ethyl 4-[2-amino-4-[3-hydroxypropyl(propyl)carbamoyl]-3H-1-benzazepin-8-yl]-2-fluorobenzoate

C26H30FN3O4 — CID 51034177

IUPACethyl 4-[2-amino-4-[3-hydroxypropyl(propyl)carbamoyl]-3H-1-benzazepin-8-yl]-2-fluorobenzoate
SMILESCCCN(CCCO)C(=O)C1=Cc2ccc(-c3ccc(C(=O)OCC)c(F)c3)cc2N=C(N)C1
InChIInChI=1S/C26H30FN3O4/c1-3-10-30(11-5-12-31)25(32)20-13-19-7-6-18(15-23(19)29-24(28)16-20)17-8-9-21(22(27)14-17)26(33)34-4-2/h6-9,13-15,31H,3-5,10-12,16H2,1-2H3,(H2,28,29)
InChIKeyJBALWSFVUBNNJS-UHFFFAOYSA-N
MW467.54 g/mol
LogP4.07
Rot. Bonds9

About ethyl 4-[2-amino-4-[3-hydroxypropyl(propyl)carbamoyl]-3H-1-benzazepin-8-yl]-2-fluorobenzoate

ethyl 4-[2-amino-4-[3-hydroxypropyl(propyl)carbamoyl]-3H-1-benzazepin-8-yl]-2-fluorobenzoate (PubChem CID 51034177) has the molecular formula C26H30FN3O4 and a molecular weight of 467.54 g/mol. Its IUPAC name is ethyl 4-[2-amino-4-[3-hydroxypropyl(propyl)carbamoyl]-3H-1-benzazepin-8-yl]-2-fluorobenzoate.

Molecular Properties

Compound Nameethyl 4-[2-amino-4-[3-hydroxypropyl(propyl)carbamoyl]-3H-1-benzazepin-8-yl]-2-fluorobenzoate
PubChem CID51034177
Molecular FormulaC26H30FN3O4
Molecular Weight467.54 g/mol
Exact Mass467.22
IUPAC Nameethyl 4-[2-amino-4-[3-hydroxypropyl(propyl)carbamoyl]-3H-1-benzazepin-8-yl]-2-fluorobenzoate
SMILESCCCN(CCCO)C(=O)C1=Cc2ccc(-c3ccc(C(=O)OCC)c(F)c3)cc2N=C(N)C1
InChIInChI=1S/C26H30FN3O4/c1-3-10-30(11-5-12-31)25(32)20-13-19-7-6-18(15-23(19)29-24(28)16-20)17-8-9-21(22(27)14-17)26(33)34-4-2/h6-9,13-15,31H,3-5,10-12,16H2,1-2H3,(H2,28,29)
InChIKeyJBALWSFVUBNNJS-UHFFFAOYSA-N
XLogP4.07
TPSA105.22 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.54
LogP ≤ 54.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-[2-amino-4-[3-hydroxypropyl(propyl)carbamoyl]-3H-1-benzazepin-8-yl]-2-fluorobenzoate?
The IUPAC name of ethyl 4-[2-amino-4-[3-hydroxypropyl(propyl)carbamoyl]-3H-1-benzazepin-8-yl]-2-fluorobenzoate (CID 51034177) is ethyl 4-[2-amino-4-[3-hydroxypropyl(propyl)carbamoyl]-3H-1-benzazepin-8-yl]-2-fluorobenzoate.
What is the SMILES notation for ethyl 4-[2-amino-4-[3-hydroxypropyl(propyl)carbamoyl]-3H-1-benzazepin-8-yl]-2-fluorobenzoate?
The canonical SMILES for ethyl 4-[2-amino-4-[3-hydroxypropyl(propyl)carbamoyl]-3H-1-benzazepin-8-yl]-2-fluorobenzoate is CCCN(CCCO)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-[3-hydroxypropyl(propyl)carbamoyl]-3H-1-benzazepin-8-yl]-2-fluorobenzoate?
The InChIKey is JBALWSFVUBNNJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30FN3O4/c1-3-10-30(11-5-12-31)25(32)20-13-19-7-6-18(15-23(19)29-24(28)16-20)17-8-9-21(22(27)14-17)26(33)34-4-2/h6-9,13-15,31H,3-5,10-12,16H2,1-2H3,(H2,28,29).
What are the key properties of ethyl 4-[2-amino-4-[3-hydroxypropyl(propyl)carbamoyl]-3H-1-benzazepin-8-yl]-2-fluorobenzoate?
ethyl 4-[2-amino-4-[3-hydroxypropyl(propyl)carbamoyl]-3H-1-benzazepin-8-yl]-2-fluorobenzoate has a molecular weight of 467.54 g/mol, XLogP of 4.07, 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-[3-hydroxypropyl(propyl)carbamoyl]-3H-1-benzazepin-8-yl]-2-fluorobenzoate is sourced from PubChem (CID 51034177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).