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

C26H30FN3O3 — CID 51034408

IUPACethyl 4-[2-amino-4-[3-fluoropropyl(propyl)carbamoyl]-3H-1-benzazepin-8-yl]benzoate
SMILESCCCN(CCCF)C(=O)C1=Cc2ccc(-c3ccc(C(=O)OCC)cc3)cc2N=C(N)C1
InChIInChI=1S/C26H30FN3O3/c1-3-13-30(14-5-12-27)25(31)22-15-21-11-10-20(16-23(21)29-24(28)17-22)18-6-8-19(9-7-18)26(32)33-4-2/h6-11,15-16H,3-5,12-14,17H2,1-2H3,(H2,28,29)
InChIKeyCIRWHZLMNNPXOU-UHFFFAOYSA-N
MW451.54 g/mol
LogP4.90
Rot. Bonds9

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

ethyl 4-[2-amino-4-[3-fluoropropyl(propyl)carbamoyl]-3H-1-benzazepin-8-yl]benzoate (PubChem CID 51034408) has the molecular formula C26H30FN3O3 and a molecular weight of 451.54 g/mol. Its IUPAC name is ethyl 4-[2-amino-4-[3-fluoropropyl(propyl)carbamoyl]-3H-1-benzazepin-8-yl]benzoate.

Molecular Properties

Compound Nameethyl 4-[2-amino-4-[3-fluoropropyl(propyl)carbamoyl]-3H-1-benzazepin-8-yl]benzoate
PubChem CID51034408
Molecular FormulaC26H30FN3O3
Molecular Weight451.54 g/mol
Exact Mass451.23
IUPAC Nameethyl 4-[2-amino-4-[3-fluoropropyl(propyl)carbamoyl]-3H-1-benzazepin-8-yl]benzoate
SMILESCCCN(CCCF)C(=O)C1=Cc2ccc(-c3ccc(C(=O)OCC)cc3)cc2N=C(N)C1
InChIInChI=1S/C26H30FN3O3/c1-3-13-30(14-5-12-27)25(31)22-15-21-11-10-20(16-23(21)29-24(28)17-22)18-6-8-19(9-7-18)26(32)33-4-2/h6-11,15-16H,3-5,12-14,17H2,1-2H3,(H2,28,29)
InChIKeyCIRWHZLMNNPXOU-UHFFFAOYSA-N
XLogP4.90
TPSA84.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.54
LogP ≤ 54.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-[2-amino-4-[3-fluoropropyl(propyl)carbamoyl]-3H-1-benzazepin-8-yl]benzoate?
The IUPAC name of ethyl 4-[2-amino-4-[3-fluoropropyl(propyl)carbamoyl]-3H-1-benzazepin-8-yl]benzoate (CID 51034408) is ethyl 4-[2-amino-4-[3-fluoropropyl(propyl)carbamoyl]-3H-1-benzazepin-8-yl]benzoate.
What is the SMILES notation for ethyl 4-[2-amino-4-[3-fluoropropyl(propyl)carbamoyl]-3H-1-benzazepin-8-yl]benzoate?
The canonical SMILES for ethyl 4-[2-amino-4-[3-fluoropropyl(propyl)carbamoyl]-3H-1-benzazepin-8-yl]benzoate is CCCN(CCCF)C(=O)C1=Cc2ccc(-c3ccc(C(=O)OCC)cc3)cc2N=C(N)C1.
What is the InChIKey of ethyl 4-[2-amino-4-[3-fluoropropyl(propyl)carbamoyl]-3H-1-benzazepin-8-yl]benzoate?
The InChIKey is CIRWHZLMNNPXOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30FN3O3/c1-3-13-30(14-5-12-27)25(31)22-15-21-11-10-20(16-23(21)29-24(28)17-22)18-6-8-19(9-7-18)26(32)33-4-2/h6-11,15-16H,3-5,12-14,17H2,1-2H3,(H2,28,29).
What are the key properties of ethyl 4-[2-amino-4-[3-fluoropropyl(propyl)carbamoyl]-3H-1-benzazepin-8-yl]benzoate?
ethyl 4-[2-amino-4-[3-fluoropropyl(propyl)carbamoyl]-3H-1-benzazepin-8-yl]benzoate has a molecular weight of 451.54 g/mol, XLogP of 4.90, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[2-amino-4-[3-fluoropropyl(propyl)carbamoyl]-3H-1-benzazepin-8-yl]benzoate is sourced from PubChem (CID 51034408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).