ethyl 2-fluoro-3-(1-propan-2-yl-2,3,4,5-tetrahydro-1-benzazepin-7-yl)but-2-enoate

C19H26FNO2 — CID 54325239

IUPACethyl 2-fluoro-3-(1-propan-2-yl-2,3,4,5-tetrahydro-1-benzazepin-7-yl)but-2-enoate
SMILESCCOC(=O)C(F)=C(C)c1ccc2c(c1)CCCCN2C(C)C
InChIInChI=1S/C19H26FNO2/c1-5-23-19(22)18(20)14(4)15-9-10-17-16(12-15)8-6-7-11-21(17)13(2)3/h9-10,12-13H,5-8,11H2,1-4H3
InChIKeySULGVEMOFRELCH-UHFFFAOYSA-N
MW319.42 g/mol
LogP4.50
Rot. Bonds4

About ethyl 2-fluoro-3-(1-propan-2-yl-2,3,4,5-tetrahydro-1-benzazepin-7-yl)but-2-enoate

ethyl 2-fluoro-3-(1-propan-2-yl-2,3,4,5-tetrahydro-1-benzazepin-7-yl)but-2-enoate (PubChem CID 54325239) has the molecular formula C19H26FNO2 and a molecular weight of 319.42 g/mol. Its IUPAC name is ethyl 2-fluoro-3-(1-propan-2-yl-2,3,4,5-tetrahydro-1-benzazepin-7-yl)but-2-enoate.

Molecular Properties

Compound Nameethyl 2-fluoro-3-(1-propan-2-yl-2,3,4,5-tetrahydro-1-benzazepin-7-yl)but-2-enoate
PubChem CID54325239
Molecular FormulaC19H26FNO2
Molecular Weight319.42 g/mol
Exact Mass319.19
IUPAC Nameethyl 2-fluoro-3-(1-propan-2-yl-2,3,4,5-tetrahydro-1-benzazepin-7-yl)but-2-enoate
SMILESCCOC(=O)C(F)=C(C)c1ccc2c(c1)CCCCN2C(C)C
InChIInChI=1S/C19H26FNO2/c1-5-23-19(22)18(20)14(4)15-9-10-17-16(12-15)8-6-7-11-21(17)13(2)3/h9-10,12-13H,5-8,11H2,1-4H3
InChIKeySULGVEMOFRELCH-UHFFFAOYSA-N
XLogP4.50
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.42
LogP ≤ 54.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze ethyl 2-fluoro-3-(1-propan-2-yl-2,3,4,5-tetrahydro-1-benzazepin-7-yl)but-2-enoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

ethyl (E)-2-fluoro-3-(3-methyl-1-propan-2-yl-3,4-dihydro-2H-quinolin-6-yl)but-2-enoate
CID 22091346
ethyl (E)-3-(8-chloro-1-propan-2-yl-3,4-dihydro-2H-quinolin-6-yl)-2-fluorobut-2-enoate
CID 22091370
ethyl (2E,4E,6E)-7-(1-propan-2-yl-3,4-dihydro-2H-quinolin-6-yl)octa-2,4,6-trienoate
CID 15458564
ethyl (Z)-3-(1-propan-2-yl-3,4-dihydro-2H-quinolin-6-yl)pent-2-enoate
CID 22091360
(2E,4E,6E)-6-fluoro-3-methyl-7-(1-propan-2-yl-2,3,4,5-tetrahydro-1-benzazepin-7-yl)octa-2,4,6-trienoic acid
CID 18466671
methyl (2E,4E,6E)-6-fluoro-3-methyl-7-(1-propan-2-yl-2,3,4,5-tetrahydro-1-benzazepin-7-yl)octa-2,4,6-trienoate
CID 22091391
2-amino-3-(1-propan-2-yl-3,4-dihydro-2H-quinolin-6-yl)propanoic acid
CID 170880165
methyl (2E,4E,6E)-6-fluoro-3-methyl-7-(1-propan-2-yl-3,4-dihydro-2H-quinolin-6-yl)nona-2,4,6-trienoate
CID 10595426
5-(1-propan-2-yl-3,4-dihydro-2H-quinolin-6-yl)hexa-2,4-dienal
CID 54148633
ethyl 5-(1-propan-2-yl-3,4-dihydro-2H-quinolin-6-yl)-2H-triazole-4-carboxylate
CID 169400109
2-amino-3-(1-propan-2-yl-2,3-dihydroindol-5-yl)propanoic acid
CID 170880224
ethyl 2-(6-methyl-3,4-dihydro-2H-quinolin-1-yl)butanoate
CID 64661866

Frequently Asked Questions

What is the IUPAC name of ethyl 2-fluoro-3-(1-propan-2-yl-2,3,4,5-tetrahydro-1-benzazepin-7-yl)but-2-enoate?
The IUPAC name of ethyl 2-fluoro-3-(1-propan-2-yl-2,3,4,5-tetrahydro-1-benzazepin-7-yl)but-2-enoate (CID 54325239) is ethyl 2-fluoro-3-(1-propan-2-yl-2,3,4,5-tetrahydro-1-benzazepin-7-yl)but-2-enoate.
What is the SMILES notation for ethyl 2-fluoro-3-(1-propan-2-yl-2,3,4,5-tetrahydro-1-benzazepin-7-yl)but-2-enoate?
The canonical SMILES for ethyl 2-fluoro-3-(1-propan-2-yl-2,3,4,5-tetrahydro-1-benzazepin-7-yl)but-2-enoate is CCOC(=O)C(F)=C(C)c1ccc2c(c1)CCCCN2C(C)C.
What is the InChIKey of ethyl 2-fluoro-3-(1-propan-2-yl-2,3,4,5-tetrahydro-1-benzazepin-7-yl)but-2-enoate?
The InChIKey is SULGVEMOFRELCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26FNO2/c1-5-23-19(22)18(20)14(4)15-9-10-17-16(12-15)8-6-7-11-21(17)13(2)3/h9-10,12-13H,5-8,11H2,1-4H3.
What are the key properties of ethyl 2-fluoro-3-(1-propan-2-yl-2,3,4,5-tetrahydro-1-benzazepin-7-yl)but-2-enoate?
ethyl 2-fluoro-3-(1-propan-2-yl-2,3,4,5-tetrahydro-1-benzazepin-7-yl)but-2-enoate has a molecular weight of 319.42 g/mol, XLogP of 4.50, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-fluoro-3-(1-propan-2-yl-2,3,4,5-tetrahydro-1-benzazepin-7-yl)but-2-enoate is sourced from PubChem (CID 54325239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).