8-amino-7-chloro-4-[2-(diethylamino)ethyl]-2,3-dihydro-1,4-benzoxazepin-5-one

C15H22ClN3O2 — CID 14116962

IUPAC8-amino-7-chloro-4-[2-(diethylamino)ethyl]-2,3-dihydro-1,4-benzoxazepin-5-one
SMILESCCN(CC)CCN1CCOc2cc(N)c(Cl)cc2C1=O
InChIInChI=1S/C15H22ClN3O2/c1-3-18(4-2)5-6-19-7-8-21-14-10-13(17)12(16)9-11(14)15(19)20/h9-10H,3-8,17H2,1-2H3
InChIKeyIDDVJDBMBMGEBI-UHFFFAOYSA-N
MW311.81 g/mol
LogP2.10
Rot. Bonds5

About 8-amino-7-chloro-4-[2-(diethylamino)ethyl]-2,3-dihydro-1,4-benzoxazepin-5-one

8-amino-7-chloro-4-[2-(diethylamino)ethyl]-2,3-dihydro-1,4-benzoxazepin-5-one (PubChem CID 14116962) has the molecular formula C15H22ClN3O2 and a molecular weight of 311.81 g/mol. Its IUPAC name is 8-amino-7-chloro-4-[2-(diethylamino)ethyl]-2,3-dihydro-1,4-benzoxazepin-5-one.

Molecular Properties

Compound Name8-amino-7-chloro-4-[2-(diethylamino)ethyl]-2,3-dihydro-1,4-benzoxazepin-5-one
PubChem CID14116962
Molecular FormulaC15H22ClN3O2
Molecular Weight311.81 g/mol
Exact Mass311.14
IUPAC Name8-amino-7-chloro-4-[2-(diethylamino)ethyl]-2,3-dihydro-1,4-benzoxazepin-5-one
SMILESCCN(CC)CCN1CCOc2cc(N)c(Cl)cc2C1=O
InChIInChI=1S/C15H22ClN3O2/c1-3-18(4-2)5-6-19-7-8-21-14-10-13(17)12(16)9-11(14)15(19)20/h9-10H,3-8,17H2,1-2H3
InChIKeyIDDVJDBMBMGEBI-UHFFFAOYSA-N
XLogP2.10
TPSA58.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.81
LogP ≤ 52.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 8-amino-7-chloro-4-[2-(diethylamino)ethyl]-2,3-dihydro-1,4-benzoxazepin-5-one?
The IUPAC name of 8-amino-7-chloro-4-[2-(diethylamino)ethyl]-2,3-dihydro-1,4-benzoxazepin-5-one (CID 14116962) is 8-amino-7-chloro-4-[2-(diethylamino)ethyl]-2,3-dihydro-1,4-benzoxazepin-5-one.
What is the SMILES notation for 8-amino-7-chloro-4-[2-(diethylamino)ethyl]-2,3-dihydro-1,4-benzoxazepin-5-one?
The canonical SMILES for 8-amino-7-chloro-4-[2-(diethylamino)ethyl]-2,3-dihydro-1,4-benzoxazepin-5-one is CCN(CC)CCN1CCOc2cc(N)c(Cl)cc2C1=O.
What is the InChIKey of 8-amino-7-chloro-4-[2-(diethylamino)ethyl]-2,3-dihydro-1,4-benzoxazepin-5-one?
The InChIKey is IDDVJDBMBMGEBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22ClN3O2/c1-3-18(4-2)5-6-19-7-8-21-14-10-13(17)12(16)9-11(14)15(19)20/h9-10H,3-8,17H2,1-2H3.
What are the key properties of 8-amino-7-chloro-4-[2-(diethylamino)ethyl]-2,3-dihydro-1,4-benzoxazepin-5-one?
8-amino-7-chloro-4-[2-(diethylamino)ethyl]-2,3-dihydro-1,4-benzoxazepin-5-one has a molecular weight of 311.81 g/mol, XLogP of 2.10, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 8-amino-7-chloro-4-[2-(diethylamino)ethyl]-2,3-dihydro-1,4-benzoxazepin-5-one is sourced from PubChem (CID 14116962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).