5-benzyl-N-[(3S)-1-methyl-5-methylidene-2-oxo-3,4-dihydro-1-benzazepin-3-yl]-1,2-oxazole-3-carboxamide

C23H21N3O3 — CID 130299281

IUPAC5-benzyl-N-[(3S)-1-methyl-5-methylidene-2-oxo-3,4-dihydro-1-benzazepin-3-yl]-1,2-oxazole-3-carboxamide
SMILESC=C1C[C@H](NC(=O)c2cc(Cc3ccccc3)on2)C(=O)N(C)c2ccccc21
InChIInChI=1S/C23H21N3O3/c1-15-12-20(23(28)26(2)21-11-7-6-10-18(15)21)24-22(27)19-14-17(29-25-19)13-16-8-4-3-5-9-16/h3-11,14,20H,1,12-13H2,2H3,(H,24,27)/t20-/m0/s1
InChIKeyUQEZSYUGRBVKNM-FQEVSTJZSA-N
MW387.44 g/mol
LogP3.44
Rot. Bonds4

About 5-benzyl-N-[(3S)-1-methyl-5-methylidene-2-oxo-3,4-dihydro-1-benzazepin-3-yl]-1,2-oxazole-3-carboxamide

5-benzyl-N-[(3S)-1-methyl-5-methylidene-2-oxo-3,4-dihydro-1-benzazepin-3-yl]-1,2-oxazole-3-carboxamide (PubChem CID 130299281) has the molecular formula C23H21N3O3 and a molecular weight of 387.44 g/mol. Its IUPAC name is 5-benzyl-N-[(3S)-1-methyl-5-methylidene-2-oxo-3,4-dihydro-1-benzazepin-3-yl]-1,2-oxazole-3-carboxamide.

Molecular Properties

Compound Name5-benzyl-N-[(3S)-1-methyl-5-methylidene-2-oxo-3,4-dihydro-1-benzazepin-3-yl]-1,2-oxazole-3-carboxamide
PubChem CID130299281
Molecular FormulaC23H21N3O3
Molecular Weight387.44 g/mol
Exact Mass387.16
IUPAC Name5-benzyl-N-[(3S)-1-methyl-5-methylidene-2-oxo-3,4-dihydro-1-benzazepin-3-yl]-1,2-oxazole-3-carboxamide
SMILESC=C1C[C@H](NC(=O)c2cc(Cc3ccccc3)on2)C(=O)N(C)c2ccccc21
InChIInChI=1S/C23H21N3O3/c1-15-12-20(23(28)26(2)21-11-7-6-10-18(15)21)24-22(27)19-14-17(29-25-19)13-16-8-4-3-5-9-16/h3-11,14,20H,1,12-13H2,2H3,(H,24,27)/t20-/m0/s1
InChIKeyUQEZSYUGRBVKNM-FQEVSTJZSA-N
XLogP3.44
TPSA75.44 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.44
LogP ≤ 53.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-benzyl-N-[(3S)-1-methyl-5-methylidene-2-oxo-3,4-dihydro-1-benzazepin-3-yl]-1,2-oxazole-3-carboxamide?
The IUPAC name of 5-benzyl-N-[(3S)-1-methyl-5-methylidene-2-oxo-3,4-dihydro-1-benzazepin-3-yl]-1,2-oxazole-3-carboxamide (CID 130299281) is 5-benzyl-N-[(3S)-1-methyl-5-methylidene-2-oxo-3,4-dihydro-1-benzazepin-3-yl]-1,2-oxazole-3-carboxamide.
What is the SMILES notation for 5-benzyl-N-[(3S)-1-methyl-5-methylidene-2-oxo-3,4-dihydro-1-benzazepin-3-yl]-1,2-oxazole-3-carboxamide?
The canonical SMILES for 5-benzyl-N-[(3S)-1-methyl-5-methylidene-2-oxo-3,4-dihydro-1-benzazepin-3-yl]-1,2-oxazole-3-carboxamide is C=C1C[C@H](NC(=O)c2cc(Cc3ccccc3)on2)C(=O)N(C)c2ccccc21.
What is the InChIKey of 5-benzyl-N-[(3S)-1-methyl-5-methylidene-2-oxo-3,4-dihydro-1-benzazepin-3-yl]-1,2-oxazole-3-carboxamide?
The InChIKey is UQEZSYUGRBVKNM-FQEVSTJZSA-N. The full InChI is InChI=1S/C23H21N3O3/c1-15-12-20(23(28)26(2)21-11-7-6-10-18(15)21)24-22(27)19-14-17(29-25-19)13-16-8-4-3-5-9-16/h3-11,14,20H,1,12-13H2,2H3,(H,24,27)/t20-/m0/s1.
What are the key properties of 5-benzyl-N-[(3S)-1-methyl-5-methylidene-2-oxo-3,4-dihydro-1-benzazepin-3-yl]-1,2-oxazole-3-carboxamide?
5-benzyl-N-[(3S)-1-methyl-5-methylidene-2-oxo-3,4-dihydro-1-benzazepin-3-yl]-1,2-oxazole-3-carboxamide has a molecular weight of 387.44 g/mol, XLogP of 3.44, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-benzyl-N-[(3S)-1-methyl-5-methylidene-2-oxo-3,4-dihydro-1-benzazepin-3-yl]-1,2-oxazole-3-carboxamide is sourced from PubChem (CID 130299281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).