8-(2-hydroxyacetyl)-2-[(1-propan-2-ylpiperidin-4-yl)methyl]-3,5-dihydro-1H-2-benzazepin-4-one

C21H30N2O3 — CID 147127069

IUPAC8-(2-hydroxyacetyl)-2-[(1-propan-2-ylpiperidin-4-yl)methyl]-3,5-dihydro-1H-2-benzazepin-4-one
SMILESCC(C)N1CCC(CN2CC(=O)Cc3ccc(C(=O)CO)cc3C2)CC1
InChIInChI=1S/C21H30N2O3/c1-15(2)23-7-5-16(6-8-23)11-22-12-19-9-18(21(26)14-24)4-3-17(19)10-20(25)13-22/h3-4,9,15-16,24H,5-8,10-14H2,1-2H3
InChIKeyBPMLPHFNSRYLKT-UHFFFAOYSA-N
MW358.48 g/mol
LogP1.91
Rot. Bonds5

About 8-(2-hydroxyacetyl)-2-[(1-propan-2-ylpiperidin-4-yl)methyl]-3,5-dihydro-1H-2-benzazepin-4-one

8-(2-hydroxyacetyl)-2-[(1-propan-2-ylpiperidin-4-yl)methyl]-3,5-dihydro-1H-2-benzazepin-4-one (PubChem CID 147127069) has the molecular formula C21H30N2O3 and a molecular weight of 358.48 g/mol. Its IUPAC name is 8-(2-hydroxyacetyl)-2-[(1-propan-2-ylpiperidin-4-yl)methyl]-3,5-dihydro-1H-2-benzazepin-4-one.

Molecular Properties

Compound Name8-(2-hydroxyacetyl)-2-[(1-propan-2-ylpiperidin-4-yl)methyl]-3,5-dihydro-1H-2-benzazepin-4-one
PubChem CID147127069
Molecular FormulaC21H30N2O3
Molecular Weight358.48 g/mol
Exact Mass358.23
IUPAC Name8-(2-hydroxyacetyl)-2-[(1-propan-2-ylpiperidin-4-yl)methyl]-3,5-dihydro-1H-2-benzazepin-4-one
SMILESCC(C)N1CCC(CN2CC(=O)Cc3ccc(C(=O)CO)cc3C2)CC1
InChIInChI=1S/C21H30N2O3/c1-15(2)23-7-5-16(6-8-23)11-22-12-19-9-18(21(26)14-24)4-3-17(19)10-20(25)13-22/h3-4,9,15-16,24H,5-8,10-14H2,1-2H3
InChIKeyBPMLPHFNSRYLKT-UHFFFAOYSA-N
XLogP1.91
TPSA60.85 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.48
LogP ≤ 51.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 8-(2-hydroxyacetyl)-2-[(1-propan-2-ylpiperidin-4-yl)methyl]-3,5-dihydro-1H-2-benzazepin-4-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 8-(2-hydroxyacetyl)-2-[(1-propan-2-ylpiperidin-4-yl)methyl]-3,5-dihydro-1H-2-benzazepin-4-one?
The IUPAC name of 8-(2-hydroxyacetyl)-2-[(1-propan-2-ylpiperidin-4-yl)methyl]-3,5-dihydro-1H-2-benzazepin-4-one (CID 147127069) is 8-(2-hydroxyacetyl)-2-[(1-propan-2-ylpiperidin-4-yl)methyl]-3,5-dihydro-1H-2-benzazepin-4-one.
What is the SMILES notation for 8-(2-hydroxyacetyl)-2-[(1-propan-2-ylpiperidin-4-yl)methyl]-3,5-dihydro-1H-2-benzazepin-4-one?
The canonical SMILES for 8-(2-hydroxyacetyl)-2-[(1-propan-2-ylpiperidin-4-yl)methyl]-3,5-dihydro-1H-2-benzazepin-4-one is CC(C)N1CCC(CN2CC(=O)Cc3ccc(C(=O)CO)cc3C2)CC1.
What is the InChIKey of 8-(2-hydroxyacetyl)-2-[(1-propan-2-ylpiperidin-4-yl)methyl]-3,5-dihydro-1H-2-benzazepin-4-one?
The InChIKey is BPMLPHFNSRYLKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30N2O3/c1-15(2)23-7-5-16(6-8-23)11-22-12-19-9-18(21(26)14-24)4-3-17(19)10-20(25)13-22/h3-4,9,15-16,24H,5-8,10-14H2,1-2H3.
What are the key properties of 8-(2-hydroxyacetyl)-2-[(1-propan-2-ylpiperidin-4-yl)methyl]-3,5-dihydro-1H-2-benzazepin-4-one?
8-(2-hydroxyacetyl)-2-[(1-propan-2-ylpiperidin-4-yl)methyl]-3,5-dihydro-1H-2-benzazepin-4-one has a molecular weight of 358.48 g/mol, XLogP of 1.91, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(2-hydroxyacetyl)-2-[(1-propan-2-ylpiperidin-4-yl)methyl]-3,5-dihydro-1H-2-benzazepin-4-one is sourced from PubChem (CID 147127069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).