1-[(3E)-3-(5H-[1]benzoxepino[4,3-c]pyridin-11-ylidene)propyl]-4-(4-chlorophenyl)piperidin-4-ol

C27H27ClN2O2 — CID 88587488

IUPAC1-[(3E)-3-(5H-[1]benzoxepino[4,3-c]pyridin-11-ylidene)propyl]-4-(4-chlorophenyl)piperidin-4-ol
SMILESOC1(c2ccc(Cl)cc2)CCN(CC/C=C2\c3cnccc3COc3ccccc32)CC1
InChIInChI=1S/C27H27ClN2O2/c28-22-9-7-21(8-10-22)27(31)12-16-30(17-13-27)15-3-5-23-24-4-1-2-6-26(24)32-19-20-11-14-29-18-25(20)23/h1-2,4-11,14,18,31H,3,12-13,15-17,19H2/b23-5-
InChIKeyDFGUYLWAAJHUSR-FPQMYIDKSA-N
MW446.98 g/mol
LogP5.43
Rot. Bonds4

About 1-[(3E)-3-(5H-[1]benzoxepino[4,3-c]pyridin-11-ylidene)propyl]-4-(4-chlorophenyl)piperidin-4-ol

1-[(3E)-3-(5H-[1]benzoxepino[4,3-c]pyridin-11-ylidene)propyl]-4-(4-chlorophenyl)piperidin-4-ol (PubChem CID 88587488) has the molecular formula C27H27ClN2O2 and a molecular weight of 446.98 g/mol. Its IUPAC name is 1-[(3E)-3-(5H-[1]benzoxepino[4,3-c]pyridin-11-ylidene)propyl]-4-(4-chlorophenyl)piperidin-4-ol.

Molecular Properties

Compound Name1-[(3E)-3-(5H-[1]benzoxepino[4,3-c]pyridin-11-ylidene)propyl]-4-(4-chlorophenyl)piperidin-4-ol
PubChem CID88587488
Molecular FormulaC27H27ClN2O2
Molecular Weight446.98 g/mol
Exact Mass446.18
IUPAC Name1-[(3E)-3-(5H-[1]benzoxepino[4,3-c]pyridin-11-ylidene)propyl]-4-(4-chlorophenyl)piperidin-4-ol
SMILESOC1(c2ccc(Cl)cc2)CCN(CC/C=C2\c3cnccc3COc3ccccc32)CC1
InChIInChI=1S/C27H27ClN2O2/c28-22-9-7-21(8-10-22)27(31)12-16-30(17-13-27)15-3-5-23-24-4-1-2-6-26(24)32-19-20-11-14-29-18-25(20)23/h1-2,4-11,14,18,31H,3,12-13,15-17,19H2/b23-5-
InChIKeyDFGUYLWAAJHUSR-FPQMYIDKSA-N
XLogP5.43
TPSA45.59 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500446.98
LogP ≤ 55.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[(3E)-3-(5H-[1]benzoxepino[4,3-c]pyridin-11-ylidene)propyl]-4-(4-chlorophenyl)piperidin-4-ol?
The IUPAC name of 1-[(3E)-3-(5H-[1]benzoxepino[4,3-c]pyridin-11-ylidene)propyl]-4-(4-chlorophenyl)piperidin-4-ol (CID 88587488) is 1-[(3E)-3-(5H-[1]benzoxepino[4,3-c]pyridin-11-ylidene)propyl]-4-(4-chlorophenyl)piperidin-4-ol.
What is the SMILES notation for 1-[(3E)-3-(5H-[1]benzoxepino[4,3-c]pyridin-11-ylidene)propyl]-4-(4-chlorophenyl)piperidin-4-ol?
The canonical SMILES for 1-[(3E)-3-(5H-[1]benzoxepino[4,3-c]pyridin-11-ylidene)propyl]-4-(4-chlorophenyl)piperidin-4-ol is OC1(c2ccc(Cl)cc2)CCN(CC/C=C2\c3cnccc3COc3ccccc32)CC1.
What is the InChIKey of 1-[(3E)-3-(5H-[1]benzoxepino[4,3-c]pyridin-11-ylidene)propyl]-4-(4-chlorophenyl)piperidin-4-ol?
The InChIKey is DFGUYLWAAJHUSR-FPQMYIDKSA-N. The full InChI is InChI=1S/C27H27ClN2O2/c28-22-9-7-21(8-10-22)27(31)12-16-30(17-13-27)15-3-5-23-24-4-1-2-6-26(24)32-19-20-11-14-29-18-25(20)23/h1-2,4-11,14,18,31H,3,12-13,15-17,19H2/b23-5-.
What are the key properties of 1-[(3E)-3-(5H-[1]benzoxepino[4,3-c]pyridin-11-ylidene)propyl]-4-(4-chlorophenyl)piperidin-4-ol?
1-[(3E)-3-(5H-[1]benzoxepino[4,3-c]pyridin-11-ylidene)propyl]-4-(4-chlorophenyl)piperidin-4-ol has a molecular weight of 446.98 g/mol, XLogP of 5.43, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3E)-3-(5H-[1]benzoxepino[4,3-c]pyridin-11-ylidene)propyl]-4-(4-chlorophenyl)piperidin-4-ol is sourced from PubChem (CID 88587488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).