3-[2-(1,3,4,5-tetrahydro-2-benzazepin-2-yl)quinolin-4-yl]prop-2-enoic acid

C22H20N2O2 — CID 71255278

IUPAC3-[2-(1,3,4,5-tetrahydro-2-benzazepin-2-yl)quinolin-4-yl]prop-2-enoic acid
SMILESO=C(O)C=Cc1cc(N2CCCc3ccccc3C2)nc2ccccc12
InChIInChI=1S/C22H20N2O2/c25-22(26)12-11-17-14-21(23-20-10-4-3-9-19(17)20)24-13-5-8-16-6-1-2-7-18(16)15-24/h1-4,6-7,9-12,14H,5,8,13,15H2,(H,25,26)
InChIKeyXEWYVYWEYNIEKX-UHFFFAOYSA-N
MW344.41 g/mol
LogP4.29
Rot. Bonds3

About 3-[2-(1,3,4,5-tetrahydro-2-benzazepin-2-yl)quinolin-4-yl]prop-2-enoic acid

3-[2-(1,3,4,5-tetrahydro-2-benzazepin-2-yl)quinolin-4-yl]prop-2-enoic acid (PubChem CID 71255278) has the molecular formula C22H20N2O2 and a molecular weight of 344.41 g/mol. Its IUPAC name is 3-[2-(1,3,4,5-tetrahydro-2-benzazepin-2-yl)quinolin-4-yl]prop-2-enoic acid.

Molecular Properties

Compound Name3-[2-(1,3,4,5-tetrahydro-2-benzazepin-2-yl)quinolin-4-yl]prop-2-enoic acid
PubChem CID71255278
Molecular FormulaC22H20N2O2
Molecular Weight344.41 g/mol
Exact Mass344.15
IUPAC Name3-[2-(1,3,4,5-tetrahydro-2-benzazepin-2-yl)quinolin-4-yl]prop-2-enoic acid
SMILESO=C(O)C=Cc1cc(N2CCCc3ccccc3C2)nc2ccccc12
InChIInChI=1S/C22H20N2O2/c25-22(26)12-11-17-14-21(23-20-10-4-3-9-19(17)20)24-13-5-8-16-6-1-2-7-18(16)15-24/h1-4,6-7,9-12,14H,5,8,13,15H2,(H,25,26)
InChIKeyXEWYVYWEYNIEKX-UHFFFAOYSA-N
XLogP4.29
TPSA53.43 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.41
LogP ≤ 54.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[2-(1,3,4,5-tetrahydro-2-benzazepin-2-yl)quinolin-4-yl]prop-2-enoic acid?
The IUPAC name of 3-[2-(1,3,4,5-tetrahydro-2-benzazepin-2-yl)quinolin-4-yl]prop-2-enoic acid (CID 71255278) is 3-[2-(1,3,4,5-tetrahydro-2-benzazepin-2-yl)quinolin-4-yl]prop-2-enoic acid.
What is the SMILES notation for 3-[2-(1,3,4,5-tetrahydro-2-benzazepin-2-yl)quinolin-4-yl]prop-2-enoic acid?
The canonical SMILES for 3-[2-(1,3,4,5-tetrahydro-2-benzazepin-2-yl)quinolin-4-yl]prop-2-enoic acid is O=C(O)C=Cc1cc(N2CCCc3ccccc3C2)nc2ccccc12.
What is the InChIKey of 3-[2-(1,3,4,5-tetrahydro-2-benzazepin-2-yl)quinolin-4-yl]prop-2-enoic acid?
The InChIKey is XEWYVYWEYNIEKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20N2O2/c25-22(26)12-11-17-14-21(23-20-10-4-3-9-19(17)20)24-13-5-8-16-6-1-2-7-18(16)15-24/h1-4,6-7,9-12,14H,5,8,13,15H2,(H,25,26).
What are the key properties of 3-[2-(1,3,4,5-tetrahydro-2-benzazepin-2-yl)quinolin-4-yl]prop-2-enoic acid?
3-[2-(1,3,4,5-tetrahydro-2-benzazepin-2-yl)quinolin-4-yl]prop-2-enoic acid has a molecular weight of 344.41 g/mol, XLogP of 4.29, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(1,3,4,5-tetrahydro-2-benzazepin-2-yl)quinolin-4-yl]prop-2-enoic acid is sourced from PubChem (CID 71255278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).