7-(1-aminoethyl)-5-(2-pyrrolidin-1-ylethyl)-2,3-dihydro-1,5-benzoxazepin-4-one

C17H25N3O2 — CID 117100057

IUPAC7-(1-aminoethyl)-5-(2-pyrrolidin-1-ylethyl)-2,3-dihydro-1,5-benzoxazepin-4-one
SMILESCC(N)c1ccc2c(c1)N(CCN1CCCC1)C(=O)CCO2
InChIInChI=1S/C17H25N3O2/c1-13(18)14-4-5-16-15(12-14)20(17(21)6-11-22-16)10-9-19-7-2-3-8-19/h4-5,12-13H,2-3,6-11,18H2,1H3
InChIKeyVZCVPNJVVWRDAC-UHFFFAOYSA-N
MW303.41 g/mol
LogP1.92
Rot. Bonds4

About 7-(1-aminoethyl)-5-(2-pyrrolidin-1-ylethyl)-2,3-dihydro-1,5-benzoxazepin-4-one

7-(1-aminoethyl)-5-(2-pyrrolidin-1-ylethyl)-2,3-dihydro-1,5-benzoxazepin-4-one (PubChem CID 117100057) has the molecular formula C17H25N3O2 and a molecular weight of 303.41 g/mol. Its IUPAC name is 7-(1-aminoethyl)-5-(2-pyrrolidin-1-ylethyl)-2,3-dihydro-1,5-benzoxazepin-4-one.

Molecular Properties

Compound Name7-(1-aminoethyl)-5-(2-pyrrolidin-1-ylethyl)-2,3-dihydro-1,5-benzoxazepin-4-one
PubChem CID117100057
Molecular FormulaC17H25N3O2
Molecular Weight303.41 g/mol
Exact Mass303.19
IUPAC Name7-(1-aminoethyl)-5-(2-pyrrolidin-1-ylethyl)-2,3-dihydro-1,5-benzoxazepin-4-one
SMILESCC(N)c1ccc2c(c1)N(CCN1CCCC1)C(=O)CCO2
InChIInChI=1S/C17H25N3O2/c1-13(18)14-4-5-16-15(12-14)20(17(21)6-11-22-16)10-9-19-7-2-3-8-19/h4-5,12-13H,2-3,6-11,18H2,1H3
InChIKeyVZCVPNJVVWRDAC-UHFFFAOYSA-N
XLogP1.92
TPSA58.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.41
LogP ≤ 51.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 7-(1-aminoethyl)-5-(2-pyrrolidin-1-ylethyl)-2,3-dihydro-1,5-benzoxazepin-4-one?
The IUPAC name of 7-(1-aminoethyl)-5-(2-pyrrolidin-1-ylethyl)-2,3-dihydro-1,5-benzoxazepin-4-one (CID 117100057) is 7-(1-aminoethyl)-5-(2-pyrrolidin-1-ylethyl)-2,3-dihydro-1,5-benzoxazepin-4-one.
What is the SMILES notation for 7-(1-aminoethyl)-5-(2-pyrrolidin-1-ylethyl)-2,3-dihydro-1,5-benzoxazepin-4-one?
The canonical SMILES for 7-(1-aminoethyl)-5-(2-pyrrolidin-1-ylethyl)-2,3-dihydro-1,5-benzoxazepin-4-one is CC(N)c1ccc2c(c1)N(CCN1CCCC1)C(=O)CCO2.
What is the InChIKey of 7-(1-aminoethyl)-5-(2-pyrrolidin-1-ylethyl)-2,3-dihydro-1,5-benzoxazepin-4-one?
The InChIKey is VZCVPNJVVWRDAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25N3O2/c1-13(18)14-4-5-16-15(12-14)20(17(21)6-11-22-16)10-9-19-7-2-3-8-19/h4-5,12-13H,2-3,6-11,18H2,1H3.
What are the key properties of 7-(1-aminoethyl)-5-(2-pyrrolidin-1-ylethyl)-2,3-dihydro-1,5-benzoxazepin-4-one?
7-(1-aminoethyl)-5-(2-pyrrolidin-1-ylethyl)-2,3-dihydro-1,5-benzoxazepin-4-one has a molecular weight of 303.41 g/mol, XLogP of 1.92, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(1-aminoethyl)-5-(2-pyrrolidin-1-ylethyl)-2,3-dihydro-1,5-benzoxazepin-4-one is sourced from PubChem (CID 117100057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).