1-[2-(1,3-dioxolan-2-yl)ethyl]-4-(9-fluoro-3-iodo-5,6-dihydrobenzo[b][1]benzothiepin-6-yl)piperazine

C23H26FIN2O2S — CID 71064824

IUPAC1-[2-(1,3-dioxolan-2-yl)ethyl]-4-(9-fluoro-3-iodo-5,6-dihydrobenzo[b][1]benzothiepin-6-yl)piperazine
SMILESFc1ccc2c(c1)Sc1ccc(I)cc1CC2N1CCN(CCC2OCCO2)CC1
InChIInChI=1S/C23H26FIN2O2S/c24-17-1-3-19-20(14-16-13-18(25)2-4-21(16)30-22(19)15-17)27-9-7-26(8-10-27)6-5-23-28-11-12-29-23/h1-4,13,15,20,23H,5-12,14H2
InChIKeyHNKGROIKSNGJJK-UHFFFAOYSA-N
MW540.44 g/mol
LogP4.56
Rot. Bonds4

About 1-[2-(1,3-dioxolan-2-yl)ethyl]-4-(9-fluoro-3-iodo-5,6-dihydrobenzo[b][1]benzothiepin-6-yl)piperazine

1-[2-(1,3-dioxolan-2-yl)ethyl]-4-(9-fluoro-3-iodo-5,6-dihydrobenzo[b][1]benzothiepin-6-yl)piperazine (PubChem CID 71064824) has the molecular formula C23H26FIN2O2S and a molecular weight of 540.44 g/mol. Its IUPAC name is 1-[2-(1,3-dioxolan-2-yl)ethyl]-4-(9-fluoro-3-iodo-5,6-dihydrobenzo[b][1]benzothiepin-6-yl)piperazine.

Molecular Properties

Compound Name1-[2-(1,3-dioxolan-2-yl)ethyl]-4-(9-fluoro-3-iodo-5,6-dihydrobenzo[b][1]benzothiepin-6-yl)piperazine
PubChem CID71064824
Molecular FormulaC23H26FIN2O2S
Molecular Weight540.44 g/mol
Exact Mass540.07
IUPAC Name1-[2-(1,3-dioxolan-2-yl)ethyl]-4-(9-fluoro-3-iodo-5,6-dihydrobenzo[b][1]benzothiepin-6-yl)piperazine
SMILESFc1ccc2c(c1)Sc1ccc(I)cc1CC2N1CCN(CCC2OCCO2)CC1
InChIInChI=1S/C23H26FIN2O2S/c24-17-1-3-19-20(14-16-13-18(25)2-4-21(16)30-22(19)15-17)27-9-7-26(8-10-27)6-5-23-28-11-12-29-23/h1-4,13,15,20,23H,5-12,14H2
InChIKeyHNKGROIKSNGJJK-UHFFFAOYSA-N
XLogP4.56
TPSA24.94 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500540.44
LogP ≤ 54.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[2-(1,3-dioxolan-2-yl)ethyl]-4-(9-fluoro-3-iodo-5,6-dihydrobenzo[b][1]benzothiepin-6-yl)piperazine?
The IUPAC name of 1-[2-(1,3-dioxolan-2-yl)ethyl]-4-(9-fluoro-3-iodo-5,6-dihydrobenzo[b][1]benzothiepin-6-yl)piperazine (CID 71064824) is 1-[2-(1,3-dioxolan-2-yl)ethyl]-4-(9-fluoro-3-iodo-5,6-dihydrobenzo[b][1]benzothiepin-6-yl)piperazine.
What is the SMILES notation for 1-[2-(1,3-dioxolan-2-yl)ethyl]-4-(9-fluoro-3-iodo-5,6-dihydrobenzo[b][1]benzothiepin-6-yl)piperazine?
The canonical SMILES for 1-[2-(1,3-dioxolan-2-yl)ethyl]-4-(9-fluoro-3-iodo-5,6-dihydrobenzo[b][1]benzothiepin-6-yl)piperazine is Fc1ccc2c(c1)Sc1ccc(I)cc1CC2N1CCN(CCC2OCCO2)CC1.
What is the InChIKey of 1-[2-(1,3-dioxolan-2-yl)ethyl]-4-(9-fluoro-3-iodo-5,6-dihydrobenzo[b][1]benzothiepin-6-yl)piperazine?
The InChIKey is HNKGROIKSNGJJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26FIN2O2S/c24-17-1-3-19-20(14-16-13-18(25)2-4-21(16)30-22(19)15-17)27-9-7-26(8-10-27)6-5-23-28-11-12-29-23/h1-4,13,15,20,23H,5-12,14H2.
What are the key properties of 1-[2-(1,3-dioxolan-2-yl)ethyl]-4-(9-fluoro-3-iodo-5,6-dihydrobenzo[b][1]benzothiepin-6-yl)piperazine?
1-[2-(1,3-dioxolan-2-yl)ethyl]-4-(9-fluoro-3-iodo-5,6-dihydrobenzo[b][1]benzothiepin-6-yl)piperazine has a molecular weight of 540.44 g/mol, XLogP of 4.56, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(1,3-dioxolan-2-yl)ethyl]-4-(9-fluoro-3-iodo-5,6-dihydrobenzo[b][1]benzothiepin-6-yl)piperazine is sourced from PubChem (CID 71064824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).