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

C16H16N2O4 — CID 40887752

IUPACN-(3,3-dimethyl-4-oxo-2,5-dihydro-1,5-benzoxazepin-7-yl)furan-2-carboxamide
SMILESCC1(C)COc2ccc(NC(=O)c3ccco3)cc2NC1=O
InChIInChI=1S/C16H16N2O4/c1-16(2)9-22-12-6-5-10(8-11(12)18-15(16)20)17-14(19)13-4-3-7-21-13/h3-8H,9H2,1-2H3,(H,17,19)(H,18,20)
InChIKeyVLXITWGXNKCPQO-UHFFFAOYSA-N
MW300.31 g/mol
LogP2.89
Rot. Bonds2

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

N-(3,3-dimethyl-4-oxo-2,5-dihydro-1,5-benzoxazepin-7-yl)furan-2-carboxamide (PubChem CID 40887752) has the molecular formula C16H16N2O4 and a molecular weight of 300.31 g/mol. Its IUPAC name is N-(3,3-dimethyl-4-oxo-2,5-dihydro-1,5-benzoxazepin-7-yl)furan-2-carboxamide.

Molecular Properties

Compound NameN-(3,3-dimethyl-4-oxo-2,5-dihydro-1,5-benzoxazepin-7-yl)furan-2-carboxamide
PubChem CID40887752
Molecular FormulaC16H16N2O4
Molecular Weight300.31 g/mol
Exact Mass300.11
IUPAC NameN-(3,3-dimethyl-4-oxo-2,5-dihydro-1,5-benzoxazepin-7-yl)furan-2-carboxamide
SMILESCC1(C)COc2ccc(NC(=O)c3ccco3)cc2NC1=O
InChIInChI=1S/C16H16N2O4/c1-16(2)9-22-12-6-5-10(8-11(12)18-15(16)20)17-14(19)13-4-3-7-21-13/h3-8H,9H2,1-2H3,(H,17,19)(H,18,20)
InChIKeyVLXITWGXNKCPQO-UHFFFAOYSA-N
XLogP2.89
TPSA80.57 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.31
LogP ≤ 52.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-(3,3-dimethyl-4-oxo-2,5-dihydro-1,5-benzoxazepin-7-yl)furan-2-carboxamide?
The IUPAC name of N-(3,3-dimethyl-4-oxo-2,5-dihydro-1,5-benzoxazepin-7-yl)furan-2-carboxamide (CID 40887752) is N-(3,3-dimethyl-4-oxo-2,5-dihydro-1,5-benzoxazepin-7-yl)furan-2-carboxamide.
What is the SMILES notation for N-(3,3-dimethyl-4-oxo-2,5-dihydro-1,5-benzoxazepin-7-yl)furan-2-carboxamide?
The canonical SMILES for N-(3,3-dimethyl-4-oxo-2,5-dihydro-1,5-benzoxazepin-7-yl)furan-2-carboxamide is CC1(C)COc2ccc(NC(=O)c3ccco3)cc2NC1=O.
What is the InChIKey of N-(3,3-dimethyl-4-oxo-2,5-dihydro-1,5-benzoxazepin-7-yl)furan-2-carboxamide?
The InChIKey is VLXITWGXNKCPQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16N2O4/c1-16(2)9-22-12-6-5-10(8-11(12)18-15(16)20)17-14(19)13-4-3-7-21-13/h3-8H,9H2,1-2H3,(H,17,19)(H,18,20).
What are the key properties of N-(3,3-dimethyl-4-oxo-2,5-dihydro-1,5-benzoxazepin-7-yl)furan-2-carboxamide?
N-(3,3-dimethyl-4-oxo-2,5-dihydro-1,5-benzoxazepin-7-yl)furan-2-carboxamide has a molecular weight of 300.31 g/mol, XLogP of 2.89, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3,3-dimethyl-4-oxo-2,5-dihydro-1,5-benzoxazepin-7-yl)furan-2-carboxamide is sourced from PubChem (CID 40887752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).