1-(7-amino-3,4-dihydro-2H-1,5-benzoxazepin-5-yl)-2-pyrrolidin-1-ylethanone

C15H21N3O2 — CID 67264900

IUPAC1-(7-amino-3,4-dihydro-2H-1,5-benzoxazepin-5-yl)-2-pyrrolidin-1-ylethanone
SMILESNc1ccc2c(c1)N(C(=O)CN1CCCC1)CCCO2
InChIInChI=1S/C15H21N3O2/c16-12-4-5-14-13(10-12)18(8-3-9-20-14)15(19)11-17-6-1-2-7-17/h4-5,10H,1-3,6-9,11,16H2
InChIKeyODJSENHDJRKBBJ-UHFFFAOYSA-N
MW275.35 g/mol
LogP1.48
Rot. Bonds2

About 1-(7-amino-3,4-dihydro-2H-1,5-benzoxazepin-5-yl)-2-pyrrolidin-1-ylethanone

1-(7-amino-3,4-dihydro-2H-1,5-benzoxazepin-5-yl)-2-pyrrolidin-1-ylethanone (PubChem CID 67264900) has the molecular formula C15H21N3O2 and a molecular weight of 275.35 g/mol. Its IUPAC name is 1-(7-amino-3,4-dihydro-2H-1,5-benzoxazepin-5-yl)-2-pyrrolidin-1-ylethanone.

Molecular Properties

Compound Name1-(7-amino-3,4-dihydro-2H-1,5-benzoxazepin-5-yl)-2-pyrrolidin-1-ylethanone
PubChem CID67264900
Molecular FormulaC15H21N3O2
Molecular Weight275.35 g/mol
Exact Mass275.16
IUPAC Name1-(7-amino-3,4-dihydro-2H-1,5-benzoxazepin-5-yl)-2-pyrrolidin-1-ylethanone
SMILESNc1ccc2c(c1)N(C(=O)CN1CCCC1)CCCO2
InChIInChI=1S/C15H21N3O2/c16-12-4-5-14-13(10-12)18(8-3-9-20-14)15(19)11-17-6-1-2-7-17/h4-5,10H,1-3,6-9,11,16H2
InChIKeyODJSENHDJRKBBJ-UHFFFAOYSA-N
XLogP1.48
TPSA58.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.35
LogP ≤ 51.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-(6-amino-2,3-dihydroindol-1-yl)-2-piperidin-1-ylethanone
CID 20773361
1-(8-amino-5,5-dimethyl-3,4-dihydro-2H-1-benzazepin-1-yl)-2-pyrrolidin-1-ylethanone
CID 67264291
2-(1,4-diazepan-1-yl)-1-(2,3-dihydro-1,4-benzoxazin-4-yl)ethanone
CID 62838358
2-(azocan-1-yl)-N-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)acetamide
CID 91829779
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-piperidin-1-ylacetamide chloride
CID 21228925
2-[2-(3,4-dihydro-2H-1,5-benzoxazepin-5-yl)-2-oxoethyl]sulfanylacetic acid
CID 113427839
1-(5-amino-2,3-dihydroindol-1-yl)-2-(4-methylpiperazin-1-yl)ethanone
CID 90209639
9H-fluoren-9-ylmethyl 6-amino-2,3-dihydro-1,4-benzoxazine-4-carboxylate
CID 177172610
2-[6-(2-piperidin-1-ylacetyl)-2,3-dihydro-1,4-benzoxazin-4-yl]acetic acid
CID 95416706
7-methyl-3,4,5,6-tetrahydro-2H-1,7-benzoxazonin-10-amine
CID 142949804
2-chloro-1-(6-hydroxy-2,3-dihydro-1,4-benzoxazin-4-yl)ethanone
CID 10609360
1-(7-amino-3,4-dihydro-2H-quinolin-1-yl)propan-1-one
CID 28707153

Frequently Asked Questions

What is the IUPAC name of 1-(7-amino-3,4-dihydro-2H-1,5-benzoxazepin-5-yl)-2-pyrrolidin-1-ylethanone?
The IUPAC name of 1-(7-amino-3,4-dihydro-2H-1,5-benzoxazepin-5-yl)-2-pyrrolidin-1-ylethanone (CID 67264900) is 1-(7-amino-3,4-dihydro-2H-1,5-benzoxazepin-5-yl)-2-pyrrolidin-1-ylethanone.
What is the SMILES notation for 1-(7-amino-3,4-dihydro-2H-1,5-benzoxazepin-5-yl)-2-pyrrolidin-1-ylethanone?
The canonical SMILES for 1-(7-amino-3,4-dihydro-2H-1,5-benzoxazepin-5-yl)-2-pyrrolidin-1-ylethanone is Nc1ccc2c(c1)N(C(=O)CN1CCCC1)CCCO2.
What is the InChIKey of 1-(7-amino-3,4-dihydro-2H-1,5-benzoxazepin-5-yl)-2-pyrrolidin-1-ylethanone?
The InChIKey is ODJSENHDJRKBBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21N3O2/c16-12-4-5-14-13(10-12)18(8-3-9-20-14)15(19)11-17-6-1-2-7-17/h4-5,10H,1-3,6-9,11,16H2.
What are the key properties of 1-(7-amino-3,4-dihydro-2H-1,5-benzoxazepin-5-yl)-2-pyrrolidin-1-ylethanone?
1-(7-amino-3,4-dihydro-2H-1,5-benzoxazepin-5-yl)-2-pyrrolidin-1-ylethanone has a molecular weight of 275.35 g/mol, XLogP of 1.48, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(7-amino-3,4-dihydro-2H-1,5-benzoxazepin-5-yl)-2-pyrrolidin-1-ylethanone is sourced from PubChem (CID 67264900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).