1-[(3Z)-3-(7-bromo-4H-thieno[2,3-c][1]benzoxepin-10-ylidene)propyl]-4-(4-chlorophenyl)piperidin-4-ol

C26H25BrClNO2S — CID 10128666

IUPAC1-[(3Z)-3-(7-bromo-4H-thieno[2,3-c][1]benzoxepin-10-ylidene)propyl]-4-(4-chlorophenyl)piperidin-4-ol
SMILESOC1(c2ccc(Cl)cc2)CCN(CC/C=C2/c3ccc(Br)cc3OCc3sccc32)CC1
InChIInChI=1S/C26H25BrClNO2S/c27-19-5-8-22-21(23-9-15-32-25(23)17-31-24(22)16-19)2-1-12-29-13-10-26(30,11-14-29)18-3-6-20(28)7-4-18/h2-9,15-16,30H,1,10-14,17H2/b21-2-
InChIKeyFJTLZWZJICDWRG-SEJLVSSPSA-N
MW530.92 g/mol
LogP6.86
Rot. Bonds4

About 1-[(3Z)-3-(7-bromo-4H-thieno[2,3-c][1]benzoxepin-10-ylidene)propyl]-4-(4-chlorophenyl)piperidin-4-ol

1-[(3Z)-3-(7-bromo-4H-thieno[2,3-c][1]benzoxepin-10-ylidene)propyl]-4-(4-chlorophenyl)piperidin-4-ol (PubChem CID 10128666) has the molecular formula C26H25BrClNO2S and a molecular weight of 530.92 g/mol. Its IUPAC name is 1-[(3Z)-3-(7-bromo-4H-thieno[2,3-c][1]benzoxepin-10-ylidene)propyl]-4-(4-chlorophenyl)piperidin-4-ol.

Molecular Properties

Compound Name1-[(3Z)-3-(7-bromo-4H-thieno[2,3-c][1]benzoxepin-10-ylidene)propyl]-4-(4-chlorophenyl)piperidin-4-ol
PubChem CID10128666
Molecular FormulaC26H25BrClNO2S
Molecular Weight530.92 g/mol
Exact Mass529.05
IUPAC Name1-[(3Z)-3-(7-bromo-4H-thieno[2,3-c][1]benzoxepin-10-ylidene)propyl]-4-(4-chlorophenyl)piperidin-4-ol
SMILESOC1(c2ccc(Cl)cc2)CCN(CC/C=C2/c3ccc(Br)cc3OCc3sccc32)CC1
InChIInChI=1S/C26H25BrClNO2S/c27-19-5-8-22-21(23-9-15-32-25(23)17-31-24(22)16-19)2-1-12-29-13-10-26(30,11-14-29)18-3-6-20(28)7-4-18/h2-9,15-16,30H,1,10-14,17H2/b21-2-
InChIKeyFJTLZWZJICDWRG-SEJLVSSPSA-N
XLogP6.86
TPSA32.70 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500530.92
LogP ≤ 56.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-[3-(6H-benzo[c][1]benzoxepin-11-ylidene)propyl]-4-(4-chlorophenyl)piperidin-4-ol
CID 66758140
1-[3-(2-amino-6H-benzo[c][1]benzoxepin-11-ylidene)propyl]-4-(4-chlorophenyl)piperidin-4-ol
CID 66758938
1-[(3E)-3-(5H-[1]benzoxepino[4,3-c]pyridin-11-ylidene)propyl]-4-(4-chlorophenyl)piperidin-4-ol
CID 88587488
1-[3-(3-bromo-6H-benzo[c][1]benzoxepin-11-ylidene)propyl]piperidin-4-ol
CID 142776196
ethyl (11E)-11-[3-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]propylidene]-6H-benzo[c][1]benzoxepine-2-carboxylate
CID 56848200
4-(4-bromophenyl)-1-[(3E)-3-(9-methoxy-5H-[1]benzoxepino[3,4-b]pyridin-11-ylidene)propyl]piperidin-4-ol
CID 10152593
ethyl (11E)-11-[3-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]propylidene]-5H-[1]benzoxepino[3,4-b]pyridine-9-carboxylate
CID 71167761
2-[11-[3-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]propylidene]-6-oxobenzo[c][1]benzazepin-5-yl]acetic acid
CID 66758931
4-(4-chlorophenyl)-1-(3-phenylpropyl)piperidin-4-ol
CID 10892851
4-(4-chlorophenyl)-1-[(3Z)-3-(9-methoxy-5H-[1]benzothiepino[3,4-b]pyridin-11-ylidene)propyl]piperidin-4-ol
CID 10300208
4-(4-chlorophenyl)-1-ethylpiperidin-4-ol
CID 60895332
4-(4-chlorophenyl)-1-[(3Z)-3-(8-ethenyl-6H-[1]benzoxepino[2,3-b]pyridin-5-ylidene)propyl]piperidin-4-ol
CID 18675694

Frequently Asked Questions

What is the IUPAC name of 1-[(3Z)-3-(7-bromo-4H-thieno[2,3-c][1]benzoxepin-10-ylidene)propyl]-4-(4-chlorophenyl)piperidin-4-ol?
The IUPAC name of 1-[(3Z)-3-(7-bromo-4H-thieno[2,3-c][1]benzoxepin-10-ylidene)propyl]-4-(4-chlorophenyl)piperidin-4-ol (CID 10128666) is 1-[(3Z)-3-(7-bromo-4H-thieno[2,3-c][1]benzoxepin-10-ylidene)propyl]-4-(4-chlorophenyl)piperidin-4-ol.
What is the SMILES notation for 1-[(3Z)-3-(7-bromo-4H-thieno[2,3-c][1]benzoxepin-10-ylidene)propyl]-4-(4-chlorophenyl)piperidin-4-ol?
The canonical SMILES for 1-[(3Z)-3-(7-bromo-4H-thieno[2,3-c][1]benzoxepin-10-ylidene)propyl]-4-(4-chlorophenyl)piperidin-4-ol is OC1(c2ccc(Cl)cc2)CCN(CC/C=C2/c3ccc(Br)cc3OCc3sccc32)CC1.
What is the InChIKey of 1-[(3Z)-3-(7-bromo-4H-thieno[2,3-c][1]benzoxepin-10-ylidene)propyl]-4-(4-chlorophenyl)piperidin-4-ol?
The InChIKey is FJTLZWZJICDWRG-SEJLVSSPSA-N. The full InChI is InChI=1S/C26H25BrClNO2S/c27-19-5-8-22-21(23-9-15-32-25(23)17-31-24(22)16-19)2-1-12-29-13-10-26(30,11-14-29)18-3-6-20(28)7-4-18/h2-9,15-16,30H,1,10-14,17H2/b21-2-.
What are the key properties of 1-[(3Z)-3-(7-bromo-4H-thieno[2,3-c][1]benzoxepin-10-ylidene)propyl]-4-(4-chlorophenyl)piperidin-4-ol?
1-[(3Z)-3-(7-bromo-4H-thieno[2,3-c][1]benzoxepin-10-ylidene)propyl]-4-(4-chlorophenyl)piperidin-4-ol has a molecular weight of 530.92 g/mol, XLogP of 6.86, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3Z)-3-(7-bromo-4H-thieno[2,3-c][1]benzoxepin-10-ylidene)propyl]-4-(4-chlorophenyl)piperidin-4-ol is sourced from PubChem (CID 10128666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).