7-[(cyclobutylamino)methyl]-3,5-dihydro-2H-1,5-benzoxazepin-4-one

C14H18N2O2 — CID 82498132

IUPAC7-[(cyclobutylamino)methyl]-3,5-dihydro-2H-1,5-benzoxazepin-4-one
SMILESO=C1CCOc2ccc(CNC3CCC3)cc2N1
InChIInChI=1S/C14H18N2O2/c17-14-6-7-18-13-5-4-10(8-12(13)16-14)9-15-11-2-1-3-11/h4-5,8,11,15H,1-3,6-7,9H2,(H,16,17)
InChIKeyXCVHIDMFJMAPHA-UHFFFAOYSA-N
MW246.31 g/mol
LogP2.05
Rot. Bonds3

About 7-[(cyclobutylamino)methyl]-3,5-dihydro-2H-1,5-benzoxazepin-4-one

7-[(cyclobutylamino)methyl]-3,5-dihydro-2H-1,5-benzoxazepin-4-one (PubChem CID 82498132) has the molecular formula C14H18N2O2 and a molecular weight of 246.31 g/mol. Its IUPAC name is 7-[(cyclobutylamino)methyl]-3,5-dihydro-2H-1,5-benzoxazepin-4-one.

Molecular Properties

Compound Name7-[(cyclobutylamino)methyl]-3,5-dihydro-2H-1,5-benzoxazepin-4-one
PubChem CID82498132
Molecular FormulaC14H18N2O2
Molecular Weight246.31 g/mol
Exact Mass246.14
IUPAC Name7-[(cyclobutylamino)methyl]-3,5-dihydro-2H-1,5-benzoxazepin-4-one
SMILESO=C1CCOc2ccc(CNC3CCC3)cc2N1
InChIInChI=1S/C14H18N2O2/c17-14-6-7-18-13-5-4-10(8-12(13)16-14)9-15-11-2-1-3-11/h4-5,8,11,15H,1-3,6-7,9H2,(H,16,17)
InChIKeyXCVHIDMFJMAPHA-UHFFFAOYSA-N
XLogP2.05
TPSA50.36 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.31
LogP ≤ 52.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

6-[(cyclohexylamino)methyl]-4H-1,4-benzoxazin-3-one
CID 66716661
6-[(cyclobutylamino)methyl]-2-methyl-4H-1,4-benzoxazin-3-one
CID 82498131
N-[(4-oxo-3,5-dihydro-2H-1,5-benzoxazepin-7-yl)methyl]propane-1-sulfonamide
CID 110783827
1-[(4-oxo-3,5-dihydro-2H-1,5-benzoxazepin-7-yl)methyl]-3-propan-2-ylurea
CID 110775255
7-(2-chloroethyl)-3,5-dihydro-2H-1,5-benzoxazepin-4-one
CID 82473509
3,3-dimethyl-N-[(4-oxo-3,5-dihydro-2H-1,5-benzoxazepin-7-yl)methyl]butanamide
CID 110783804
6-[[(2-oxopiperidin-3-yl)amino]methyl]-4H-1,4-benzoxazin-3-one
CID 103075541
N-benzyl-2-(4-oxo-3,5-dihydro-2H-1,5-benzoxazepin-7-yl)acetamide
CID 110770722
N-[(4-fluorophenyl)methyl]-2-(4-oxo-3,5-dihydro-2H-1,5-benzoxazepin-7-yl)acetamide
CID 110770729
6-[[(1-cyclopropylpyrrolidin-3-yl)amino]methyl]-4H-1,4-benzoxazin-3-one
CID 103075521
N-[(4-oxo-3,5-dihydro-2H-1,5-benzoxazepin-7-yl)methyl]-3-phenylpropanamide
CID 110783785
6-[(cyclopentyloxyamino)methyl]-4H-1,4-benzoxazin-3-one
CID 103075747

Frequently Asked Questions

What is the IUPAC name of 7-[(cyclobutylamino)methyl]-3,5-dihydro-2H-1,5-benzoxazepin-4-one?
The IUPAC name of 7-[(cyclobutylamino)methyl]-3,5-dihydro-2H-1,5-benzoxazepin-4-one (CID 82498132) is 7-[(cyclobutylamino)methyl]-3,5-dihydro-2H-1,5-benzoxazepin-4-one.
What is the SMILES notation for 7-[(cyclobutylamino)methyl]-3,5-dihydro-2H-1,5-benzoxazepin-4-one?
The canonical SMILES for 7-[(cyclobutylamino)methyl]-3,5-dihydro-2H-1,5-benzoxazepin-4-one is O=C1CCOc2ccc(CNC3CCC3)cc2N1.
What is the InChIKey of 7-[(cyclobutylamino)methyl]-3,5-dihydro-2H-1,5-benzoxazepin-4-one?
The InChIKey is XCVHIDMFJMAPHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N2O2/c17-14-6-7-18-13-5-4-10(8-12(13)16-14)9-15-11-2-1-3-11/h4-5,8,11,15H,1-3,6-7,9H2,(H,16,17).
What are the key properties of 7-[(cyclobutylamino)methyl]-3,5-dihydro-2H-1,5-benzoxazepin-4-one?
7-[(cyclobutylamino)methyl]-3,5-dihydro-2H-1,5-benzoxazepin-4-one has a molecular weight of 246.31 g/mol, XLogP of 2.05, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(cyclobutylamino)methyl]-3,5-dihydro-2H-1,5-benzoxazepin-4-one is sourced from PubChem (CID 82498132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).