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

C26H33FN2O2S — CID 5164240

IUPAC1-[2-(1,3-dioxolan-2-yl)ethyl]-4-(9-fluoro-3-propan-2-yl-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)piperazine
SMILESCC(C)c1ccc2c(c1)C(N1CCN(CCC3OCCO3)CC1)Cc1ccc(F)cc1S2
InChIInChI=1S/C26H33FN2O2S/c1-18(2)19-4-6-24-22(15-19)23(16-20-3-5-21(27)17-25(20)32-24)29-11-9-28(10-12-29)8-7-26-30-13-14-31-26/h3-6,15,17-18,23,26H,7-14,16H2,1-2H3
InChIKeyIQBYKZJJFMWOSQ-UHFFFAOYSA-N
MW456.63 g/mol
LogP5.08
Rot. Bonds5

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

1-[2-(1,3-dioxolan-2-yl)ethyl]-4-(9-fluoro-3-propan-2-yl-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)piperazine (PubChem CID 5164240) has the molecular formula C26H33FN2O2S and a molecular weight of 456.63 g/mol. Its IUPAC name is 1-[2-(1,3-dioxolan-2-yl)ethyl]-4-(9-fluoro-3-propan-2-yl-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)piperazine.

Molecular Properties

Compound Name1-[2-(1,3-dioxolan-2-yl)ethyl]-4-(9-fluoro-3-propan-2-yl-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)piperazine
PubChem CID5164240
Molecular FormulaC26H33FN2O2S
Molecular Weight456.63 g/mol
Exact Mass456.22
IUPAC Name1-[2-(1,3-dioxolan-2-yl)ethyl]-4-(9-fluoro-3-propan-2-yl-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)piperazine
SMILESCC(C)c1ccc2c(c1)C(N1CCN(CCC3OCCO3)CC1)Cc1ccc(F)cc1S2
InChIInChI=1S/C26H33FN2O2S/c1-18(2)19-4-6-24-22(15-19)23(16-20-3-5-21(27)17-25(20)32-24)29-11-9-28(10-12-29)8-7-26-30-13-14-31-26/h3-6,15,17-18,23,26H,7-14,16H2,1-2H3
InChIKeyIQBYKZJJFMWOSQ-UHFFFAOYSA-N
XLogP5.08
TPSA24.94 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500456.63
LogP ≤ 55.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het_thio_676_A(10)', '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-propan-2-yl-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)piperazine?
The IUPAC name of 1-[2-(1,3-dioxolan-2-yl)ethyl]-4-(9-fluoro-3-propan-2-yl-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)piperazine (CID 5164240) is 1-[2-(1,3-dioxolan-2-yl)ethyl]-4-(9-fluoro-3-propan-2-yl-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)piperazine.
What is the SMILES notation for 1-[2-(1,3-dioxolan-2-yl)ethyl]-4-(9-fluoro-3-propan-2-yl-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)piperazine?
The canonical SMILES for 1-[2-(1,3-dioxolan-2-yl)ethyl]-4-(9-fluoro-3-propan-2-yl-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)piperazine is CC(C)c1ccc2c(c1)C(N1CCN(CCC3OCCO3)CC1)Cc1ccc(F)cc1S2.
What is the InChIKey of 1-[2-(1,3-dioxolan-2-yl)ethyl]-4-(9-fluoro-3-propan-2-yl-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)piperazine?
The InChIKey is IQBYKZJJFMWOSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H33FN2O2S/c1-18(2)19-4-6-24-22(15-19)23(16-20-3-5-21(27)17-25(20)32-24)29-11-9-28(10-12-29)8-7-26-30-13-14-31-26/h3-6,15,17-18,23,26H,7-14,16H2,1-2H3.
What are the key properties of 1-[2-(1,3-dioxolan-2-yl)ethyl]-4-(9-fluoro-3-propan-2-yl-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)piperazine?
1-[2-(1,3-dioxolan-2-yl)ethyl]-4-(9-fluoro-3-propan-2-yl-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)piperazine has a molecular weight of 456.63 g/mol, XLogP of 5.08, 5 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-propan-2-yl-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)piperazine is sourced from PubChem (CID 5164240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).