(11E)-11-[3-(4-benzylpiperidin-1-yl)propylidene]-6H-benzo[c][1]benzoxepine-2-carboxylic acid

C30H31NO3 — CID 19880301

IUPAC(11E)-11-[3-(4-benzylpiperidin-1-yl)propylidene]-6H-benzo[c][1]benzoxepine-2-carboxylic acid
SMILESO=C(O)c1ccc2c(c1)/C(=C/CCN1CCC(Cc3ccccc3)CC1)c1ccccc1CO2
InChIInChI=1S/C30H31NO3/c32-30(33)24-12-13-29-28(20-24)27(26-10-5-4-9-25(26)21-34-29)11-6-16-31-17-14-23(15-18-31)19-22-7-2-1-3-8-22/h1-5,7-13,20,23H,6,14-19,21H2,(H,32,33)/b27-11+
InChIKeyRKZOAUUXPOOZSS-LUOAPIJWSA-N
MW453.58 g/mol
LogP6.05
Rot. Bonds6

About (11E)-11-[3-(4-benzylpiperidin-1-yl)propylidene]-6H-benzo[c][1]benzoxepine-2-carboxylic acid

(11E)-11-[3-(4-benzylpiperidin-1-yl)propylidene]-6H-benzo[c][1]benzoxepine-2-carboxylic acid (PubChem CID 19880301) has the molecular formula C30H31NO3 and a molecular weight of 453.58 g/mol. Its IUPAC name is (11E)-11-[3-(4-benzylpiperidin-1-yl)propylidene]-6H-benzo[c][1]benzoxepine-2-carboxylic acid.

Molecular Properties

Compound Name(11E)-11-[3-(4-benzylpiperidin-1-yl)propylidene]-6H-benzo[c][1]benzoxepine-2-carboxylic acid
PubChem CID19880301
Molecular FormulaC30H31NO3
Molecular Weight453.58 g/mol
Exact Mass453.23
IUPAC Name(11E)-11-[3-(4-benzylpiperidin-1-yl)propylidene]-6H-benzo[c][1]benzoxepine-2-carboxylic acid
SMILESO=C(O)c1ccc2c(c1)/C(=C/CCN1CCC(Cc3ccccc3)CC1)c1ccccc1CO2
InChIInChI=1S/C30H31NO3/c32-30(33)24-12-13-29-28(20-24)27(26-10-5-4-9-25(26)21-34-29)11-6-16-31-17-14-23(15-18-31)19-22-7-2-1-3-8-22/h1-5,7-13,20,23H,6,14-19,21H2,(H,32,33)/b27-11+
InChIKeyRKZOAUUXPOOZSS-LUOAPIJWSA-N
XLogP6.05
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500453.58
LogP ≤ 56.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-[(11E)-11-[2-(3-benzylpiperidin-1-yl)ethylidene]-6H-benzo[c][1]benzoxepin-2-yl]acetic acid
CID 71450058
3-[1-(3-benzo[d][1,3]benzodioxocin-5-ylidenepropyl)piperidin-4-yl]propanoic acid
CID 23301329
1-[3-(3-bromo-6H-benzo[c][1]benzoxepin-11-ylidene)propyl]piperidin-4-ol
CID 142776196
5-[1-(3-benzo[d][1,3]benzodioxocin-5-ylidenepropyl)piperidin-4-yl]pentanoic acid
CID 23301330
ethyl (11E)-11-[3-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]propylidene]-6H-benzo[c][1]benzoxepine-2-carboxylate
CID 56848200
(11Z)-11-[2-[4-[(E)-2-phenylethenyl]sulfonylpiperazin-1-yl]ethylidene]-6H-benzo[c][1]benzoxepine-2-carboxylic acid
CID 67833381
3-[1-[3-(6-fluoro-2-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaenylidene)propyl]piperidin-4-yl]propanoic acid
CID 54315756
(11E)-11-(2-pyrrolo[2,3-b]pyridin-1-ylethylidene)-6H-benzo[c][1]benzoxepine-2-carboxylic acid
CID 19088602
3-[1-[3-(10H-anthracen-9-ylidene)propyl]pyrrolidin-3-yl]propanoic acid
CID 23301332
11-[2-(4,7-dimethylbenzimidazol-1-yl)ethylidene]-6H-benzo[c][1]benzoxepine-2-carboxylic acid
CID 54079904
(4-benzylpiperidin-1-yl)-(4H-thieno[3,2-c]chromen-2-yl)methanone
CID 20877862
[(3E)-3-[2-(carboxymethyl)-6H-benzo[c][1]benzoxepin-11-ylidene]propyl]-dimethylazanium chloride
CID 171114827

Frequently Asked Questions

What is the IUPAC name of (11E)-11-[3-(4-benzylpiperidin-1-yl)propylidene]-6H-benzo[c][1]benzoxepine-2-carboxylic acid?
The IUPAC name of (11E)-11-[3-(4-benzylpiperidin-1-yl)propylidene]-6H-benzo[c][1]benzoxepine-2-carboxylic acid (CID 19880301) is (11E)-11-[3-(4-benzylpiperidin-1-yl)propylidene]-6H-benzo[c][1]benzoxepine-2-carboxylic acid.
What is the SMILES notation for (11E)-11-[3-(4-benzylpiperidin-1-yl)propylidene]-6H-benzo[c][1]benzoxepine-2-carboxylic acid?
The canonical SMILES for (11E)-11-[3-(4-benzylpiperidin-1-yl)propylidene]-6H-benzo[c][1]benzoxepine-2-carboxylic acid is O=C(O)c1ccc2c(c1)/C(=C/CCN1CCC(Cc3ccccc3)CC1)c1ccccc1CO2.
What is the InChIKey of (11E)-11-[3-(4-benzylpiperidin-1-yl)propylidene]-6H-benzo[c][1]benzoxepine-2-carboxylic acid?
The InChIKey is RKZOAUUXPOOZSS-LUOAPIJWSA-N. The full InChI is InChI=1S/C30H31NO3/c32-30(33)24-12-13-29-28(20-24)27(26-10-5-4-9-25(26)21-34-29)11-6-16-31-17-14-23(15-18-31)19-22-7-2-1-3-8-22/h1-5,7-13,20,23H,6,14-19,21H2,(H,32,33)/b27-11+.
What are the key properties of (11E)-11-[3-(4-benzylpiperidin-1-yl)propylidene]-6H-benzo[c][1]benzoxepine-2-carboxylic acid?
(11E)-11-[3-(4-benzylpiperidin-1-yl)propylidene]-6H-benzo[c][1]benzoxepine-2-carboxylic acid has a molecular weight of 453.58 g/mol, XLogP of 6.05, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (11E)-11-[3-(4-benzylpiperidin-1-yl)propylidene]-6H-benzo[c][1]benzoxepine-2-carboxylic acid is sourced from PubChem (CID 19880301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).