,3-dimethyl-4-oxo-5-propyl-2H-1,5-benzoxazepin-7-yl)cyclopropanecarboxamide?
The IUPAC name of N-(3,3-dimethyl-4-oxo-5-propyl-2H-1,5-benzoxazepin-7-yl)cyclopropanecarboxamide (CID 40887557) is N-(3,3-dimethyl-4-oxo-5-propyl-2H-1,5-benzoxazepin-7-yl)cyclopropanecarboxamide.
What is the SMILES notation for N-(3,3-dimethyl-4-oxo-5-propyl-2H-1,5-benzoxazepin-7-yl)cyclopropanecarboxamide?
The canonical SMILES for N-(3,3-dimethyl-4-oxo-5-propyl-2H-1,5-benzoxazepin-7-yl)cyclopropanecarboxamide is CCCN1C(=O)C(C)(C)COc2ccc(NC(=O)C3CC3)cc21.
What is the InChIKey of N-(3,3-dimethyl-4-oxo-5-propyl-2H-1,5-benzoxazepin-7-yl)cyclopropanecarboxamide?
The InChIKey is QFZVZJLBQBEYAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24N2O3/c1-4-9-20-14-10-13(19-16(21)12-5-6-12)7-8-15(14)23-11-18(2,3)17(20)22/h7-8,10,12H,4-6,9,11H2,1-3H3,(H,19,21).
What are the key properties of N-(3,3-dimethyl-4-oxo-5-propyl-2H-1,5-benzoxazepin-7-yl)cyclopropanecarboxamide?
N-(3,3-dimethyl-4-oxo-5-propyl-2H-1,5-benzoxazepin-7-yl)cyclopropanecarboxamide has a molecular weight of 316.40 g/mol, XLogP of 3.20, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3,3-dimethyl-4-oxo-5-propyl-2H-1,5-benzoxazepin-7-yl)cyclopropanecarboxamide is sourced from PubChem (CID 40887557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).