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

C27H27FN2O3S — CID 10480204

IUPAC11-[2-[4-(4-fluorophenyl)piperazin-1-yl]ethylsulfanyl]-6,11-dihydrobenzo[c][1]benzoxepine-2-carboxylic acid
SMILESO=C(O)c1ccc2c(c1)C(SCCN1CCN(c3ccc(F)cc3)CC1)c1ccccc1CO2
InChIInChI=1S/C27H27FN2O3S/c28-21-6-8-22(9-7-21)30-13-11-29(12-14-30)15-16-34-26-23-4-2-1-3-20(23)18-33-25-10-5-19(27(31)32)17-24(25)26/h1-10,17,26H,11-16,18H2,(H,31,32)
InChIKeyRDVZRVWKUVTRIW-UHFFFAOYSA-N
MW478.59 g/mol
LogP5.06
Rot. Bonds6

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

11-[2-[4-(4-fluorophenyl)piperazin-1-yl]ethylsulfanyl]-6,11-dihydrobenzo[c][1]benzoxepine-2-carboxylic acid (PubChem CID 10480204) has the molecular formula C27H27FN2O3S and a molecular weight of 478.59 g/mol. Its IUPAC name is 11-[2-[4-(4-fluorophenyl)piperazin-1-yl]ethylsulfanyl]-6,11-dihydrobenzo[c][1]benzoxepine-2-carboxylic acid.

Molecular Properties

Compound Name11-[2-[4-(4-fluorophenyl)piperazin-1-yl]ethylsulfanyl]-6,11-dihydrobenzo[c][1]benzoxepine-2-carboxylic acid
PubChem CID10480204
Molecular FormulaC27H27FN2O3S
Molecular Weight478.59 g/mol
Exact Mass478.17
IUPAC Name11-[2-[4-(4-fluorophenyl)piperazin-1-yl]ethylsulfanyl]-6,11-dihydrobenzo[c][1]benzoxepine-2-carboxylic acid
SMILESO=C(O)c1ccc2c(c1)C(SCCN1CCN(c3ccc(F)cc3)CC1)c1ccccc1CO2
InChIInChI=1S/C27H27FN2O3S/c28-21-6-8-22(9-7-21)30-13-11-29(12-14-30)15-16-34-26-23-4-2-1-3-20(23)18-33-25-10-5-19(27(31)32)17-24(25)26/h1-10,17,26H,11-16,18H2,(H,31,32)
InChIKeyRDVZRVWKUVTRIW-UHFFFAOYSA-N
XLogP5.06
TPSA53.01 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500478.59
LogP ≤ 55.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 11-[2-[4-(4-fluorophenyl)piperazin-1-yl]ethylsulfanyl]-6,11-dihydrobenzo[c][1]benzoxepine-2-carboxylic acid?
The IUPAC name of 11-[2-[4-(4-fluorophenyl)piperazin-1-yl]ethylsulfanyl]-6,11-dihydrobenzo[c][1]benzoxepine-2-carboxylic acid (CID 10480204) is 11-[2-[4-(4-fluorophenyl)piperazin-1-yl]ethylsulfanyl]-6,11-dihydrobenzo[c][1]benzoxepine-2-carboxylic acid.
What is the SMILES notation for 11-[2-[4-(4-fluorophenyl)piperazin-1-yl]ethylsulfanyl]-6,11-dihydrobenzo[c][1]benzoxepine-2-carboxylic acid?
The canonical SMILES for 11-[2-[4-(4-fluorophenyl)piperazin-1-yl]ethylsulfanyl]-6,11-dihydrobenzo[c][1]benzoxepine-2-carboxylic acid is O=C(O)c1ccc2c(c1)C(SCCN1CCN(c3ccc(F)cc3)CC1)c1ccccc1CO2.
What is the InChIKey of 11-[2-[4-(4-fluorophenyl)piperazin-1-yl]ethylsulfanyl]-6,11-dihydrobenzo[c][1]benzoxepine-2-carboxylic acid?
The InChIKey is RDVZRVWKUVTRIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27FN2O3S/c28-21-6-8-22(9-7-21)30-13-11-29(12-14-30)15-16-34-26-23-4-2-1-3-20(23)18-33-25-10-5-19(27(31)32)17-24(25)26/h1-10,17,26H,11-16,18H2,(H,31,32).
What are the key properties of 11-[2-[4-(4-fluorophenyl)piperazin-1-yl]ethylsulfanyl]-6,11-dihydrobenzo[c][1]benzoxepine-2-carboxylic acid?
11-[2-[4-(4-fluorophenyl)piperazin-1-yl]ethylsulfanyl]-6,11-dihydrobenzo[c][1]benzoxepine-2-carboxylic acid has a molecular weight of 478.59 g/mol, XLogP of 5.06, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 11-[2-[4-(4-fluorophenyl)piperazin-1-yl]ethylsulfanyl]-6,11-dihydrobenzo[c][1]benzoxepine-2-carboxylic acid is sourced from PubChem (CID 10480204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).