11-(4-hydroxy-4-phenylpiperidin-1-yl)-6,11-dihydrobenzo[c][1]benzoxepine-2-carboxylic acid

C26H25NO4 — CID 22124534

IUPAC11-(4-hydroxy-4-phenylpiperidin-1-yl)-6,11-dihydrobenzo[c][1]benzoxepine-2-carboxylic acid
SMILESO=C(O)c1ccc2c(c1)C(N1CCC(O)(c3ccccc3)CC1)c1ccccc1CO2
InChIInChI=1S/C26H25NO4/c28-25(29)18-10-11-23-22(16-18)24(21-9-5-4-6-19(21)17-31-23)27-14-12-26(30,13-15-27)20-7-2-1-3-8-20/h1-11,16,24,30H,12-15,17H2,(H,28,29)
InChIKeyOKSKIZCLWFUXFH-UHFFFAOYSA-N
MW415.49 g/mol
LogP4.35
Rot. Bonds3

About 11-(4-hydroxy-4-phenylpiperidin-1-yl)-6,11-dihydrobenzo[c][1]benzoxepine-2-carboxylic acid

11-(4-hydroxy-4-phenylpiperidin-1-yl)-6,11-dihydrobenzo[c][1]benzoxepine-2-carboxylic acid (PubChem CID 22124534) has the molecular formula C26H25NO4 and a molecular weight of 415.49 g/mol. Its IUPAC name is 11-(4-hydroxy-4-phenylpiperidin-1-yl)-6,11-dihydrobenzo[c][1]benzoxepine-2-carboxylic acid.

Molecular Properties

Compound Name11-(4-hydroxy-4-phenylpiperidin-1-yl)-6,11-dihydrobenzo[c][1]benzoxepine-2-carboxylic acid
PubChem CID22124534
Molecular FormulaC26H25NO4
Molecular Weight415.49 g/mol
Exact Mass415.18
IUPAC Name11-(4-hydroxy-4-phenylpiperidin-1-yl)-6,11-dihydrobenzo[c][1]benzoxepine-2-carboxylic acid
SMILESO=C(O)c1ccc2c(c1)C(N1CCC(O)(c3ccccc3)CC1)c1ccccc1CO2
InChIInChI=1S/C26H25NO4/c28-25(29)18-10-11-23-22(16-18)24(21-9-5-4-6-19(21)17-31-23)27-14-12-26(30,13-15-27)20-7-2-1-3-8-20/h1-11,16,24,30H,12-15,17H2,(H,28,29)
InChIKeyOKSKIZCLWFUXFH-UHFFFAOYSA-N
XLogP4.35
TPSA70.00 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.49
LogP ≤ 54.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

11-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethylsulfanyl]-6,11-dihydrobenzo[c][1]benzoxepine-2-carboxylic acid
CID 9980189
11-[2-(4-Phenyl-piperidin-1-yl)-ethylsulfanyl]-6,11-dihydro-dibenzo[b,e]oxepine-2-carboxylic acid
CID 10049865
11-[2-(4-Benzyl-piperazin-1-yl)-ethylsulfanyl]-6,11-dihydro-dibenzo[b,e]oxepine-2-carboxylic acid
CID 10344845
3'-((2-Cyclopentyl-1-oxoisoindolin-5-yloxy)methyl)-6-methoxybiphenyl-3-carboxylic acid
CID 66799669
3-Hydroxy-4-morpholin-4-ylmethyl-benzo[c]chromen-6-one
CID 5392010
(E)-but-2-enedioic acid;(11Z)-11-(3-pyrrolidin-1-ylpropylidene)-6H-benzo[c][1]benzoxepine-2-carboxylic acid
CID 44305860
(E)-but-2-enedioic acid;(11Z)-11-[3-(diethylamino)propylidene]-6H-benzo[c][1]benzoxepine-2-carboxylic acid
CID 44306102
(3R,4R)-3-(4-(benzyloxy)phenyl)-1-oxo-2-propyl-1,2,3,4-tetrahydroisoquinoline-4-carboxylic acid
CID 44591627
(3R,4R)-3-(4-(3,5-dimethylphenoxy)phenyl)-1-oxo-2-propyl-1,2,3,4-tetrahydroisoquinoline-4-carboxylic acid
CID 44591628
4-[[Cyclohexyl(methyl)amino]methyl]-3-hydroxybenzo[c]chromen-6-one
CID 5389209
Dibenz(b,e)oxepin-2-carboxylic acid, 6,11-dihydro-11-((2-((phenylsulfonyl)amino)ethyl)amino)-
CID 3078929
4-[[4-Carboxybutyl-[2-[2-[[4-[4-[(4-methoxyphenyl)methoxy]phenyl]phenyl]methoxy]phenyl]ethyl]amino]methyl]benzoic acid;hydrochloride
CID 72714918

Frequently Asked Questions

What is the IUPAC name of 11-(4-hydroxy-4-phenylpiperidin-1-yl)-6,11-dihydrobenzo[c][1]benzoxepine-2-carboxylic acid?
The IUPAC name of 11-(4-hydroxy-4-phenylpiperidin-1-yl)-6,11-dihydrobenzo[c][1]benzoxepine-2-carboxylic acid (CID 22124534) is 11-(4-hydroxy-4-phenylpiperidin-1-yl)-6,11-dihydrobenzo[c][1]benzoxepine-2-carboxylic acid.
What is the SMILES notation for 11-(4-hydroxy-4-phenylpiperidin-1-yl)-6,11-dihydrobenzo[c][1]benzoxepine-2-carboxylic acid?
The canonical SMILES for 11-(4-hydroxy-4-phenylpiperidin-1-yl)-6,11-dihydrobenzo[c][1]benzoxepine-2-carboxylic acid is O=C(O)c1ccc2c(c1)C(N1CCC(O)(c3ccccc3)CC1)c1ccccc1CO2.
What is the InChIKey of 11-(4-hydroxy-4-phenylpiperidin-1-yl)-6,11-dihydrobenzo[c][1]benzoxepine-2-carboxylic acid?
The InChIKey is OKSKIZCLWFUXFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25NO4/c28-25(29)18-10-11-23-22(16-18)24(21-9-5-4-6-19(21)17-31-23)27-14-12-26(30,13-15-27)20-7-2-1-3-8-20/h1-11,16,24,30H,12-15,17H2,(H,28,29).
What are the key properties of 11-(4-hydroxy-4-phenylpiperidin-1-yl)-6,11-dihydrobenzo[c][1]benzoxepine-2-carboxylic acid?
11-(4-hydroxy-4-phenylpiperidin-1-yl)-6,11-dihydrobenzo[c][1]benzoxepine-2-carboxylic acid has a molecular weight of 415.49 g/mol, XLogP of 4.35, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 11-(4-hydroxy-4-phenylpiperidin-1-yl)-6,11-dihydrobenzo[c][1]benzoxepine-2-carboxylic acid is sourced from PubChem (CID 22124534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).