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

C25H31FN2O2S — CID 1032706

IUPAC2-[4-[(5S)-9-fluoro-3-propan-2-yl-5,6-dihydrobenzo[b][1]benzothiepin-5-yl]piperazin-1-yl]ethyl acetate
SMILESCC(=O)OCCN1CCN([C@H]2Cc3ccc(F)cc3Sc3ccc(C(C)C)cc32)CC1
InChIInChI=1S/C25H31FN2O2S/c1-17(2)19-5-7-24-22(14-19)23(15-20-4-6-21(26)16-25(20)31-24)28-10-8-27(9-11-28)12-13-30-18(3)29/h4-7,14,16-17,23H,8-13,15H2,1-3H3/t23-/m0/s1
InChIKeyQNZLMJZKYPDINT-QHCPKHFHSA-N
MW442.60 g/mol
LogP4.88
Rot. Bonds5

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

2-[4-[(5S)-9-fluoro-3-propan-2-yl-5,6-dihydrobenzo[b][1]benzothiepin-5-yl]piperazin-1-yl]ethyl acetate (PubChem CID 1032706) has the molecular formula C25H31FN2O2S and a molecular weight of 442.60 g/mol. Its IUPAC name is 2-[4-[(5S)-9-fluoro-3-propan-2-yl-5,6-dihydrobenzo[b][1]benzothiepin-5-yl]piperazin-1-yl]ethyl acetate.

Molecular Properties

Compound Name2-[4-[(5S)-9-fluoro-3-propan-2-yl-5,6-dihydrobenzo[b][1]benzothiepin-5-yl]piperazin-1-yl]ethyl acetate
PubChem CID1032706
Molecular FormulaC25H31FN2O2S
Molecular Weight442.60 g/mol
Exact Mass442.21
IUPAC Name2-[4-[(5S)-9-fluoro-3-propan-2-yl-5,6-dihydrobenzo[b][1]benzothiepin-5-yl]piperazin-1-yl]ethyl acetate
SMILESCC(=O)OCCN1CCN([C@H]2Cc3ccc(F)cc3Sc3ccc(C(C)C)cc32)CC1
InChIInChI=1S/C25H31FN2O2S/c1-17(2)19-5-7-24-22(14-19)23(15-20-4-6-21(26)16-25(20)31-24)28-10-8-27(9-11-28)12-13-30-18(3)29/h4-7,14,16-17,23H,8-13,15H2,1-3H3/t23-/m0/s1
InChIKeyQNZLMJZKYPDINT-QHCPKHFHSA-N
XLogP4.88
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.60
LogP ≤ 54.88
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 2-[4-[(5S)-9-fluoro-3-propan-2-yl-5,6-dihydrobenzo[b][1]benzothiepin-5-yl]piperazin-1-yl]ethyl acetate?
The IUPAC name of 2-[4-[(5S)-9-fluoro-3-propan-2-yl-5,6-dihydrobenzo[b][1]benzothiepin-5-yl]piperazin-1-yl]ethyl acetate (CID 1032706) is 2-[4-[(5S)-9-fluoro-3-propan-2-yl-5,6-dihydrobenzo[b][1]benzothiepin-5-yl]piperazin-1-yl]ethyl acetate.
What is the SMILES notation for 2-[4-[(5S)-9-fluoro-3-propan-2-yl-5,6-dihydrobenzo[b][1]benzothiepin-5-yl]piperazin-1-yl]ethyl acetate?
The canonical SMILES for 2-[4-[(5S)-9-fluoro-3-propan-2-yl-5,6-dihydrobenzo[b][1]benzothiepin-5-yl]piperazin-1-yl]ethyl acetate is CC(=O)OCCN1CCN([C@H]2Cc3ccc(F)cc3Sc3ccc(C(C)C)cc32)CC1.
What is the InChIKey of 2-[4-[(5S)-9-fluoro-3-propan-2-yl-5,6-dihydrobenzo[b][1]benzothiepin-5-yl]piperazin-1-yl]ethyl acetate?
The InChIKey is QNZLMJZKYPDINT-QHCPKHFHSA-N. The full InChI is InChI=1S/C25H31FN2O2S/c1-17(2)19-5-7-24-22(14-19)23(15-20-4-6-21(26)16-25(20)31-24)28-10-8-27(9-11-28)12-13-30-18(3)29/h4-7,14,16-17,23H,8-13,15H2,1-3H3/t23-/m0/s1.
What are the key properties of 2-[4-[(5S)-9-fluoro-3-propan-2-yl-5,6-dihydrobenzo[b][1]benzothiepin-5-yl]piperazin-1-yl]ethyl acetate?
2-[4-[(5S)-9-fluoro-3-propan-2-yl-5,6-dihydrobenzo[b][1]benzothiepin-5-yl]piperazin-1-yl]ethyl acetate has a molecular weight of 442.60 g/mol, XLogP of 4.88, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(5S)-9-fluoro-3-propan-2-yl-5,6-dihydrobenzo[b][1]benzothiepin-5-yl]piperazin-1-yl]ethyl acetate is sourced from PubChem (CID 1032706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).