4-(4-chlorophenyl)-4-fluoro-1-[(3E)-3-[9-(2-hydroxypropan-2-yl)-5H-[1]benzoxepino[3,4-b]pyridin-11-ylidene]propyl]piperidin-3-ol

C30H32ClFN2O3 — CID 23137041

IUPAC4-(4-chlorophenyl)-4-fluoro-1-[(3E)-3-[9-(2-hydroxypropan-2-yl)-5H-[1]benzoxepino[3,4-b]pyridin-11-ylidene]propyl]piperidin-3-ol
SMILESCC(C)(O)c1ccc2c(c1)/C(=C/CCN1CCC(F)(c3ccc(Cl)cc3)C(O)C1)c1cccnc1CO2
InChIInChI=1S/C30H32ClFN2O3/c1-29(2,36)21-9-12-27-25(17-21)23(24-5-3-14-33-26(24)19-37-27)6-4-15-34-16-13-30(32,28(35)18-34)20-7-10-22(31)11-8-20/h3,5-12,14,17,28,35-36H,4,13,15-16,18-19H2,1-2H3/b23-6+
InChIKeyPNVBYEYPRYSOHG-TXNBCWFRSA-N
MW523.05 g/mol
LogP5.61
Rot. Bonds5

About 4-(4-chlorophenyl)-4-fluoro-1-[(3E)-3-[9-(2-hydroxypropan-2-yl)-5H-[1]benzoxepino[3,4-b]pyridin-11-ylidene]propyl]piperidin-3-ol

4-(4-chlorophenyl)-4-fluoro-1-[(3E)-3-[9-(2-hydroxypropan-2-yl)-5H-[1]benzoxepino[3,4-b]pyridin-11-ylidene]propyl]piperidin-3-ol (PubChem CID 23137041) has the molecular formula C30H32ClFN2O3 and a molecular weight of 523.05 g/mol. Its IUPAC name is 4-(4-chlorophenyl)-4-fluoro-1-[(3E)-3-[9-(2-hydroxypropan-2-yl)-5H-[1]benzoxepino[3,4-b]pyridin-11-ylidene]propyl]piperidin-3-ol.

Molecular Properties

Compound Name4-(4-chlorophenyl)-4-fluoro-1-[(3E)-3-[9-(2-hydroxypropan-2-yl)-5H-[1]benzoxepino[3,4-b]pyridin-11-ylidene]propyl]piperidin-3-ol
PubChem CID23137041
Molecular FormulaC30H32ClFN2O3
Molecular Weight523.05 g/mol
Exact Mass522.21
IUPAC Name4-(4-chlorophenyl)-4-fluoro-1-[(3E)-3-[9-(2-hydroxypropan-2-yl)-5H-[1]benzoxepino[3,4-b]pyridin-11-ylidene]propyl]piperidin-3-ol
SMILESCC(C)(O)c1ccc2c(c1)/C(=C/CCN1CCC(F)(c3ccc(Cl)cc3)C(O)C1)c1cccnc1CO2
InChIInChI=1S/C30H32ClFN2O3/c1-29(2,36)21-9-12-27-25(17-21)23(24-5-3-14-33-26(24)19-37-27)6-4-15-34-16-13-30(32,28(35)18-34)20-7-10-22(31)11-8-20/h3,5-12,14,17,28,35-36H,4,13,15-16,18-19H2,1-2H3/b23-6+
InChIKeyPNVBYEYPRYSOHG-TXNBCWFRSA-N
XLogP5.61
TPSA65.82 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500523.05
LogP ≤ 55.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-(4-chlorophenyl)-4-fluoro-1-[(3E)-3-[9-(2-hydroxypropan-2-yl)-5H-[1]benzoxepino[3,4-b]pyridin-11-ylidene]propyl]piperidin-3-ol?
The IUPAC name of 4-(4-chlorophenyl)-4-fluoro-1-[(3E)-3-[9-(2-hydroxypropan-2-yl)-5H-[1]benzoxepino[3,4-b]pyridin-11-ylidene]propyl]piperidin-3-ol (CID 23137041) is 4-(4-chlorophenyl)-4-fluoro-1-[(3E)-3-[9-(2-hydroxypropan-2-yl)-5H-[1]benzoxepino[3,4-b]pyridin-11-ylidene]propyl]piperidin-3-ol.
What is the SMILES notation for 4-(4-chlorophenyl)-4-fluoro-1-[(3E)-3-[9-(2-hydroxypropan-2-yl)-5H-[1]benzoxepino[3,4-b]pyridin-11-ylidene]propyl]piperidin-3-ol?
The canonical SMILES for 4-(4-chlorophenyl)-4-fluoro-1-[(3E)-3-[9-(2-hydroxypropan-2-yl)-5H-[1]benzoxepino[3,4-b]pyridin-11-ylidene]propyl]piperidin-3-ol is CC(C)(O)c1ccc2c(c1)/C(=C/CCN1CCC(F)(c3ccc(Cl)cc3)C(O)C1)c1cccnc1CO2.
What is the InChIKey of 4-(4-chlorophenyl)-4-fluoro-1-[(3E)-3-[9-(2-hydroxypropan-2-yl)-5H-[1]benzoxepino[3,4-b]pyridin-11-ylidene]propyl]piperidin-3-ol?
The InChIKey is PNVBYEYPRYSOHG-TXNBCWFRSA-N. The full InChI is InChI=1S/C30H32ClFN2O3/c1-29(2,36)21-9-12-27-25(17-21)23(24-5-3-14-33-26(24)19-37-27)6-4-15-34-16-13-30(32,28(35)18-34)20-7-10-22(31)11-8-20/h3,5-12,14,17,28,35-36H,4,13,15-16,18-19H2,1-2H3/b23-6+.
What are the key properties of 4-(4-chlorophenyl)-4-fluoro-1-[(3E)-3-[9-(2-hydroxypropan-2-yl)-5H-[1]benzoxepino[3,4-b]pyridin-11-ylidene]propyl]piperidin-3-ol?
4-(4-chlorophenyl)-4-fluoro-1-[(3E)-3-[9-(2-hydroxypropan-2-yl)-5H-[1]benzoxepino[3,4-b]pyridin-11-ylidene]propyl]piperidin-3-ol has a molecular weight of 523.05 g/mol, XLogP of 5.61, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-chlorophenyl)-4-fluoro-1-[(3E)-3-[9-(2-hydroxypropan-2-yl)-5H-[1]benzoxepino[3,4-b]pyridin-11-ylidene]propyl]piperidin-3-ol is sourced from PubChem (CID 23137041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).