N-(3,3-dimethyl-4-oxo-5-prop-2-enyl-2H-1,5-benzoxazepin-8-yl)naphthalene-2-carboxamide

C25H24N2O3 — CID 40886780

IUPACN-(3,3-dimethyl-4-oxo-5-prop-2-enyl-2H-1,5-benzoxazepin-8-yl)naphthalene-2-carboxamide
SMILESC=CCN1C(=O)C(C)(C)COc2cc(NC(=O)c3ccc4ccccc4c3)ccc21
InChIInChI=1S/C25H24N2O3/c1-4-13-27-21-12-11-20(15-22(21)30-16-25(2,3)24(27)29)26-23(28)19-10-9-17-7-5-6-8-18(17)14-19/h4-12,14-15H,1,13,16H2,2-3H3,(H,26,28)
InChIKeyPRKNZGKDMVASPF-UHFFFAOYSA-N
MW400.48 g/mol
LogP5.03
Rot. Bonds4

About N-(3,3-dimethyl-4-oxo-5-prop-2-enyl-2H-1,5-benzoxazepin-8-yl)naphthalene-2-carboxamide

N-(3,3-dimethyl-4-oxo-5-prop-2-enyl-2H-1,5-benzoxazepin-8-yl)naphthalene-2-carboxamide (PubChem CID 40886780) has the molecular formula C25H24N2O3 and a molecular weight of 400.48 g/mol. Its IUPAC name is N-(3,3-dimethyl-4-oxo-5-prop-2-enyl-2H-1,5-benzoxazepin-8-yl)naphthalene-2-carboxamide.

Molecular Properties

Compound NameN-(3,3-dimethyl-4-oxo-5-prop-2-enyl-2H-1,5-benzoxazepin-8-yl)naphthalene-2-carboxamide
PubChem CID40886780
Molecular FormulaC25H24N2O3
Molecular Weight400.48 g/mol
Exact Mass400.18
IUPAC NameN-(3,3-dimethyl-4-oxo-5-prop-2-enyl-2H-1,5-benzoxazepin-8-yl)naphthalene-2-carboxamide
SMILESC=CCN1C(=O)C(C)(C)COc2cc(NC(=O)c3ccc4ccccc4c3)ccc21
InChIInChI=1S/C25H24N2O3/c1-4-13-27-21-12-11-20(15-22(21)30-16-25(2,3)24(27)29)26-23(28)19-10-9-17-7-5-6-8-18(17)14-19/h4-12,14-15H,1,13,16H2,2-3H3,(H,26,28)
InChIKeyPRKNZGKDMVASPF-UHFFFAOYSA-N
XLogP5.03
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500400.48
LogP ≤ 55.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

N-(3,3-dimethyl-4-oxo-5-prop-2-enyl-2H-1,5-benzoxazepin-8-yl)-2-naphthalen-1-ylacetamide
CID 40886777
N-(3,3-dimethyl-4-oxo-5-prop-2-enyl-2H-1,5-benzoxazepin-8-yl)-2-ethoxynaphthalene-1-carboxamide
CID 40886723
[2-[(3,3-dimethyl-4-oxo-5-prop-2-enyl-2H-1,5-benzoxazepin-8-yl)carbamoyl]phenyl] acetate
CID 40886745
1-(3,3-dimethyl-4-oxo-5-prop-2-enyl-2H-1,5-benzoxazepin-8-yl)-3-(4-methylphenyl)urea
CID 30377529
N-(3,3-dimethyl-4-oxo-5-prop-2-enyl-2H-1,5-benzoxazepin-7-yl)-3,4-dimethoxybenzamide
CID 40887498
N-(3,3-dimethyl-4-oxo-5-prop-2-enyl-2H-1,5-benzoxazepin-8-yl)-2-(2-methoxyphenoxy)acetamide
CID 40886798
1-(3,3-dimethyl-4-oxo-5-prop-2-enyl-2H-1,5-benzoxazepin-8-yl)-3-[2-(4-methoxyphenyl)ethyl]urea
CID 30377507
N-(3,3-dimethyl-4-oxo-5-prop-2-enyl-2H-1,5-benzoxazepin-8-yl)methanesulfonamide
CID 40956512
N-(3,3-dimethyl-4-oxo-5-prop-2-enyl-2H-1,5-benzoxazepin-7-yl)-2,6-dimethoxybenzamide
CID 40887439
1-benzyl-3-(3,3-dimethyl-4-oxo-5-prop-2-enyl-2H-1,5-benzoxazepin-7-yl)urea
CID 30378635
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 N-(3,3-dimethyl-4-oxo-5-prop-2-enyl-2H-1,5-benzoxazepin-8-yl)naphthalene-2-carboxamide?
The IUPAC name of N-(3,3-dimethyl-4-oxo-5-prop-2-enyl-2H-1,5-benzoxazepin-8-yl)naphthalene-2-carboxamide (CID 40886780) is N-(3,3-dimethyl-4-oxo-5-prop-2-enyl-2H-1,5-benzoxazepin-8-yl)naphthalene-2-carboxamide.
What is the SMILES notation for N-(3,3-dimethyl-4-oxo-5-prop-2-enyl-2H-1,5-benzoxazepin-8-yl)naphthalene-2-carboxamide?
The canonical SMILES for N-(3,3-dimethyl-4-oxo-5-prop-2-enyl-2H-1,5-benzoxazepin-8-yl)naphthalene-2-carboxamide is C=CCN1C(=O)C(C)(C)COc2cc(NC(=O)c3ccc4ccccc4c3)ccc21.
What is the InChIKey of N-(3,3-dimethyl-4-oxo-5-prop-2-enyl-2H-1,5-benzoxazepin-8-yl)naphthalene-2-carboxamide?
The InChIKey is PRKNZGKDMVASPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24N2O3/c1-4-13-27-21-12-11-20(15-22(21)30-16-25(2,3)24(27)29)26-23(28)19-10-9-17-7-5-6-8-18(17)14-19/h4-12,14-15H,1,13,16H2,2-3H3,(H,26,28).
What are the key properties of N-(3,3-dimethyl-4-oxo-5-prop-2-enyl-2H-1,5-benzoxazepin-8-yl)naphthalene-2-carboxamide?
N-(3,3-dimethyl-4-oxo-5-prop-2-enyl-2H-1,5-benzoxazepin-8-yl)naphthalene-2-carboxamide has a molecular weight of 400.48 g/mol, XLogP of 5.03, 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-prop-2-enyl-2H-1,5-benzoxazepin-8-yl)naphthalene-2-carboxamide is sourced from PubChem (CID 40886780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).