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

C25H34N2O3 — CID 40886831

IUPACN-(3,3-dimethyl-4-oxo-5-propyl-2H-1,5-benzoxazepin-8-yl)adamantane-1-carboxamide
SMILESCCCN1C(=O)C(C)(C)COc2cc(NC(=O)C34CC5CC(CC(C5)C3)C4)ccc21
InChIInChI=1S/C25H34N2O3/c1-4-7-27-20-6-5-19(11-21(20)30-15-24(2,3)23(27)29)26-22(28)25-12-16-8-17(13-25)10-18(9-16)14-25/h5-6,11,16-18H,4,7-10,12-15H2,1-3H3,(H,26,28)
InChIKeyYQRBWTUUNKAMNU-UHFFFAOYSA-N
MW410.56 g/mol
LogP5.00
Rot. Bonds4

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

N-(3,3-dimethyl-4-oxo-5-propyl-2H-1,5-benzoxazepin-8-yl)adamantane-1-carboxamide (PubChem CID 40886831) has the molecular formula C25H34N2O3 and a molecular weight of 410.56 g/mol. Its IUPAC name is N-(3,3-dimethyl-4-oxo-5-propyl-2H-1,5-benzoxazepin-8-yl)adamantane-1-carboxamide.

Molecular Properties

Compound NameN-(3,3-dimethyl-4-oxo-5-propyl-2H-1,5-benzoxazepin-8-yl)adamantane-1-carboxamide
PubChem CID40886831
Molecular FormulaC25H34N2O3
Molecular Weight410.56 g/mol
Exact Mass410.26
IUPAC NameN-(3,3-dimethyl-4-oxo-5-propyl-2H-1,5-benzoxazepin-8-yl)adamantane-1-carboxamide
SMILESCCCN1C(=O)C(C)(C)COc2cc(NC(=O)C34CC5CC(CC(C5)C3)C4)ccc21
InChIInChI=1S/C25H34N2O3/c1-4-7-27-20-6-5-19(11-21(20)30-15-24(2,3)23(27)29)26-22(28)25-12-16-8-17(13-25)10-18(9-16)14-25/h5-6,11,16-18H,4,7-10,12-15H2,1-3H3,(H,26,28)
InChIKeyYQRBWTUUNKAMNU-UHFFFAOYSA-N
XLogP5.00
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500410.56
LogP ≤ 55.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

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
N-(3,3-dimethyl-4-oxo-5-propyl-2H-1,5-benzoxazepin-7-yl)cyclopropanecarboxamide
CID 40887557
benzyl N-(3,3-dimethyl-4-oxo-5-propyl-2H-1,5-benzoxazepin-8-yl)carbamate
CID 40886862
N-(4-methyl-2,3-dihydro-1,4-benzoxazin-7-yl)adamantane-1-carboxamide
CID 110639695
5-chloro-N-(3,3-dimethyl-4-oxo-5-propyl-2H-1,5-benzoxazepin-8-yl)-2-methoxybenzamide
CID 40886841
3-cyclopentyl-N-(3,3-dimethyl-4-oxo-5-propyl-2H-1,5-benzoxazepin-7-yl)propanamide
CID 40887520
1-(5-ethyl-3,3-dimethyl-4-oxo-2H-1,5-benzoxazepin-8-yl)-3-(4-methylphenyl)urea
CID 30377382
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 N-(3,3-dimethyl-4-oxo-5-propyl-2H-1,5-benzoxazepin-8-yl)adamantane-1-carboxamide?
The IUPAC name of N-(3,3-dimethyl-4-oxo-5-propyl-2H-1,5-benzoxazepin-8-yl)adamantane-1-carboxamide (CID 40886831) is N-(3,3-dimethyl-4-oxo-5-propyl-2H-1,5-benzoxazepin-8-yl)adamantane-1-carboxamide.
What is the SMILES notation for N-(3,3-dimethyl-4-oxo-5-propyl-2H-1,5-benzoxazepin-8-yl)adamantane-1-carboxamide?
The canonical SMILES for N-(3,3-dimethyl-4-oxo-5-propyl-2H-1,5-benzoxazepin-8-yl)adamantane-1-carboxamide is CCCN1C(=O)C(C)(C)COc2cc(NC(=O)C34CC5CC(CC(C5)C3)C4)ccc21.
What is the InChIKey of N-(3,3-dimethyl-4-oxo-5-propyl-2H-1,5-benzoxazepin-8-yl)adamantane-1-carboxamide?
The InChIKey is YQRBWTUUNKAMNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H34N2O3/c1-4-7-27-20-6-5-19(11-21(20)30-15-24(2,3)23(27)29)26-22(28)25-12-16-8-17(13-25)10-18(9-16)14-25/h5-6,11,16-18H,4,7-10,12-15H2,1-3H3,(H,26,28).
What are the key properties of N-(3,3-dimethyl-4-oxo-5-propyl-2H-1,5-benzoxazepin-8-yl)adamantane-1-carboxamide?
N-(3,3-dimethyl-4-oxo-5-propyl-2H-1,5-benzoxazepin-8-yl)adamantane-1-carboxamide has a molecular weight of 410.56 g/mol, XLogP of 5.00, 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-8-yl)adamantane-1-carboxamide is sourced from PubChem (CID 40886831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).