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

C28H30N2O3S — CID 10344845

IUPAC11-[2-(4-benzylpiperazin-1-yl)ethylsulfanyl]-6,11-dihydrobenzo[c][1]benzoxepine-2-carboxylic acid
SMILESO=C(O)c1ccc2c(c1)C(SCCN1CCN(Cc3ccccc3)CC1)c1ccccc1CO2
InChIInChI=1S/C28H30N2O3S/c31-28(32)22-10-11-26-25(18-22)27(24-9-5-4-8-23(24)20-33-26)34-17-16-29-12-14-30(15-13-29)19-21-6-2-1-3-7-21/h1-11,18,27H,12-17,19-20H2,(H,31,32)
InChIKeyAAGQTOSVLSYVDV-UHFFFAOYSA-N
MW474.63 g/mol
LogP4.92
Rot. Bonds7

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

11-[2-(4-benzylpiperazin-1-yl)ethylsulfanyl]-6,11-dihydrobenzo[c][1]benzoxepine-2-carboxylic acid (PubChem CID 10344845) has the molecular formula C28H30N2O3S and a molecular weight of 474.63 g/mol. Its IUPAC name is 11-[2-(4-benzylpiperazin-1-yl)ethylsulfanyl]-6,11-dihydrobenzo[c][1]benzoxepine-2-carboxylic acid.

Molecular Properties

Compound Name11-[2-(4-benzylpiperazin-1-yl)ethylsulfanyl]-6,11-dihydrobenzo[c][1]benzoxepine-2-carboxylic acid
PubChem CID10344845
Molecular FormulaC28H30N2O3S
Molecular Weight474.63 g/mol
Exact Mass474.20
IUPAC Name11-[2-(4-benzylpiperazin-1-yl)ethylsulfanyl]-6,11-dihydrobenzo[c][1]benzoxepine-2-carboxylic acid
SMILESO=C(O)c1ccc2c(c1)C(SCCN1CCN(Cc3ccccc3)CC1)c1ccccc1CO2
InChIInChI=1S/C28H30N2O3S/c31-28(32)22-10-11-26-25(18-22)27(24-9-5-4-8-23(24)20-33-26)34-17-16-29-12-14-30(15-13-29)19-21-6-2-1-3-7-21/h1-11,18,27H,12-17,19-20H2,(H,31,32)
InChIKeyAAGQTOSVLSYVDV-UHFFFAOYSA-N
XLogP4.92
TPSA53.01 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.63
LogP ≤ 54.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 11-[2-(4-benzylpiperazin-1-yl)ethylsulfanyl]-6,11-dihydrobenzo[c][1]benzoxepine-2-carboxylic acid with MolForge

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Related Compounds

11-((2-((Hydroxy(2-methoxyphenyl)methylidene)amino)ethyl)sulfanyl)-6,11-dihydrodibenzo(b,e)oxepine-2-carboxylic acid
CID 3078930
11-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethylsulfanyl]-6,11-dihydrobenzo[c][1]benzoxepine-2-carboxylic acid
CID 9980189
11-[2-(2-Hydroxy-benzoylamino)-ethylsulfanyl]-6,11-dihydro-dibenzo[b,e]oxepine-2-carboxylic acid
CID 9980414
11-[2-(4-Phenyl-piperidin-1-yl)-ethylsulfanyl]-6,11-dihydro-dibenzo[b,e]oxepine-2-carboxylic acid
CID 10049865
11-[2-(2,6-Dimethoxy-benzoylamino)-ethylsulfanyl]-6,11-dihydro-dibenzo[b,e]oxepine-2-carboxylic acid
CID 10073846
2-{11-[2-(4-Benzyl-piperidin-1-yl)-ethylsulfanyl]-6,11-dihydro-dibenzo[b,e]oxepin-2-yl}-2-methyl-propionic acid
CID 10075223
11-[2-(3-Benzyl-thioureido)-ethylsulfanyl]-6,11-dihydro-dibenzo[b,e]oxepine-2-carboxylic acid
CID 10253895
11-(2-Benzoylamino-ethylsulfanyl)-6,11-dihydro-dibenzo[b,e]oxepine-2-carboxylic acid
CID 10364780
11-[2-(Dimethylamino)ethylsulfanyl]-6,11-dihydrobenzo[c][1]benzoxepine-2-carboxylic acid
CID 10382839
11-[2-(4-Phenyl-piperazin-1-yl)-ethylsulfanyl]-6,11-dihydro-dibenzo[b,e]oxepine-2-carboxylic acid
CID 10411944
{11-[2-(4-Benzyl-piperidin-1-yl)-ethylsulfanyl]-6,11-dihydro-dibenzo[b,e]oxepin-2-yl}-acetic acid
CID 10458170
11-Benzylsulfanyl-6,11-dihydrobenzo[c][1]benzoxepine-2-carboxylic acid
CID 10473838

Frequently Asked Questions

What is the IUPAC name of 11-[2-(4-benzylpiperazin-1-yl)ethylsulfanyl]-6,11-dihydrobenzo[c][1]benzoxepine-2-carboxylic acid?
The IUPAC name of 11-[2-(4-benzylpiperazin-1-yl)ethylsulfanyl]-6,11-dihydrobenzo[c][1]benzoxepine-2-carboxylic acid (CID 10344845) is 11-[2-(4-benzylpiperazin-1-yl)ethylsulfanyl]-6,11-dihydrobenzo[c][1]benzoxepine-2-carboxylic acid.
What is the SMILES notation for 11-[2-(4-benzylpiperazin-1-yl)ethylsulfanyl]-6,11-dihydrobenzo[c][1]benzoxepine-2-carboxylic acid?
The canonical SMILES for 11-[2-(4-benzylpiperazin-1-yl)ethylsulfanyl]-6,11-dihydrobenzo[c][1]benzoxepine-2-carboxylic acid is O=C(O)c1ccc2c(c1)C(SCCN1CCN(Cc3ccccc3)CC1)c1ccccc1CO2.
What is the InChIKey of 11-[2-(4-benzylpiperazin-1-yl)ethylsulfanyl]-6,11-dihydrobenzo[c][1]benzoxepine-2-carboxylic acid?
The InChIKey is AAGQTOSVLSYVDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30N2O3S/c31-28(32)22-10-11-26-25(18-22)27(24-9-5-4-8-23(24)20-33-26)34-17-16-29-12-14-30(15-13-29)19-21-6-2-1-3-7-21/h1-11,18,27H,12-17,19-20H2,(H,31,32).
What are the key properties of 11-[2-(4-benzylpiperazin-1-yl)ethylsulfanyl]-6,11-dihydrobenzo[c][1]benzoxepine-2-carboxylic acid?
11-[2-(4-benzylpiperazin-1-yl)ethylsulfanyl]-6,11-dihydrobenzo[c][1]benzoxepine-2-carboxylic acid has a molecular weight of 474.63 g/mol, XLogP of 4.92, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 11-[2-(4-benzylpiperazin-1-yl)ethylsulfanyl]-6,11-dihydrobenzo[c][1]benzoxepine-2-carboxylic acid is sourced from PubChem (CID 10344845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).