4-(4-chlorophenyl)-1-[3-(7-methyl-6H-[1]benzoxepino[2,3-b]pyridin-5-ylidene)propyl]piperidin-4-ol

C28H29ClN2O2 — CID 66758897

About 4-(4-chlorophenyl)-1-[3-(7-methyl-6H-[1]benzoxepino[2,3-b]pyridin-5-ylidene)propyl]piperidin-4-ol

4-(4-chlorophenyl)-1-[3-(7-methyl-6H-[1]benzoxepino[2,3-b]pyridin-5-ylidene)propyl]piperidin-4-ol (PubChem CID 66758897) has the molecular formula C28H29ClN2O2 and a molecular weight of 461.01 g/mol. Its IUPAC name is 4-(4-chlorophenyl)-1-[3-(7-methyl-6H-[1]benzoxepino[2,3-b]pyridin-5-ylidene)propyl]piperidin-4-ol.

Molecular Properties

• Compound Name: 4-(4-chlorophenyl)-1-[3-(7-methyl-6H-[1]benzoxepino[2,3-b]pyridin-5-ylidene)propyl]piperidin-4-ol
• PubChem CID: 66758897
• Molecular Formula: C28H29ClN2O2
• Molecular Weight: 461.01 g/mol
• Exact Mass: 460.19
• IUPAC Name: 4-(4-chlorophenyl)-1-[3-(7-methyl-6H-[1]benzoxepino[2,3-b]pyridin-5-ylidene)propyl]piperidin-4-ol
• SMILES: Cc1cccc2c1CC(=CCCN1CCC(O)(c3ccc(Cl)cc3)CC1)c1cccnc1O2
• InChI: InChI=1S/C28H29ClN2O2/c1-20-5-2-8-26-25(20)19-21(24-7-3-15-30-27(24)33-26)6-4-16-31-17-13-28(32,14-18-31)22-9-11-23(29)12-10-22/h2-3,5-12,15,32H,4,13-14,16-19H2,1H3
• InChIKey: LZKYKYIDYYJSCQ-UHFFFAOYSA-N
• XLogP: 6.15
• TPSA: 45.59 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	461.01
LogP ≤ 5	6.15
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 4-(4-chlorophenyl)-1-[3-(7-methyl-6H-[1]benzoxepino[2,3-b]pyridin-5-ylidene)propyl]piperidin-4-ol?

The IUPAC name of 4-(4-chlorophenyl)-1-[3-(7-methyl-6H-[1]benzoxepino[2,3-b]pyridin-5-ylidene)propyl]piperidin-4-ol (CID 66758897) is 4-(4-chlorophenyl)-1-[3-(7-methyl-6H-[1]benzoxepino[2,3-b]pyridin-5-ylidene)propyl]piperidin-4-ol.

What is the SMILES notation for 4-(4-chlorophenyl)-1-[3-(7-methyl-6H-[1]benzoxepino[2,3-b]pyridin-5-ylidene)propyl]piperidin-4-ol?

The canonical SMILES for 4-(4-chlorophenyl)-1-[3-(7-methyl-6H-[1]benzoxepino[2,3-b]pyridin-5-ylidene)propyl]piperidin-4-ol is Cc1cccc2c1CC(=CCCN1CCC(O)(c3ccc(Cl)cc3)CC1)c1cccnc1O2.

What is the InChIKey of 4-(4-chlorophenyl)-1-[3-(7-methyl-6H-[1]benzoxepino[2,3-b]pyridin-5-ylidene)propyl]piperidin-4-ol?

The InChIKey is LZKYKYIDYYJSCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29ClN2O2/c1-20-5-2-8-26-25(20)19-21(24-7-3-15-30-27(24)33-26)6-4-16-31-17-13-28(32,14-18-31)22-9-11-23(29)12-10-22/h2-3,5-12,15,32H,4,13-14,16-19H2,1H3.

What are the key properties of 4-(4-chlorophenyl)-1-[3-(7-methyl-6H-[1]benzoxepino[2,3-b]pyridin-5-ylidene)propyl]piperidin-4-ol?

4-(4-chlorophenyl)-1-[3-(7-methyl-6H-[1]benzoxepino[2,3-b]pyridin-5-ylidene)propyl]piperidin-4-ol has a molecular weight of 461.01 g/mol, XLogP of 6.15, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(4-chlorophenyl)-1-[3-(7-methyl-6H-[1]benzoxepino[2,3-b]pyridin-5-ylidene)propyl]piperidin-4-ol is sourced from PubChem (CID 66758897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).