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

C29H28ClN3O3 — CID 18675729

IUPAC2-[[(5Z)-5-[3-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]propylidene]-6H-[1]benzoxepino[2,3-b]pyridin-7-yl]oxy]acetonitrile
SMILESN#CCOc1cccc2c1C/C(=C/CCN1CCC(O)(c3ccc(Cl)cc3)CC1)c1cccnc1O2
InChIInChI=1S/C29H28ClN3O3/c30-23-10-8-22(9-11-23)29(34)12-17-33(18-13-29)16-3-4-21-20-25-26(35-19-14-31)6-1-7-27(25)36-28-24(21)5-2-15-32-28/h1-2,4-11,15,34H,3,12-13,16-20H2/b21-4-
InChIKeyNKSJOIMYFBPCOX-IGLQUIOVSA-N
MW502.01 g/mol
LogP5.74
Rot. Bonds6

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

2-[[(5Z)-5-[3-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]propylidene]-6H-[1]benzoxepino[2,3-b]pyridin-7-yl]oxy]acetonitrile (PubChem CID 18675729) has the molecular formula C29H28ClN3O3 and a molecular weight of 502.01 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]oxy]acetonitrile.

Molecular Properties

Compound Name2-[[(5Z)-5-[3-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]propylidene]-6H-[1]benzoxepino[2,3-b]pyridin-7-yl]oxy]acetonitrile
PubChem CID18675729
Molecular FormulaC29H28ClN3O3
Molecular Weight502.01 g/mol
Exact Mass501.18
IUPAC Name2-[[(5Z)-5-[3-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]propylidene]-6H-[1]benzoxepino[2,3-b]pyridin-7-yl]oxy]acetonitrile
SMILESN#CCOc1cccc2c1C/C(=C/CCN1CCC(O)(c3ccc(Cl)cc3)CC1)c1cccnc1O2
InChIInChI=1S/C29H28ClN3O3/c30-23-10-8-22(9-11-23)29(34)12-17-33(18-13-29)16-3-4-21-20-25-26(35-19-14-31)6-1-7-27(25)36-28-24(21)5-2-15-32-28/h1-2,4-11,15,34H,3,12-13,16-20H2/b21-4-
InChIKeyNKSJOIMYFBPCOX-IGLQUIOVSA-N
XLogP5.74
TPSA78.61 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500502.01
LogP ≤ 55.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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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]oxy]acetonitrile?
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]oxy]acetonitrile (CID 18675729) is 2-[[(5Z)-5-[3-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]propylidene]-6H-[1]benzoxepino[2,3-b]pyridin-7-yl]oxy]acetonitrile.
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]oxy]acetonitrile?
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]oxy]acetonitrile is N#CCOc1cccc2c1C/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]oxy]acetonitrile?
The InChIKey is NKSJOIMYFBPCOX-IGLQUIOVSA-N. The full InChI is InChI=1S/C29H28ClN3O3/c30-23-10-8-22(9-11-23)29(34)12-17-33(18-13-29)16-3-4-21-20-25-26(35-19-14-31)6-1-7-27(25)36-28-24(21)5-2-15-32-28/h1-2,4-11,15,34H,3,12-13,16-20H2/b21-4-.
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]oxy]acetonitrile?
2-[[(5Z)-5-[3-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]propylidene]-6H-[1]benzoxepino[2,3-b]pyridin-7-yl]oxy]acetonitrile has a molecular weight of 502.01 g/mol, XLogP of 5.74, 6 rotatable bonds, 1 hydrogen bond donors, and 6 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]oxy]acetonitrile is sourced from PubChem (CID 18675729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).