1-(8-amino-5,5-dimethyl-3,4-dihydro-2H-1-benzazepin-1-yl)-2-pyrrolidin-1-ylethanone

C18H27N3O — CID 67264291

IUPAC1-(8-amino-5,5-dimethyl-3,4-dihydro-2H-1-benzazepin-1-yl)-2-pyrrolidin-1-ylethanone
SMILESCC1(C)CCCN(C(=O)CN2CCCC2)c2cc(N)ccc21
InChIInChI=1S/C18H27N3O/c1-18(2)8-5-11-21(16-12-14(19)6-7-15(16)18)17(22)13-20-9-3-4-10-20/h6-7,12H,3-5,8-11,13,19H2,1-2H3
InChIKeyQFKPLKRPPOIZPQ-UHFFFAOYSA-N
MW301.43 g/mol
LogP2.77
Rot. Bonds2

About 1-(8-amino-5,5-dimethyl-3,4-dihydro-2H-1-benzazepin-1-yl)-2-pyrrolidin-1-ylethanone

1-(8-amino-5,5-dimethyl-3,4-dihydro-2H-1-benzazepin-1-yl)-2-pyrrolidin-1-ylethanone (PubChem CID 67264291) has the molecular formula C18H27N3O and a molecular weight of 301.43 g/mol. Its IUPAC name is 1-(8-amino-5,5-dimethyl-3,4-dihydro-2H-1-benzazepin-1-yl)-2-pyrrolidin-1-ylethanone.

Molecular Properties

Compound Name1-(8-amino-5,5-dimethyl-3,4-dihydro-2H-1-benzazepin-1-yl)-2-pyrrolidin-1-ylethanone
PubChem CID67264291
Molecular FormulaC18H27N3O
Molecular Weight301.43 g/mol
Exact Mass301.22
IUPAC Name1-(8-amino-5,5-dimethyl-3,4-dihydro-2H-1-benzazepin-1-yl)-2-pyrrolidin-1-ylethanone
SMILESCC1(C)CCCN(C(=O)CN2CCCC2)c2cc(N)ccc21
InChIInChI=1S/C18H27N3O/c1-18(2)8-5-11-21(16-12-14(19)6-7-15(16)18)17(22)13-20-9-3-4-10-20/h6-7,12H,3-5,8-11,13,19H2,1-2H3
InChIKeyQFKPLKRPPOIZPQ-UHFFFAOYSA-N
XLogP2.77
TPSA49.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.43
LogP ≤ 52.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(8-amino-5,5-dimethyl-3,4-dihydro-2H-1-benzazepin-1-yl)-2-pyrrolidin-1-ylethanone?
The IUPAC name of 1-(8-amino-5,5-dimethyl-3,4-dihydro-2H-1-benzazepin-1-yl)-2-pyrrolidin-1-ylethanone (CID 67264291) is 1-(8-amino-5,5-dimethyl-3,4-dihydro-2H-1-benzazepin-1-yl)-2-pyrrolidin-1-ylethanone.
What is the SMILES notation for 1-(8-amino-5,5-dimethyl-3,4-dihydro-2H-1-benzazepin-1-yl)-2-pyrrolidin-1-ylethanone?
The canonical SMILES for 1-(8-amino-5,5-dimethyl-3,4-dihydro-2H-1-benzazepin-1-yl)-2-pyrrolidin-1-ylethanone is CC1(C)CCCN(C(=O)CN2CCCC2)c2cc(N)ccc21.
What is the InChIKey of 1-(8-amino-5,5-dimethyl-3,4-dihydro-2H-1-benzazepin-1-yl)-2-pyrrolidin-1-ylethanone?
The InChIKey is QFKPLKRPPOIZPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27N3O/c1-18(2)8-5-11-21(16-12-14(19)6-7-15(16)18)17(22)13-20-9-3-4-10-20/h6-7,12H,3-5,8-11,13,19H2,1-2H3.
What are the key properties of 1-(8-amino-5,5-dimethyl-3,4-dihydro-2H-1-benzazepin-1-yl)-2-pyrrolidin-1-ylethanone?
1-(8-amino-5,5-dimethyl-3,4-dihydro-2H-1-benzazepin-1-yl)-2-pyrrolidin-1-ylethanone has a molecular weight of 301.43 g/mol, XLogP of 2.77, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(8-amino-5,5-dimethyl-3,4-dihydro-2H-1-benzazepin-1-yl)-2-pyrrolidin-1-ylethanone is sourced from PubChem (CID 67264291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).