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

C29H30ClN3O3 — CID 66758325

IUPAC2-[(5Z)-5-[3-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]propylidene]-6H-[1]benzoxepino[2,3-b]pyridin-7-yl]acetamide
SMILESNC(=O)Cc1cccc2c1C/C(=C/CCN1CCC(O)(c3ccc(Cl)cc3)CC1)c1cccnc1O2
InChIInChI=1S/C29H30ClN3O3/c30-23-10-8-22(9-11-23)29(35)12-16-33(17-13-29)15-3-5-20-18-25-21(19-27(31)34)4-1-7-26(25)36-28-24(20)6-2-14-32-28/h1-2,4-11,14,35H,3,12-13,15-19H2,(H2,31,34)/b20-5-
InChIKeyDQFMEIXRSFXYAY-SDPNRITHSA-N
MW504.03 g/mol
LogP4.87
Rot. Bonds6

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

2-[(5Z)-5-[3-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]propylidene]-6H-[1]benzoxepino[2,3-b]pyridin-7-yl]acetamide (PubChem CID 66758325) has the molecular formula C29H30ClN3O3 and a molecular weight of 504.03 g/mol. Its IUPAC name is 2-[(5Z)-5-[3-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]propylidene]-6H-[1]benzoxepino[2,3-b]pyridin-7-yl]acetamide.

Molecular Properties

Compound Name2-[(5Z)-5-[3-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]propylidene]-6H-[1]benzoxepino[2,3-b]pyridin-7-yl]acetamide
PubChem CID66758325
Molecular FormulaC29H30ClN3O3
Molecular Weight504.03 g/mol
Exact Mass503.20
IUPAC Name2-[(5Z)-5-[3-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]propylidene]-6H-[1]benzoxepino[2,3-b]pyridin-7-yl]acetamide
SMILESNC(=O)Cc1cccc2c1C/C(=C/CCN1CCC(O)(c3ccc(Cl)cc3)CC1)c1cccnc1O2
InChIInChI=1S/C29H30ClN3O3/c30-23-10-8-22(9-11-23)29(35)12-16-33(17-13-29)15-3-5-20-18-25-21(19-27(31)34)4-1-7-26(25)36-28-24(20)6-2-14-32-28/h1-2,4-11,14,35H,3,12-13,15-19H2,(H2,31,34)/b20-5-
InChIKeyDQFMEIXRSFXYAY-SDPNRITHSA-N
XLogP4.87
TPSA88.68 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500504.03
LogP ≤ 54.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

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
4-(4-chlorophenyl)-1-[3-[7-(pyrrolidin-1-ylmethyl)-6H-[1]benzoxepino[2,3-b]pyridin-5-ylidene]propyl]piperidin-4-ol
CID 66758089
1-[5-[3-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]propylidene]-6H-[1]benzoxepino[2,3-b]pyridin-7-yl]ethanone
CID 66758417
4-(4-chlorophenyl)-1-[3-(7-methyl-6H-[1]benzoxepino[2,3-b]pyridin-5-ylidene)propyl]piperidin-4-ol
CID 66758897
ethyl 5-[3-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]propylidene]-6H-[1]benzoxepino[2,3-b]pyridine-7-carboxylate
CID 66758683
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]pyridin-7-yl]-2-cyclopropylethanone
CID 66758638
ethyl N-[5-[3-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]propylidene]-6H-[1]benzoxepino[2,3-b]pyridin-7-yl]carbamate
CID 66758355
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-[[(5Z)-5-[3-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]propylidene]-6H-[1]benzoxepino[2,3-b]pyridin-7-yl]oxy]benzoic acid
CID 23137090
2-[[(5Z)-5-[3-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]propylidene]-6H-[1]benzoxepino[2,3-b]pyridin-7-yl]oxy]-3-hydroxypropanoic acid
CID 23136987

Frequently Asked Questions

What is the IUPAC name of 2-[(5Z)-5-[3-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]propylidene]-6H-[1]benzoxepino[2,3-b]pyridin-7-yl]acetamide?
The IUPAC name of 2-[(5Z)-5-[3-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]propylidene]-6H-[1]benzoxepino[2,3-b]pyridin-7-yl]acetamide (CID 66758325) is 2-[(5Z)-5-[3-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]propylidene]-6H-[1]benzoxepino[2,3-b]pyridin-7-yl]acetamide.
What is the SMILES notation for 2-[(5Z)-5-[3-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]propylidene]-6H-[1]benzoxepino[2,3-b]pyridin-7-yl]acetamide?
The canonical SMILES for 2-[(5Z)-5-[3-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]propylidene]-6H-[1]benzoxepino[2,3-b]pyridin-7-yl]acetamide is NC(=O)Cc1cccc2c1C/C(=C/CCN1CCC(O)(c3ccc(Cl)cc3)CC1)c1cccnc1O2.
What is the InChIKey of 2-[(5Z)-5-[3-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]propylidene]-6H-[1]benzoxepino[2,3-b]pyridin-7-yl]acetamide?
The InChIKey is DQFMEIXRSFXYAY-SDPNRITHSA-N. The full InChI is InChI=1S/C29H30ClN3O3/c30-23-10-8-22(9-11-23)29(35)12-16-33(17-13-29)15-3-5-20-18-25-21(19-27(31)34)4-1-7-26(25)36-28-24(20)6-2-14-32-28/h1-2,4-11,14,35H,3,12-13,15-19H2,(H2,31,34)/b20-5-.
What are the key properties of 2-[(5Z)-5-[3-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]propylidene]-6H-[1]benzoxepino[2,3-b]pyridin-7-yl]acetamide?
2-[(5Z)-5-[3-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]propylidene]-6H-[1]benzoxepino[2,3-b]pyridin-7-yl]acetamide has a molecular weight of 504.03 g/mol, XLogP of 4.87, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5Z)-5-[3-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]propylidene]-6H-[1]benzoxepino[2,3-b]pyridin-7-yl]acetamide is sourced from PubChem (CID 66758325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).