9-amino-7-butyl-2-methyl-3,5-dihydro-2H-1,5-benzoxazepin-4-one

C14H20N2O2 — CID 82232360

IUPAC9-amino-7-butyl-2-methyl-3,5-dihydro-2H-1,5-benzoxazepin-4-one
SMILESCCCCc1cc(N)c2c(c1)NC(=O)CC(C)O2
InChIInChI=1S/C14H20N2O2/c1-3-4-5-10-7-11(15)14-12(8-10)16-13(17)6-9(2)18-14/h7-9H,3-6,15H2,1-2H3,(H,16,17)
InChIKeyCDLKSNKILXAXOR-UHFFFAOYSA-N
MW248.33 g/mol
LogP2.72
Rot. Bonds3

About 9-amino-7-butyl-2-methyl-3,5-dihydro-2H-1,5-benzoxazepin-4-one

9-amino-7-butyl-2-methyl-3,5-dihydro-2H-1,5-benzoxazepin-4-one (PubChem CID 82232360) has the molecular formula C14H20N2O2 and a molecular weight of 248.33 g/mol. Its IUPAC name is 9-amino-7-butyl-2-methyl-3,5-dihydro-2H-1,5-benzoxazepin-4-one.

Molecular Properties

Compound Name9-amino-7-butyl-2-methyl-3,5-dihydro-2H-1,5-benzoxazepin-4-one
PubChem CID82232360
Molecular FormulaC14H20N2O2
Molecular Weight248.33 g/mol
Exact Mass248.15
IUPAC Name9-amino-7-butyl-2-methyl-3,5-dihydro-2H-1,5-benzoxazepin-4-one
SMILESCCCCc1cc(N)c2c(c1)NC(=O)CC(C)O2
InChIInChI=1S/C14H20N2O2/c1-3-4-5-10-7-11(15)14-12(8-10)16-13(17)6-9(2)18-14/h7-9H,3-6,15H2,1-2H3,(H,16,17)
InChIKeyCDLKSNKILXAXOR-UHFFFAOYSA-N
XLogP2.72
TPSA64.35 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.33
LogP ≤ 52.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

9-amino-7-tert-butyl-2-methyl-3,5-dihydro-2H-1,5-benzoxazepin-4-one
CID 82232358
6-ethyl-2-methyl-3,4-dihydro-2H-1,4-benzoxazin-8-amine
CID 82230038
9-bromo-7-butyl-3-methyl-3,5-dihydro-2H-1,5-benzoxazepin-4-one
CID 82234360
9-amino-2,6,8-trimethyl-3,5-dihydro-2H-1,5-benzoxazepin-4-one
CID 82231012
7,8-dimethoxy-2-methyl-3,5-dihydro-2H-1,5-benzoxazepin-4-one
CID 82231747
5-butyl-1,3-dihydroindol-2-one
CID 10219749
3-(4-butylanilino)pyrrolidine-2,5-dione
CID 43637893
9-chloro-2,6-dimethyl-3,5-dihydro-2H-1,5-benzoxazepin-4-one
CID 82231186
4-butyl-2,5-dimethyl-2,3-dihydropyran-6-one
CID 13058489
7-ethyliodanuidyl-2-propan-2-yl-6,7-dihydro-4H-thieno[2,3-b][1,4]oxazepin-5-one
CID 172587723
(2S)-2-methyl-4-oxo-N-phenyl-3,5-dihydro-2H-1,5-benzoxazepine-9-carboxamide
CID 121278040
(2R)-2-methyl-8-phenylmethoxy-3,5-dihydro-2H-1,5-benzoxazepin-4-one
CID 121271858

Frequently Asked Questions

What is the IUPAC name of 9-amino-7-butyl-2-methyl-3,5-dihydro-2H-1,5-benzoxazepin-4-one?
The IUPAC name of 9-amino-7-butyl-2-methyl-3,5-dihydro-2H-1,5-benzoxazepin-4-one (CID 82232360) is 9-amino-7-butyl-2-methyl-3,5-dihydro-2H-1,5-benzoxazepin-4-one.
What is the SMILES notation for 9-amino-7-butyl-2-methyl-3,5-dihydro-2H-1,5-benzoxazepin-4-one?
The canonical SMILES for 9-amino-7-butyl-2-methyl-3,5-dihydro-2H-1,5-benzoxazepin-4-one is CCCCc1cc(N)c2c(c1)NC(=O)CC(C)O2.
What is the InChIKey of 9-amino-7-butyl-2-methyl-3,5-dihydro-2H-1,5-benzoxazepin-4-one?
The InChIKey is CDLKSNKILXAXOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N2O2/c1-3-4-5-10-7-11(15)14-12(8-10)16-13(17)6-9(2)18-14/h7-9H,3-6,15H2,1-2H3,(H,16,17).
What are the key properties of 9-amino-7-butyl-2-methyl-3,5-dihydro-2H-1,5-benzoxazepin-4-one?
9-amino-7-butyl-2-methyl-3,5-dihydro-2H-1,5-benzoxazepin-4-one has a molecular weight of 248.33 g/mol, XLogP of 2.72, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 9-amino-7-butyl-2-methyl-3,5-dihydro-2H-1,5-benzoxazepin-4-one is sourced from PubChem (CID 82232360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).