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

C27H28N2O4 — CID 40886723

IUPACN-(3,3-dimethyl-4-oxo-5-prop-2-enyl-2H-1,5-benzoxazepin-8-yl)-2-ethoxynaphthalene-1-carboxamide
SMILESC=CCN1C(=O)C(C)(C)COc2cc(NC(=O)c3c(OCC)ccc4ccccc34)ccc21
InChIInChI=1S/C27H28N2O4/c1-5-15-29-21-13-12-19(16-23(21)33-17-27(3,4)26(29)31)28-25(30)24-20-10-8-7-9-18(20)11-14-22(24)32-6-2/h5,7-14,16H,1,6,15,17H2,2-4H3,(H,28,30)
InChIKeyLYMUJFFKJHATOG-UHFFFAOYSA-N
MW444.53 g/mol
LogP5.43
Rot. Bonds6

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

N-(3,3-dimethyl-4-oxo-5-prop-2-enyl-2H-1,5-benzoxazepin-8-yl)-2-ethoxynaphthalene-1-carboxamide (PubChem CID 40886723) has the molecular formula C27H28N2O4 and a molecular weight of 444.53 g/mol. Its IUPAC name is N-(3,3-dimethyl-4-oxo-5-prop-2-enyl-2H-1,5-benzoxazepin-8-yl)-2-ethoxynaphthalene-1-carboxamide.

Molecular Properties

Compound NameN-(3,3-dimethyl-4-oxo-5-prop-2-enyl-2H-1,5-benzoxazepin-8-yl)-2-ethoxynaphthalene-1-carboxamide
PubChem CID40886723
Molecular FormulaC27H28N2O4
Molecular Weight444.53 g/mol
Exact Mass444.20
IUPAC NameN-(3,3-dimethyl-4-oxo-5-prop-2-enyl-2H-1,5-benzoxazepin-8-yl)-2-ethoxynaphthalene-1-carboxamide
SMILESC=CCN1C(=O)C(C)(C)COc2cc(NC(=O)c3c(OCC)ccc4ccccc34)ccc21
InChIInChI=1S/C27H28N2O4/c1-5-15-29-21-13-12-19(16-23(21)33-17-27(3,4)26(29)31)28-25(30)24-20-10-8-7-9-18(20)11-14-22(24)32-6-2/h5,7-14,16H,1,6,15,17H2,2-4H3,(H,28,30)
InChIKeyLYMUJFFKJHATOG-UHFFFAOYSA-N
XLogP5.43
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500444.53
LogP ≤ 55.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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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)-2-ethoxynaphthalene-1-carboxamide?
The IUPAC name of N-(3,3-dimethyl-4-oxo-5-prop-2-enyl-2H-1,5-benzoxazepin-8-yl)-2-ethoxynaphthalene-1-carboxamide (CID 40886723) is N-(3,3-dimethyl-4-oxo-5-prop-2-enyl-2H-1,5-benzoxazepin-8-yl)-2-ethoxynaphthalene-1-carboxamide.
What is the SMILES notation for N-(3,3-dimethyl-4-oxo-5-prop-2-enyl-2H-1,5-benzoxazepin-8-yl)-2-ethoxynaphthalene-1-carboxamide?
The canonical SMILES for N-(3,3-dimethyl-4-oxo-5-prop-2-enyl-2H-1,5-benzoxazepin-8-yl)-2-ethoxynaphthalene-1-carboxamide is C=CCN1C(=O)C(C)(C)COc2cc(NC(=O)c3c(OCC)ccc4ccccc34)ccc21.
What is the InChIKey of N-(3,3-dimethyl-4-oxo-5-prop-2-enyl-2H-1,5-benzoxazepin-8-yl)-2-ethoxynaphthalene-1-carboxamide?
The InChIKey is LYMUJFFKJHATOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28N2O4/c1-5-15-29-21-13-12-19(16-23(21)33-17-27(3,4)26(29)31)28-25(30)24-20-10-8-7-9-18(20)11-14-22(24)32-6-2/h5,7-14,16H,1,6,15,17H2,2-4H3,(H,28,30).
What are the key properties of N-(3,3-dimethyl-4-oxo-5-prop-2-enyl-2H-1,5-benzoxazepin-8-yl)-2-ethoxynaphthalene-1-carboxamide?
N-(3,3-dimethyl-4-oxo-5-prop-2-enyl-2H-1,5-benzoxazepin-8-yl)-2-ethoxynaphthalene-1-carboxamide has a molecular weight of 444.53 g/mol, XLogP of 5.43, 6 rotatable bonds, 1 hydrogen bond donors, and 4 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)-2-ethoxynaphthalene-1-carboxamide is sourced from PubChem (CID 40886723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).