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

C31H34ClN3O3 — CID 18675813

IUPAC2-[(5Z)-5-[3-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]propylidene]-6H-[1]benzoxepino[2,3-b]pyridin-7-yl]-N,N-dimethylacetamide
SMILESCN(C)C(=O)Cc1cccc2c1C/C(=C/CCN1CCC(O)(c3ccc(Cl)cc3)CC1)c1cccnc1O2
InChIInChI=1S/C31H34ClN3O3/c1-34(2)29(36)21-23-6-3-9-28-27(23)20-22(26-8-4-16-33-30(26)38-28)7-5-17-35-18-14-31(37,15-19-35)24-10-12-25(32)13-11-24/h3-4,6-13,16,37H,5,14-15,17-21H2,1-2H3/b22-7-
InChIKeyPVUNMLMPSPVRPB-HOEBFWFUSA-N
MW532.08 g/mol
LogP5.47
Rot. Bonds6

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

2-[(5Z)-5-[3-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]propylidene]-6H-[1]benzoxepino[2,3-b]pyridin-7-yl]-N,N-dimethylacetamide (PubChem CID 18675813) has the molecular formula C31H34ClN3O3 and a molecular weight of 532.08 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]-N,N-dimethylacetamide.

Molecular Properties

Compound Name2-[(5Z)-5-[3-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]propylidene]-6H-[1]benzoxepino[2,3-b]pyridin-7-yl]-N,N-dimethylacetamide
PubChem CID18675813
Molecular FormulaC31H34ClN3O3
Molecular Weight532.08 g/mol
Exact Mass531.23
IUPAC Name2-[(5Z)-5-[3-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]propylidene]-6H-[1]benzoxepino[2,3-b]pyridin-7-yl]-N,N-dimethylacetamide
SMILESCN(C)C(=O)Cc1cccc2c1C/C(=C/CCN1CCC(O)(c3ccc(Cl)cc3)CC1)c1cccnc1O2
InChIInChI=1S/C31H34ClN3O3/c1-34(2)29(36)21-23-6-3-9-28-27(23)20-22(26-8-4-16-33-30(26)38-28)7-5-17-35-18-14-31(37,15-19-35)24-10-12-25(32)13-11-24/h3-4,6-13,16,37H,5,14-15,17-21H2,1-2H3/b22-7-
InChIKeyPVUNMLMPSPVRPB-HOEBFWFUSA-N
XLogP5.47
TPSA65.90 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500532.08
LogP ≤ 55.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 2-[(5Z)-5-[3-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]propylidene]-6H-[1]benzoxepino[2,3-b]pyridin-7-yl]-N,N-dimethylacetamide with MolForge

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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]-N,N-dimethylacetamide?
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]-N,N-dimethylacetamide (CID 18675813) is 2-[(5Z)-5-[3-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]propylidene]-6H-[1]benzoxepino[2,3-b]pyridin-7-yl]-N,N-dimethylacetamide.
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]-N,N-dimethylacetamide?
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]-N,N-dimethylacetamide is CN(C)C(=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]-N,N-dimethylacetamide?
The InChIKey is PVUNMLMPSPVRPB-HOEBFWFUSA-N. The full InChI is InChI=1S/C31H34ClN3O3/c1-34(2)29(36)21-23-6-3-9-28-27(23)20-22(26-8-4-16-33-30(26)38-28)7-5-17-35-18-14-31(37,15-19-35)24-10-12-25(32)13-11-24/h3-4,6-13,16,37H,5,14-15,17-21H2,1-2H3/b22-7-.
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]-N,N-dimethylacetamide?
2-[(5Z)-5-[3-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]propylidene]-6H-[1]benzoxepino[2,3-b]pyridin-7-yl]-N,N-dimethylacetamide has a molecular weight of 532.08 g/mol, XLogP of 5.47, 6 rotatable bonds, 1 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]-N,N-dimethylacetamide is sourced from PubChem (CID 18675813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).