1-[2-[4-[3-fluoro-9-(trifluoromethyl)-5,6-dihydrobenzo[b][1]benzothiepin-5-yl]piperazin-1-yl]ethyl]pyrrolidin-2-one

C25H27F4N3OS — CID 21416207

IUPAC1-[2-[4-[3-fluoro-9-(trifluoromethyl)-5,6-dihydrobenzo[b][1]benzothiepin-5-yl]piperazin-1-yl]ethyl]pyrrolidin-2-one
SMILESO=C1CCCN1CCN1CCN(C2Cc3ccc(C(F)(F)F)cc3Sc3ccc(F)cc32)CC1
InChIInChI=1S/C25H27F4N3OS/c26-19-5-6-22-20(16-19)21(14-17-3-4-18(25(27,28)29)15-23(17)34-22)31-11-8-30(9-12-31)10-13-32-7-1-2-24(32)33/h3-6,15-16,21H,1-2,7-14H2
InChIKeyPWHAKZFWNOSUTF-UHFFFAOYSA-N
MW493.57 g/mol
LogP4.83
Rot. Bonds4

About 1-[2-[4-[3-fluoro-9-(trifluoromethyl)-5,6-dihydrobenzo[b][1]benzothiepin-5-yl]piperazin-1-yl]ethyl]pyrrolidin-2-one

1-[2-[4-[3-fluoro-9-(trifluoromethyl)-5,6-dihydrobenzo[b][1]benzothiepin-5-yl]piperazin-1-yl]ethyl]pyrrolidin-2-one (PubChem CID 21416207) has the molecular formula C25H27F4N3OS and a molecular weight of 493.57 g/mol. Its IUPAC name is 1-[2-[4-[3-fluoro-9-(trifluoromethyl)-5,6-dihydrobenzo[b][1]benzothiepin-5-yl]piperazin-1-yl]ethyl]pyrrolidin-2-one.

Molecular Properties

Compound Name1-[2-[4-[3-fluoro-9-(trifluoromethyl)-5,6-dihydrobenzo[b][1]benzothiepin-5-yl]piperazin-1-yl]ethyl]pyrrolidin-2-one
PubChem CID21416207
Molecular FormulaC25H27F4N3OS
Molecular Weight493.57 g/mol
Exact Mass493.18
IUPAC Name1-[2-[4-[3-fluoro-9-(trifluoromethyl)-5,6-dihydrobenzo[b][1]benzothiepin-5-yl]piperazin-1-yl]ethyl]pyrrolidin-2-one
SMILESO=C1CCCN1CCN1CCN(C2Cc3ccc(C(F)(F)F)cc3Sc3ccc(F)cc32)CC1
InChIInChI=1S/C25H27F4N3OS/c26-19-5-6-22-20(16-19)21(14-17-3-4-18(25(27,28)29)15-23(17)34-22)31-11-8-30(9-12-31)10-13-32-7-1-2-24(32)33/h3-6,15-16,21H,1-2,7-14H2
InChIKeyPWHAKZFWNOSUTF-UHFFFAOYSA-N
XLogP4.83
TPSA26.79 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.57
LogP ≤ 54.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[2-[4-[3-fluoro-9-(trifluoromethyl)-5,6-dihydrobenzo[b][1]benzothiepin-5-yl]piperazin-1-yl]ethyl]pyrrolidin-2-one?
The IUPAC name of 1-[2-[4-[3-fluoro-9-(trifluoromethyl)-5,6-dihydrobenzo[b][1]benzothiepin-5-yl]piperazin-1-yl]ethyl]pyrrolidin-2-one (CID 21416207) is 1-[2-[4-[3-fluoro-9-(trifluoromethyl)-5,6-dihydrobenzo[b][1]benzothiepin-5-yl]piperazin-1-yl]ethyl]pyrrolidin-2-one.
What is the SMILES notation for 1-[2-[4-[3-fluoro-9-(trifluoromethyl)-5,6-dihydrobenzo[b][1]benzothiepin-5-yl]piperazin-1-yl]ethyl]pyrrolidin-2-one?
The canonical SMILES for 1-[2-[4-[3-fluoro-9-(trifluoromethyl)-5,6-dihydrobenzo[b][1]benzothiepin-5-yl]piperazin-1-yl]ethyl]pyrrolidin-2-one is O=C1CCCN1CCN1CCN(C2Cc3ccc(C(F)(F)F)cc3Sc3ccc(F)cc32)CC1.
What is the InChIKey of 1-[2-[4-[3-fluoro-9-(trifluoromethyl)-5,6-dihydrobenzo[b][1]benzothiepin-5-yl]piperazin-1-yl]ethyl]pyrrolidin-2-one?
The InChIKey is PWHAKZFWNOSUTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27F4N3OS/c26-19-5-6-22-20(16-19)21(14-17-3-4-18(25(27,28)29)15-23(17)34-22)31-11-8-30(9-12-31)10-13-32-7-1-2-24(32)33/h3-6,15-16,21H,1-2,7-14H2.
What are the key properties of 1-[2-[4-[3-fluoro-9-(trifluoromethyl)-5,6-dihydrobenzo[b][1]benzothiepin-5-yl]piperazin-1-yl]ethyl]pyrrolidin-2-one?
1-[2-[4-[3-fluoro-9-(trifluoromethyl)-5,6-dihydrobenzo[b][1]benzothiepin-5-yl]piperazin-1-yl]ethyl]pyrrolidin-2-one has a molecular weight of 493.57 g/mol, XLogP of 4.83, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[4-[3-fluoro-9-(trifluoromethyl)-5,6-dihydrobenzo[b][1]benzothiepin-5-yl]piperazin-1-yl]ethyl]pyrrolidin-2-one is sourced from PubChem (CID 21416207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).