1-[5-[3-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]propylidene]-6H-[1]benzoxepino[2,3-b]pyridin-7-yl]ethanone

C29H29ClN2O3 — CID 66758417

IUPAC1-[5-[3-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]propylidene]-6H-[1]benzoxepino[2,3-b]pyridin-7-yl]ethanone
SMILESCC(=O)c1cccc2c1CC(=CCCN1CCC(O)(c3ccc(Cl)cc3)CC1)c1cccnc1O2
InChIInChI=1S/C29H29ClN2O3/c1-20(33)24-6-2-8-27-26(24)19-21(25-7-3-15-31-28(25)35-27)5-4-16-32-17-13-29(34,14-18-32)22-9-11-23(30)12-10-22/h2-3,5-12,15,34H,4,13-14,16-19H2,1H3
InChIKeyYKIXGMCRTVRDCQ-UHFFFAOYSA-N
MW489.02 g/mol
LogP6.04
Rot. Bonds5

About 1-[5-[3-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]propylidene]-6H-[1]benzoxepino[2,3-b]pyridin-7-yl]ethanone

1-[5-[3-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]propylidene]-6H-[1]benzoxepino[2,3-b]pyridin-7-yl]ethanone (PubChem CID 66758417) has the molecular formula C29H29ClN2O3 and a molecular weight of 489.02 g/mol. Its IUPAC name is 1-[5-[3-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]propylidene]-6H-[1]benzoxepino[2,3-b]pyridin-7-yl]ethanone.

Molecular Properties

Compound Name1-[5-[3-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]propylidene]-6H-[1]benzoxepino[2,3-b]pyridin-7-yl]ethanone
PubChem CID66758417
Molecular FormulaC29H29ClN2O3
Molecular Weight489.02 g/mol
Exact Mass488.19
IUPAC Name1-[5-[3-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]propylidene]-6H-[1]benzoxepino[2,3-b]pyridin-7-yl]ethanone
SMILESCC(=O)c1cccc2c1CC(=CCCN1CCC(O)(c3ccc(Cl)cc3)CC1)c1cccnc1O2
InChIInChI=1S/C29H29ClN2O3/c1-20(33)24-6-2-8-27-26(24)19-21(25-7-3-15-31-28(25)35-27)5-4-16-32-17-13-29(34,14-18-32)22-9-11-23(30)12-10-22/h2-3,5-12,15,34H,4,13-14,16-19H2,1H3
InChIKeyYKIXGMCRTVRDCQ-UHFFFAOYSA-N
XLogP6.04
TPSA62.66 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500489.02
LogP ≤ 56.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

ethyl 5-[3-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]propylidene]-6H-[1]benzoxepino[2,3-b]pyridine-7-carboxylate
CID 66758683
methyl 4-[5-[3-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]propylidene]-6H-[1]benzoxepino[2,3-b]pyridin-7-yl]-4-oxobutanoate
CID 139942746
1-[(5Z)-5-[3-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]propylidene]-6H-[1]benzoxepino[2,3-b]pyridin-7-yl]-2-cyclopropylethanone
CID 66758638
4-(4-chlorophenyl)-1-[3-(7-methyl-6H-[1]benzoxepino[2,3-b]pyridin-5-ylidene)propyl]piperidin-4-ol
CID 66758897
2-[(5Z)-5-[3-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]propylidene]-6H-[1]benzoxepino[2,3-b]pyridin-7-yl]-N,N-dimethylacetamide
CID 18675813
2-[(5Z)-5-[3-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]propylidene]-6H-[1]benzoxepino[2,3-b]pyridin-7-yl]acetamide
CID 66758325
(5Z)-5-[3-[4-(4-fluorophenyl)-4-hydroxypiperidin-1-yl]propylidene]-6H-[1]benzoxepino[2,3-b]pyridine-7-carboxylic acid
CID 66758097
4-(4-chlorophenyl)-1-[(3Z)-3-[7-(2-hydroxyethoxy)-6H-[1]benzoxepino[2,3-b]pyridin-5-ylidene]propyl]piperidin-4-ol
CID 18675687
4-(4-chlorophenyl)-1-[(3Z)-3-[7-(furan-2-yl)-6H-[1]benzoxepino[2,3-b]pyridin-5-ylidene]propyl]piperidin-4-ol
CID 66758203
4-(4-chlorophenyl)-1-[3-[7-(furan-2-yl)-6H-[1]benzoxepino[2,3-b]pyridin-5-ylidene]propyl]piperidin-4-ol
CID 66758204
1-[[(5Z)-5-[3-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]propylidene]-6H-[1]benzoxepino[2,3-b]pyridine-7-carbonyl]amino]piperidine-4-carboxylic acid
CID 69461460
4-(4-chlorophenyl)-1-[3-[7-(pyrrolidin-1-ylmethyl)-6H-[1]benzoxepino[2,3-b]pyridin-5-ylidene]propyl]piperidin-4-ol
CID 66758089

Frequently Asked Questions

What is the IUPAC name of 1-[5-[3-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]propylidene]-6H-[1]benzoxepino[2,3-b]pyridin-7-yl]ethanone?
The IUPAC name of 1-[5-[3-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]propylidene]-6H-[1]benzoxepino[2,3-b]pyridin-7-yl]ethanone (CID 66758417) is 1-[5-[3-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]propylidene]-6H-[1]benzoxepino[2,3-b]pyridin-7-yl]ethanone.
What is the SMILES notation for 1-[5-[3-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]propylidene]-6H-[1]benzoxepino[2,3-b]pyridin-7-yl]ethanone?
The canonical SMILES for 1-[5-[3-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]propylidene]-6H-[1]benzoxepino[2,3-b]pyridin-7-yl]ethanone is CC(=O)c1cccc2c1CC(=CCCN1CCC(O)(c3ccc(Cl)cc3)CC1)c1cccnc1O2.
What is the InChIKey of 1-[5-[3-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]propylidene]-6H-[1]benzoxepino[2,3-b]pyridin-7-yl]ethanone?
The InChIKey is YKIXGMCRTVRDCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H29ClN2O3/c1-20(33)24-6-2-8-27-26(24)19-21(25-7-3-15-31-28(25)35-27)5-4-16-32-17-13-29(34,14-18-32)22-9-11-23(30)12-10-22/h2-3,5-12,15,34H,4,13-14,16-19H2,1H3.
What are the key properties of 1-[5-[3-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]propylidene]-6H-[1]benzoxepino[2,3-b]pyridin-7-yl]ethanone?
1-[5-[3-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]propylidene]-6H-[1]benzoxepino[2,3-b]pyridin-7-yl]ethanone has a molecular weight of 489.02 g/mol, XLogP of 6.04, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-[3-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]propylidene]-6H-[1]benzoxepino[2,3-b]pyridin-7-yl]ethanone is sourced from PubChem (CID 66758417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).