ethyl 4-[2-amino-4-[(dipropylamino)-hydroxymethyl]-3H-1-benzazepin-8-yl]-2-fluorobenzoate

C26H32FN3O3 — CID 123608752

IUPACethyl 4-[2-amino-4-[(dipropylamino)-hydroxymethyl]-3H-1-benzazepin-8-yl]-2-fluorobenzoate
SMILESCCCN(CCC)C(O)C1=Cc2ccc(-c3ccc(C(=O)OCC)c(F)c3)cc2N=C(N)C1
InChIInChI=1S/C26H32FN3O3/c1-4-11-30(12-5-2)25(31)20-13-19-8-7-18(15-23(19)29-24(28)16-20)17-9-10-21(22(27)14-17)26(32)33-6-3/h7-10,13-15,25,31H,4-6,11-12,16H2,1-3H3,(H2,28,29)
InChIKeyIKNIHRKIUXLZIG-UHFFFAOYSA-N
MW453.56 g/mol
LogP4.89
Rot. Bonds9

About ethyl 4-[2-amino-4-[(dipropylamino)-hydroxymethyl]-3H-1-benzazepin-8-yl]-2-fluorobenzoate

ethyl 4-[2-amino-4-[(dipropylamino)-hydroxymethyl]-3H-1-benzazepin-8-yl]-2-fluorobenzoate (PubChem CID 123608752) has the molecular formula C26H32FN3O3 and a molecular weight of 453.56 g/mol. Its IUPAC name is ethyl 4-[2-amino-4-[(dipropylamino)-hydroxymethyl]-3H-1-benzazepin-8-yl]-2-fluorobenzoate.

Molecular Properties

Compound Nameethyl 4-[2-amino-4-[(dipropylamino)-hydroxymethyl]-3H-1-benzazepin-8-yl]-2-fluorobenzoate
PubChem CID123608752
Molecular FormulaC26H32FN3O3
Molecular Weight453.56 g/mol
Exact Mass453.24
IUPAC Nameethyl 4-[2-amino-4-[(dipropylamino)-hydroxymethyl]-3H-1-benzazepin-8-yl]-2-fluorobenzoate
SMILESCCCN(CCC)C(O)C1=Cc2ccc(-c3ccc(C(=O)OCC)c(F)c3)cc2N=C(N)C1
InChIInChI=1S/C26H32FN3O3/c1-4-11-30(12-5-2)25(31)20-13-19-8-7-18(15-23(19)29-24(28)16-20)17-9-10-21(22(27)14-17)26(32)33-6-3/h7-10,13-15,25,31H,4-6,11-12,16H2,1-3H3,(H2,28,29)
InChIKeyIKNIHRKIUXLZIG-UHFFFAOYSA-N
XLogP4.89
TPSA88.15 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.56
LogP ≤ 54.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-[2-amino-4-[(dipropylamino)-hydroxymethyl]-3H-1-benzazepin-8-yl]-2-fluorobenzoate?
The IUPAC name of ethyl 4-[2-amino-4-[(dipropylamino)-hydroxymethyl]-3H-1-benzazepin-8-yl]-2-fluorobenzoate (CID 123608752) is ethyl 4-[2-amino-4-[(dipropylamino)-hydroxymethyl]-3H-1-benzazepin-8-yl]-2-fluorobenzoate.
What is the SMILES notation for ethyl 4-[2-amino-4-[(dipropylamino)-hydroxymethyl]-3H-1-benzazepin-8-yl]-2-fluorobenzoate?
The canonical SMILES for ethyl 4-[2-amino-4-[(dipropylamino)-hydroxymethyl]-3H-1-benzazepin-8-yl]-2-fluorobenzoate is CCCN(CCC)C(O)C1=Cc2ccc(-c3ccc(C(=O)OCC)c(F)c3)cc2N=C(N)C1.
What is the InChIKey of ethyl 4-[2-amino-4-[(dipropylamino)-hydroxymethyl]-3H-1-benzazepin-8-yl]-2-fluorobenzoate?
The InChIKey is IKNIHRKIUXLZIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H32FN3O3/c1-4-11-30(12-5-2)25(31)20-13-19-8-7-18(15-23(19)29-24(28)16-20)17-9-10-21(22(27)14-17)26(32)33-6-3/h7-10,13-15,25,31H,4-6,11-12,16H2,1-3H3,(H2,28,29).
What are the key properties of ethyl 4-[2-amino-4-[(dipropylamino)-hydroxymethyl]-3H-1-benzazepin-8-yl]-2-fluorobenzoate?
ethyl 4-[2-amino-4-[(dipropylamino)-hydroxymethyl]-3H-1-benzazepin-8-yl]-2-fluorobenzoate has a molecular weight of 453.56 g/mol, XLogP of 4.89, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[2-amino-4-[(dipropylamino)-hydroxymethyl]-3H-1-benzazepin-8-yl]-2-fluorobenzoate is sourced from PubChem (CID 123608752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).