2-[11-[3-[4-(4-chlorophenyl)-4-fluoropiperidin-1-yl]propylidene]-5H-[1]benzoxepino[3,4-b]pyridin-9-yl]propan-2-ol

C30H32ClFN2O2 — CID 66758212

IUPAC2-[11-[3-[4-(4-chlorophenyl)-4-fluoropiperidin-1-yl]propylidene]-5H-[1]benzoxepino[3,4-b]pyridin-9-yl]propan-2-ol
SMILESCC(C)(O)c1ccc2c(c1)C(=CCCN1CCC(F)(c3ccc(Cl)cc3)CC1)c1cccnc1CO2
InChIInChI=1S/C30H32ClFN2O2/c1-29(2,35)22-9-12-28-26(19-22)24(25-5-3-15-33-27(25)20-36-28)6-4-16-34-17-13-30(32,14-18-34)21-7-10-23(31)11-8-21/h3,5-12,15,19,35H,4,13-14,16-18,20H2,1-2H3
InChIKeySJLJFJQEEWYNLW-UHFFFAOYSA-N
MW507.05 g/mol
LogP6.64
Rot. Bonds5

About 2-[11-[3-[4-(4-chlorophenyl)-4-fluoropiperidin-1-yl]propylidene]-5H-[1]benzoxepino[3,4-b]pyridin-9-yl]propan-2-ol

2-[11-[3-[4-(4-chlorophenyl)-4-fluoropiperidin-1-yl]propylidene]-5H-[1]benzoxepino[3,4-b]pyridin-9-yl]propan-2-ol (PubChem CID 66758212) has the molecular formula C30H32ClFN2O2 and a molecular weight of 507.05 g/mol. Its IUPAC name is 2-[11-[3-[4-(4-chlorophenyl)-4-fluoropiperidin-1-yl]propylidene]-5H-[1]benzoxepino[3,4-b]pyridin-9-yl]propan-2-ol.

Molecular Properties

Compound Name2-[11-[3-[4-(4-chlorophenyl)-4-fluoropiperidin-1-yl]propylidene]-5H-[1]benzoxepino[3,4-b]pyridin-9-yl]propan-2-ol
PubChem CID66758212
Molecular FormulaC30H32ClFN2O2
Molecular Weight507.05 g/mol
Exact Mass506.21
IUPAC Name2-[11-[3-[4-(4-chlorophenyl)-4-fluoropiperidin-1-yl]propylidene]-5H-[1]benzoxepino[3,4-b]pyridin-9-yl]propan-2-ol
SMILESCC(C)(O)c1ccc2c(c1)C(=CCCN1CCC(F)(c3ccc(Cl)cc3)CC1)c1cccnc1CO2
InChIInChI=1S/C30H32ClFN2O2/c1-29(2,35)22-9-12-28-26(19-22)24(25-5-3-15-33-27(25)20-36-28)6-4-16-34-17-13-30(32,14-18-34)21-7-10-23(31)11-8-21/h3,5-12,15,19,35H,4,13-14,16-18,20H2,1-2H3
InChIKeySJLJFJQEEWYNLW-UHFFFAOYSA-N
XLogP6.64
TPSA45.59 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500507.05
LogP ≤ 56.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[11-[3-[4-(4-chlorophenyl)-4-fluoropiperidin-1-yl]propylidene]-5H-[1]benzoxepino[3,4-b]pyridin-9-yl]propan-2-ol?
The IUPAC name of 2-[11-[3-[4-(4-chlorophenyl)-4-fluoropiperidin-1-yl]propylidene]-5H-[1]benzoxepino[3,4-b]pyridin-9-yl]propan-2-ol (CID 66758212) is 2-[11-[3-[4-(4-chlorophenyl)-4-fluoropiperidin-1-yl]propylidene]-5H-[1]benzoxepino[3,4-b]pyridin-9-yl]propan-2-ol.
What is the SMILES notation for 2-[11-[3-[4-(4-chlorophenyl)-4-fluoropiperidin-1-yl]propylidene]-5H-[1]benzoxepino[3,4-b]pyridin-9-yl]propan-2-ol?
The canonical SMILES for 2-[11-[3-[4-(4-chlorophenyl)-4-fluoropiperidin-1-yl]propylidene]-5H-[1]benzoxepino[3,4-b]pyridin-9-yl]propan-2-ol is CC(C)(O)c1ccc2c(c1)C(=CCCN1CCC(F)(c3ccc(Cl)cc3)CC1)c1cccnc1CO2.
What is the InChIKey of 2-[11-[3-[4-(4-chlorophenyl)-4-fluoropiperidin-1-yl]propylidene]-5H-[1]benzoxepino[3,4-b]pyridin-9-yl]propan-2-ol?
The InChIKey is SJLJFJQEEWYNLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H32ClFN2O2/c1-29(2,35)22-9-12-28-26(19-22)24(25-5-3-15-33-27(25)20-36-28)6-4-16-34-17-13-30(32,14-18-34)21-7-10-23(31)11-8-21/h3,5-12,15,19,35H,4,13-14,16-18,20H2,1-2H3.
What are the key properties of 2-[11-[3-[4-(4-chlorophenyl)-4-fluoropiperidin-1-yl]propylidene]-5H-[1]benzoxepino[3,4-b]pyridin-9-yl]propan-2-ol?
2-[11-[3-[4-(4-chlorophenyl)-4-fluoropiperidin-1-yl]propylidene]-5H-[1]benzoxepino[3,4-b]pyridin-9-yl]propan-2-ol has a molecular weight of 507.05 g/mol, XLogP of 6.64, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[11-[3-[4-(4-chlorophenyl)-4-fluoropiperidin-1-yl]propylidene]-5H-[1]benzoxepino[3,4-b]pyridin-9-yl]propan-2-ol is sourced from PubChem (CID 66758212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).