5-oxo-N-(4-oxo-3,5-dihydro-2H-1,5-benzoxazepin-7-yl)pyrrolidine-2-carboxamide

C14H15N3O4 — CID 110793048

IUPAC5-oxo-N-(4-oxo-3,5-dihydro-2H-1,5-benzoxazepin-7-yl)pyrrolidine-2-carboxamide
SMILESO=C1CCOc2ccc(NC(=O)C3CCC(=O)N3)cc2N1
InChIInChI=1S/C14H15N3O4/c18-12-4-2-9(16-12)14(20)15-8-1-3-11-10(7-8)17-13(19)5-6-21-11/h1,3,7,9H,2,4-6H2,(H,15,20)(H,16,18)(H,17,19)
InChIKeyIGHDPJJDIXORRY-UHFFFAOYSA-N
MW289.29 g/mol
LogP0.62
Rot. Bonds2

About 5-oxo-N-(4-oxo-3,5-dihydro-2H-1,5-benzoxazepin-7-yl)pyrrolidine-2-carboxamide

5-oxo-N-(4-oxo-3,5-dihydro-2H-1,5-benzoxazepin-7-yl)pyrrolidine-2-carboxamide (PubChem CID 110793048) has the molecular formula C14H15N3O4 and a molecular weight of 289.29 g/mol. Its IUPAC name is 5-oxo-N-(4-oxo-3,5-dihydro-2H-1,5-benzoxazepin-7-yl)pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name5-oxo-N-(4-oxo-3,5-dihydro-2H-1,5-benzoxazepin-7-yl)pyrrolidine-2-carboxamide
PubChem CID110793048
Molecular FormulaC14H15N3O4
Molecular Weight289.29 g/mol
Exact Mass289.11
IUPAC Name5-oxo-N-(4-oxo-3,5-dihydro-2H-1,5-benzoxazepin-7-yl)pyrrolidine-2-carboxamide
SMILESO=C1CCOc2ccc(NC(=O)C3CCC(=O)N3)cc2N1
InChIInChI=1S/C14H15N3O4/c18-12-4-2-9(16-12)14(20)15-8-1-3-11-10(7-8)17-13(19)5-6-21-11/h1,3,7,9H,2,4-6H2,(H,15,20)(H,16,18)(H,17,19)
InChIKeyIGHDPJJDIXORRY-UHFFFAOYSA-N
XLogP0.62
TPSA96.53 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.29
LogP ≤ 50.62
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

(4-oxo-3,5-dihydro-2H-1,5-benzoxazepin-7-yl)urea
CID 82494236
(2S)-4-oxo-N-(3-oxo-4H-1,4-benzoxazin-6-yl)azetidine-2-carboxamide
CID 59802652
N-(5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-7-yl)-5-oxopyrrolidine-2-carboxamide
CID 110793064
4-oxo-4-[(4-oxo-3,5-dihydro-2H-1,5-benzoxazepin-7-yl)amino]butanoic acid
CID 98034722
methyl 4-oxo-4-[(4-oxo-3,5-dihydro-2H-1,5-benzoxazepin-7-yl)amino]butanoate
CID 110778236
1-cyclohexyl-3-(4-oxo-3,5-dihydro-2H-1,5-benzoxazepin-7-yl)urea
CID 110774632
N-(1,3-benzoxazol-6-yl)-5-oxopyrrolidine-2-carboxamide
CID 110744616
4-(dimethylamino)-N-(4-oxo-3,5-dihydro-2H-1,5-benzoxazepin-7-yl)benzamide
CID 110793054
1-benzyl-3-(4-oxo-3,5-dihydro-2H-1,5-benzoxazepin-7-yl)urea
CID 110774636
N-(3,4-difluorophenyl)-5-oxopyrrolidine-2-carboxamide
CID 110689759
N-(4-oxo-3,5-dihydro-2H-1,5-benzoxazepin-7-yl)pyridine-3-carboxamide
CID 110778271
3-chloro-N-(4-oxo-3,5-dihydro-2H-1,5-benzoxazepin-7-yl)benzamide
CID 110778268

Frequently Asked Questions

What is the IUPAC name of 5-oxo-N-(4-oxo-3,5-dihydro-2H-1,5-benzoxazepin-7-yl)pyrrolidine-2-carboxamide?
The IUPAC name of 5-oxo-N-(4-oxo-3,5-dihydro-2H-1,5-benzoxazepin-7-yl)pyrrolidine-2-carboxamide (CID 110793048) is 5-oxo-N-(4-oxo-3,5-dihydro-2H-1,5-benzoxazepin-7-yl)pyrrolidine-2-carboxamide.
What is the SMILES notation for 5-oxo-N-(4-oxo-3,5-dihydro-2H-1,5-benzoxazepin-7-yl)pyrrolidine-2-carboxamide?
The canonical SMILES for 5-oxo-N-(4-oxo-3,5-dihydro-2H-1,5-benzoxazepin-7-yl)pyrrolidine-2-carboxamide is O=C1CCOc2ccc(NC(=O)C3CCC(=O)N3)cc2N1.
What is the InChIKey of 5-oxo-N-(4-oxo-3,5-dihydro-2H-1,5-benzoxazepin-7-yl)pyrrolidine-2-carboxamide?
The InChIKey is IGHDPJJDIXORRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15N3O4/c18-12-4-2-9(16-12)14(20)15-8-1-3-11-10(7-8)17-13(19)5-6-21-11/h1,3,7,9H,2,4-6H2,(H,15,20)(H,16,18)(H,17,19).
What are the key properties of 5-oxo-N-(4-oxo-3,5-dihydro-2H-1,5-benzoxazepin-7-yl)pyrrolidine-2-carboxamide?
5-oxo-N-(4-oxo-3,5-dihydro-2H-1,5-benzoxazepin-7-yl)pyrrolidine-2-carboxamide has a molecular weight of 289.29 g/mol, XLogP of 0.62, 2 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-oxo-N-(4-oxo-3,5-dihydro-2H-1,5-benzoxazepin-7-yl)pyrrolidine-2-carboxamide is sourced from PubChem (CID 110793048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).