(2S)-N-[(3R,4S)-1-[2-(dimethylamino)-2-oxoethyl]-2-oxo-4-phenyl-4,5-dihydro-3H-1-benzazepin-3-yl]-5-oxooxolane-2-carboxamide

C25H27N3O5 — CID 54055684

IUPAC(2S)-N-[(3R,4S)-1-[2-(dimethylamino)-2-oxoethyl]-2-oxo-4-phenyl-4,5-dihydro-3H-1-benzazepin-3-yl]-5-oxooxolane-2-carboxamide
SMILESCN(C)C(=O)CN1C(=O)[C@H](NC(=O)[C@@H]2CCC(=O)O2)[C@H](c2ccccc2)Cc2ccccc21
InChIInChI=1S/C25H27N3O5/c1-27(2)21(29)15-28-19-11-7-6-10-17(19)14-18(16-8-4-3-5-9-16)23(25(28)32)26-24(31)20-12-13-22(30)33-20/h3-11,18,20,23H,12-15H2,1-2H3,(H,26,31)/t18-,20-,23+/m0/s1
InChIKeyLWBQREZHSJYZBE-GREBRCKQSA-N
MW449.51 g/mol
LogP1.64
Rot. Bonds5

About (2S)-N-[(3R,4S)-1-[2-(dimethylamino)-2-oxoethyl]-2-oxo-4-phenyl-4,5-dihydro-3H-1-benzazepin-3-yl]-5-oxooxolane-2-carboxamide

(2S)-N-[(3R,4S)-1-[2-(dimethylamino)-2-oxoethyl]-2-oxo-4-phenyl-4,5-dihydro-3H-1-benzazepin-3-yl]-5-oxooxolane-2-carboxamide (PubChem CID 54055684) has the molecular formula C25H27N3O5 and a molecular weight of 449.51 g/mol. Its IUPAC name is (2S)-N-[(3R,4S)-1-[2-(dimethylamino)-2-oxoethyl]-2-oxo-4-phenyl-4,5-dihydro-3H-1-benzazepin-3-yl]-5-oxooxolane-2-carboxamide.

Molecular Properties

Compound Name(2S)-N-[(3R,4S)-1-[2-(dimethylamino)-2-oxoethyl]-2-oxo-4-phenyl-4,5-dihydro-3H-1-benzazepin-3-yl]-5-oxooxolane-2-carboxamide
PubChem CID54055684
Molecular FormulaC25H27N3O5
Molecular Weight449.51 g/mol
Exact Mass449.20
IUPAC Name(2S)-N-[(3R,4S)-1-[2-(dimethylamino)-2-oxoethyl]-2-oxo-4-phenyl-4,5-dihydro-3H-1-benzazepin-3-yl]-5-oxooxolane-2-carboxamide
SMILESCN(C)C(=O)CN1C(=O)[C@H](NC(=O)[C@@H]2CCC(=O)O2)[C@H](c2ccccc2)Cc2ccccc21
InChIInChI=1S/C25H27N3O5/c1-27(2)21(29)15-28-19-11-7-6-10-17(19)14-18(16-8-4-3-5-9-16)23(25(28)32)26-24(31)20-12-13-22(30)33-20/h3-11,18,20,23H,12-15H2,1-2H3,(H,26,31)/t18-,20-,23+/m0/s1
InChIKeyLWBQREZHSJYZBE-GREBRCKQSA-N
XLogP1.64
TPSA96.02 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.51
LogP ≤ 51.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (2S)-N-[(3R,4S)-1-[2-(dimethylamino)-2-oxoethyl]-2-oxo-4-phenyl-4,5-dihydro-3H-1-benzazepin-3-yl]-5-oxooxolane-2-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S)-N-[(3R,4S)-1-[2-(dimethylamino)-2-oxoethyl]-2-oxo-4-phenyl-4,5-dihydro-3H-1-benzazepin-3-yl]-5-oxooxolane-2-carboxamide?
The IUPAC name of (2S)-N-[(3R,4S)-1-[2-(dimethylamino)-2-oxoethyl]-2-oxo-4-phenyl-4,5-dihydro-3H-1-benzazepin-3-yl]-5-oxooxolane-2-carboxamide (CID 54055684) is (2S)-N-[(3R,4S)-1-[2-(dimethylamino)-2-oxoethyl]-2-oxo-4-phenyl-4,5-dihydro-3H-1-benzazepin-3-yl]-5-oxooxolane-2-carboxamide.
What is the SMILES notation for (2S)-N-[(3R,4S)-1-[2-(dimethylamino)-2-oxoethyl]-2-oxo-4-phenyl-4,5-dihydro-3H-1-benzazepin-3-yl]-5-oxooxolane-2-carboxamide?
The canonical SMILES for (2S)-N-[(3R,4S)-1-[2-(dimethylamino)-2-oxoethyl]-2-oxo-4-phenyl-4,5-dihydro-3H-1-benzazepin-3-yl]-5-oxooxolane-2-carboxamide is CN(C)C(=O)CN1C(=O)[C@H](NC(=O)[C@@H]2CCC(=O)O2)[C@H](c2ccccc2)Cc2ccccc21.
What is the InChIKey of (2S)-N-[(3R,4S)-1-[2-(dimethylamino)-2-oxoethyl]-2-oxo-4-phenyl-4,5-dihydro-3H-1-benzazepin-3-yl]-5-oxooxolane-2-carboxamide?
The InChIKey is LWBQREZHSJYZBE-GREBRCKQSA-N. The full InChI is InChI=1S/C25H27N3O5/c1-27(2)21(29)15-28-19-11-7-6-10-17(19)14-18(16-8-4-3-5-9-16)23(25(28)32)26-24(31)20-12-13-22(30)33-20/h3-11,18,20,23H,12-15H2,1-2H3,(H,26,31)/t18-,20-,23+/m0/s1.
What are the key properties of (2S)-N-[(3R,4S)-1-[2-(dimethylamino)-2-oxoethyl]-2-oxo-4-phenyl-4,5-dihydro-3H-1-benzazepin-3-yl]-5-oxooxolane-2-carboxamide?
(2S)-N-[(3R,4S)-1-[2-(dimethylamino)-2-oxoethyl]-2-oxo-4-phenyl-4,5-dihydro-3H-1-benzazepin-3-yl]-5-oxooxolane-2-carboxamide has a molecular weight of 449.51 g/mol, XLogP of 1.64, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[(3R,4S)-1-[2-(dimethylamino)-2-oxoethyl]-2-oxo-4-phenyl-4,5-dihydro-3H-1-benzazepin-3-yl]-5-oxooxolane-2-carboxamide is sourced from PubChem (CID 54055684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).