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

C26H30FN3O3 — CID 51034520

IUPACethyl 4-[2-amino-4-(dipropylcarbamoyl)-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/C26H30FN3O3/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/h7-10,13-15H,4-6,11-12,16H2,1-3H3,(H2,28,29)
InChIKeyXCQBDXSPPRRLHB-UHFFFAOYSA-N
MW451.54 g/mol
LogP5.09
Rot. Bonds8

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

ethyl 4-[2-amino-4-(dipropylcarbamoyl)-3H-1-benzazepin-8-yl]-2-fluorobenzoate (PubChem CID 51034520) has the molecular formula C26H30FN3O3 and a molecular weight of 451.54 g/mol. Its IUPAC name is ethyl 4-[2-amino-4-(dipropylcarbamoyl)-3H-1-benzazepin-8-yl]-2-fluorobenzoate.

Molecular Properties

Compound Nameethyl 4-[2-amino-4-(dipropylcarbamoyl)-3H-1-benzazepin-8-yl]-2-fluorobenzoate
PubChem CID51034520
Molecular FormulaC26H30FN3O3
Molecular Weight451.54 g/mol
Exact Mass451.23
IUPAC Nameethyl 4-[2-amino-4-(dipropylcarbamoyl)-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/C26H30FN3O3/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/h7-10,13-15H,4-6,11-12,16H2,1-3H3,(H2,28,29)
InChIKeyXCQBDXSPPRRLHB-UHFFFAOYSA-N
XLogP5.09
TPSA84.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500451.54
LogP ≤ 55.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(3-fluorophenyl)methyl 9-oxo-2,3-dihydro-1H-pyrrolo[2,1-b]quinazoline-6-carboxylate
CID 2549282
2-amino-8-N-[3-[2-(2-aminoethoxy)ethoxymethyl]phenyl]-4-N,4-N-dipropyl-3H-1-benzazepine-4,8-dicarboxamide
CID 122510254
Ethyl 2-{12-oxo-6H,7H,8H,9H,10H,12H-azepino[2,1-B]quinazoline-3-amido}benzoate
CID 5307902
US10370338, Example 11
CID 132167500
[2-(4-fluorophenyl)-2-oxoethyl] 12-oxo-7,8,9,10-tetrahydro-6H-azepino[2,1-b]quinazoline-3-carboxylate
CID 2644740
[2-[1-(4-fluorophenyl)ethylamino]-2-oxoethyl] 12-oxo-7,8,9,10-tetrahydro-6H-azepino[2,1-b]quinazoline-3-carboxylate
CID 4799783
ethyl 12-oxo-7,8,9,10-tetrahydro-6H-azepino[2,1-b]quinazoline-3-carboxylate;hydrochloride
CID 13911956
2-fluoroethyl 2-(4-((1E,4E)-2-amino-4-((3-hydroxypropyl)(propyl)carbamoyl)-3H-benzo[b]azepin-8-yl)phenyl)acetate
CID 50943785
ethyl 4-[2-amino-4-[3-hydroxypropyl(propyl)carbamoyl]-3H-1-benzazepin-8-yl]-2-fluorobenzoate
CID 51034177
ethyl 4-((1E,4E)-2-amino-4-((3-fluoropropyl)(propyl)carbamoyl)-3H-benzo[b]azepin-8-yl)benzoate
CID 51034408
Ethyl 4-[2-(ethylamino)-1-(5-fluoro-2-piperidin-1-ylphenyl)-2-oxoethyl]benzoate
CID 53818675
8-(4-acetyl-3-fluorophenyl)-2-amino-N,N-dipropyl-3H-1-benzazepine-4-carboxamide
CID 58267254

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[2-amino-4-(dipropylcarbamoyl)-3H-1-benzazepin-8-yl]-2-fluorobenzoate?
The IUPAC name of ethyl 4-[2-amino-4-(dipropylcarbamoyl)-3H-1-benzazepin-8-yl]-2-fluorobenzoate (CID 51034520) is ethyl 4-[2-amino-4-(dipropylcarbamoyl)-3H-1-benzazepin-8-yl]-2-fluorobenzoate.
What is the SMILES notation for ethyl 4-[2-amino-4-(dipropylcarbamoyl)-3H-1-benzazepin-8-yl]-2-fluorobenzoate?
The canonical SMILES for ethyl 4-[2-amino-4-(dipropylcarbamoyl)-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-(dipropylcarbamoyl)-3H-1-benzazepin-8-yl]-2-fluorobenzoate?
The InChIKey is XCQBDXSPPRRLHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30FN3O3/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/h7-10,13-15H,4-6,11-12,16H2,1-3H3,(H2,28,29).
What are the key properties of ethyl 4-[2-amino-4-(dipropylcarbamoyl)-3H-1-benzazepin-8-yl]-2-fluorobenzoate?
ethyl 4-[2-amino-4-(dipropylcarbamoyl)-3H-1-benzazepin-8-yl]-2-fluorobenzoate has a molecular weight of 451.54 g/mol, XLogP of 5.09, 8 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-(dipropylcarbamoyl)-3H-1-benzazepin-8-yl]-2-fluorobenzoate is sourced from PubChem (CID 51034520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).