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

C26H32FN3O4 — CID 129058396

IUPACethyl 4-[2-amino-4-[3-hydroxypropyl(propyl)carbamoyl]-2,3-dihydro-1H-1-benzazepin-8-yl]-2-fluorobenzoate
SMILESCCCN(CCCO)C(=O)C1=Cc2ccc(-c3ccc(C(=O)OCC)c(F)c3)cc2NC(N)C1
InChIInChI=1S/C26H32FN3O4/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/h6-9,13-15,24,29,31H,3-5,10-12,16,28H2,1-2H3
InChIKeyWXSCYSZJCGCARC-UHFFFAOYSA-N
MW469.56 g/mol
LogP3.77
Rot. Bonds9

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

ethyl 4-[2-amino-4-[3-hydroxypropyl(propyl)carbamoyl]-2,3-dihydro-1H-1-benzazepin-8-yl]-2-fluorobenzoate (PubChem CID 129058396) has the molecular formula C26H32FN3O4 and a molecular weight of 469.56 g/mol. Its IUPAC name is ethyl 4-[2-amino-4-[3-hydroxypropyl(propyl)carbamoyl]-2,3-dihydro-1H-1-benzazepin-8-yl]-2-fluorobenzoate.

Molecular Properties

Compound Nameethyl 4-[2-amino-4-[3-hydroxypropyl(propyl)carbamoyl]-2,3-dihydro-1H-1-benzazepin-8-yl]-2-fluorobenzoate
PubChem CID129058396
Molecular FormulaC26H32FN3O4
Molecular Weight469.56 g/mol
Exact Mass469.24
IUPAC Nameethyl 4-[2-amino-4-[3-hydroxypropyl(propyl)carbamoyl]-2,3-dihydro-1H-1-benzazepin-8-yl]-2-fluorobenzoate
SMILESCCCN(CCCO)C(=O)C1=Cc2ccc(-c3ccc(C(=O)OCC)c(F)c3)cc2NC(N)C1
InChIInChI=1S/C26H32FN3O4/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/h6-9,13-15,24,29,31H,3-5,10-12,16,28H2,1-2H3
InChIKeyWXSCYSZJCGCARC-UHFFFAOYSA-N
XLogP3.77
TPSA104.89 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.56
LogP ≤ 53.77
H-Bond Donors ≤ 53
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]-2,3-dihydro-1H-1-benzazepin-8-yl]-2-fluorobenzoate?
The IUPAC name of ethyl 4-[2-amino-4-[3-hydroxypropyl(propyl)carbamoyl]-2,3-dihydro-1H-1-benzazepin-8-yl]-2-fluorobenzoate (CID 129058396) is ethyl 4-[2-amino-4-[3-hydroxypropyl(propyl)carbamoyl]-2,3-dihydro-1H-1-benzazepin-8-yl]-2-fluorobenzoate.
What is the SMILES notation for ethyl 4-[2-amino-4-[3-hydroxypropyl(propyl)carbamoyl]-2,3-dihydro-1H-1-benzazepin-8-yl]-2-fluorobenzoate?
The canonical SMILES for ethyl 4-[2-amino-4-[3-hydroxypropyl(propyl)carbamoyl]-2,3-dihydro-1H-1-benzazepin-8-yl]-2-fluorobenzoate is CCCN(CCCO)C(=O)C1=Cc2ccc(-c3ccc(C(=O)OCC)c(F)c3)cc2NC(N)C1.
What is the InChIKey of ethyl 4-[2-amino-4-[3-hydroxypropyl(propyl)carbamoyl]-2,3-dihydro-1H-1-benzazepin-8-yl]-2-fluorobenzoate?
The InChIKey is WXSCYSZJCGCARC-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H32FN3O4/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/h6-9,13-15,24,29,31H,3-5,10-12,16,28H2,1-2H3.
What are the key properties of ethyl 4-[2-amino-4-[3-hydroxypropyl(propyl)carbamoyl]-2,3-dihydro-1H-1-benzazepin-8-yl]-2-fluorobenzoate?
ethyl 4-[2-amino-4-[3-hydroxypropyl(propyl)carbamoyl]-2,3-dihydro-1H-1-benzazepin-8-yl]-2-fluorobenzoate has a molecular weight of 469.56 g/mol, XLogP of 3.77, 9 rotatable bonds, 3 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]-2,3-dihydro-1H-1-benzazepin-8-yl]-2-fluorobenzoate is sourced from PubChem (CID 129058396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).