1-(1-cyclooctylpiperidin-4-yl)-2-methylidene-4-oxo-5H-1-benzazepine-8-carboxylic acid

C25H34N2O3 — CID 158714002

IUPAC1-(1-cyclooctylpiperidin-4-yl)-2-methylidene-4-oxo-5H-1-benzazepine-8-carboxylic acid
SMILESC=C1CC(=O)Cc2ccc(C(=O)O)cc2N1C1CCN(C2CCCCCCC2)CC1
InChIInChI=1S/C25H34N2O3/c1-18-15-23(28)16-19-9-10-20(25(29)30)17-24(19)27(18)22-11-13-26(14-12-22)21-7-5-3-2-4-6-8-21/h9-10,17,21-22H,1-8,11-16H2,(H,29,30)
InChIKeyMARYWKCFYKMBDW-UHFFFAOYSA-N
MW410.56 g/mol
LogP4.80
Rot. Bonds3

About 1-(1-cyclooctylpiperidin-4-yl)-2-methylidene-4-oxo-5H-1-benzazepine-8-carboxylic acid

1-(1-cyclooctylpiperidin-4-yl)-2-methylidene-4-oxo-5H-1-benzazepine-8-carboxylic acid (PubChem CID 158714002) has the molecular formula C25H34N2O3 and a molecular weight of 410.56 g/mol. Its IUPAC name is 1-(1-cyclooctylpiperidin-4-yl)-2-methylidene-4-oxo-5H-1-benzazepine-8-carboxylic acid.

Molecular Properties

Compound Name1-(1-cyclooctylpiperidin-4-yl)-2-methylidene-4-oxo-5H-1-benzazepine-8-carboxylic acid
PubChem CID158714002
Molecular FormulaC25H34N2O3
Molecular Weight410.56 g/mol
Exact Mass410.26
IUPAC Name1-(1-cyclooctylpiperidin-4-yl)-2-methylidene-4-oxo-5H-1-benzazepine-8-carboxylic acid
SMILESC=C1CC(=O)Cc2ccc(C(=O)O)cc2N1C1CCN(C2CCCCCCC2)CC1
InChIInChI=1S/C25H34N2O3/c1-18-15-23(28)16-19-9-10-20(25(29)30)17-24(19)27(18)22-11-13-26(14-12-22)21-7-5-3-2-4-6-8-21/h9-10,17,21-22H,1-8,11-16H2,(H,29,30)
InChIKeyMARYWKCFYKMBDW-UHFFFAOYSA-N
XLogP4.80
TPSA60.85 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.56
LogP ≤ 54.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-(1-cyclooctylpiperidin-4-yl)-2-methylidene-4-oxo-5H-1-benzazepine-8-carboxylic acid?
The IUPAC name of 1-(1-cyclooctylpiperidin-4-yl)-2-methylidene-4-oxo-5H-1-benzazepine-8-carboxylic acid (CID 158714002) is 1-(1-cyclooctylpiperidin-4-yl)-2-methylidene-4-oxo-5H-1-benzazepine-8-carboxylic acid.
What is the SMILES notation for 1-(1-cyclooctylpiperidin-4-yl)-2-methylidene-4-oxo-5H-1-benzazepine-8-carboxylic acid?
The canonical SMILES for 1-(1-cyclooctylpiperidin-4-yl)-2-methylidene-4-oxo-5H-1-benzazepine-8-carboxylic acid is C=C1CC(=O)Cc2ccc(C(=O)O)cc2N1C1CCN(C2CCCCCCC2)CC1.
What is the InChIKey of 1-(1-cyclooctylpiperidin-4-yl)-2-methylidene-4-oxo-5H-1-benzazepine-8-carboxylic acid?
The InChIKey is MARYWKCFYKMBDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H34N2O3/c1-18-15-23(28)16-19-9-10-20(25(29)30)17-24(19)27(18)22-11-13-26(14-12-22)21-7-5-3-2-4-6-8-21/h9-10,17,21-22H,1-8,11-16H2,(H,29,30).
What are the key properties of 1-(1-cyclooctylpiperidin-4-yl)-2-methylidene-4-oxo-5H-1-benzazepine-8-carboxylic acid?
1-(1-cyclooctylpiperidin-4-yl)-2-methylidene-4-oxo-5H-1-benzazepine-8-carboxylic acid has a molecular weight of 410.56 g/mol, XLogP of 4.80, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-cyclooctylpiperidin-4-yl)-2-methylidene-4-oxo-5H-1-benzazepine-8-carboxylic acid is sourced from PubChem (CID 158714002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).