(E)-2-fluoro-3-(1-propan-2-yl-2,3,4,5-tetrahydro-1-benzazepin-7-yl)but-2-enoic acid

C17H22FNO2 — CID 18466682

IUPAC(E)-2-fluoro-3-(1-propan-2-yl-2,3,4,5-tetrahydro-1-benzazepin-7-yl)but-2-enoic acid
SMILESC/C(=C(\F)C(=O)O)c1ccc2c(c1)CCCCN2C(C)C
InChIInChI=1S/C17H22FNO2/c1-11(2)19-9-5-4-6-14-10-13(7-8-15(14)19)12(3)16(18)17(20)21/h7-8,10-11H,4-6,9H2,1-3H3,(H,20,21)/b16-12+
InChIKeyUBPNKCFXYVXNET-FOWTUZBSSA-N
MW291.37 g/mol
LogP4.02
Rot. Bonds3

About (E)-2-fluoro-3-(1-propan-2-yl-2,3,4,5-tetrahydro-1-benzazepin-7-yl)but-2-enoic acid

(E)-2-fluoro-3-(1-propan-2-yl-2,3,4,5-tetrahydro-1-benzazepin-7-yl)but-2-enoic acid (PubChem CID 18466682) has the molecular formula C17H22FNO2 and a molecular weight of 291.37 g/mol. Its IUPAC name is (E)-2-fluoro-3-(1-propan-2-yl-2,3,4,5-tetrahydro-1-benzazepin-7-yl)but-2-enoic acid.

Molecular Properties

Compound Name(E)-2-fluoro-3-(1-propan-2-yl-2,3,4,5-tetrahydro-1-benzazepin-7-yl)but-2-enoic acid
PubChem CID18466682
Molecular FormulaC17H22FNO2
Molecular Weight291.37 g/mol
Exact Mass291.16
IUPAC Name(E)-2-fluoro-3-(1-propan-2-yl-2,3,4,5-tetrahydro-1-benzazepin-7-yl)but-2-enoic acid
SMILESC/C(=C(\F)C(=O)O)c1ccc2c(c1)CCCCN2C(C)C
InChIInChI=1S/C17H22FNO2/c1-11(2)19-9-5-4-6-14-10-13(7-8-15(14)19)12(3)16(18)17(20)21/h7-8,10-11H,4-6,9H2,1-3H3,(H,20,21)/b16-12+
InChIKeyUBPNKCFXYVXNET-FOWTUZBSSA-N
XLogP4.02
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.37
LogP ≤ 54.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (E)-2-fluoro-3-(1-propan-2-yl-2,3,4,5-tetrahydro-1-benzazepin-7-yl)but-2-enoic acid?
The IUPAC name of (E)-2-fluoro-3-(1-propan-2-yl-2,3,4,5-tetrahydro-1-benzazepin-7-yl)but-2-enoic acid (CID 18466682) is (E)-2-fluoro-3-(1-propan-2-yl-2,3,4,5-tetrahydro-1-benzazepin-7-yl)but-2-enoic acid.
What is the SMILES notation for (E)-2-fluoro-3-(1-propan-2-yl-2,3,4,5-tetrahydro-1-benzazepin-7-yl)but-2-enoic acid?
The canonical SMILES for (E)-2-fluoro-3-(1-propan-2-yl-2,3,4,5-tetrahydro-1-benzazepin-7-yl)but-2-enoic acid is C/C(=C(\F)C(=O)O)c1ccc2c(c1)CCCCN2C(C)C.
What is the InChIKey of (E)-2-fluoro-3-(1-propan-2-yl-2,3,4,5-tetrahydro-1-benzazepin-7-yl)but-2-enoic acid?
The InChIKey is UBPNKCFXYVXNET-FOWTUZBSSA-N. The full InChI is InChI=1S/C17H22FNO2/c1-11(2)19-9-5-4-6-14-10-13(7-8-15(14)19)12(3)16(18)17(20)21/h7-8,10-11H,4-6,9H2,1-3H3,(H,20,21)/b16-12+.
What are the key properties of (E)-2-fluoro-3-(1-propan-2-yl-2,3,4,5-tetrahydro-1-benzazepin-7-yl)but-2-enoic acid?
(E)-2-fluoro-3-(1-propan-2-yl-2,3,4,5-tetrahydro-1-benzazepin-7-yl)but-2-enoic acid has a molecular weight of 291.37 g/mol, XLogP of 4.02, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-fluoro-3-(1-propan-2-yl-2,3,4,5-tetrahydro-1-benzazepin-7-yl)but-2-enoic acid is sourced from PubChem (CID 18466682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).