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

C27H26BrClN2O2 — CID 66758276

IUPAC1-[3-(7-bromo-6H-[1]benzoxepino[2,3-b]pyridin-5-ylidene)propyl]-4-(4-chlorophenyl)piperidin-4-ol
SMILESOC1(c2ccc(Cl)cc2)CCN(CCC=C2Cc3c(Br)cccc3Oc3ncccc32)CC1
InChIInChI=1S/C27H26BrClN2O2/c28-24-6-1-7-25-23(24)18-19(22-5-2-14-30-26(22)33-25)4-3-15-31-16-12-27(32,13-17-31)20-8-10-21(29)11-9-20/h1-2,4-11,14,32H,3,12-13,15-18H2
InChIKeyQVGOMILEVDSFKS-UHFFFAOYSA-N
MW525.87 g/mol
LogP6.60
Rot. Bonds4

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

1-[3-(7-bromo-6H-[1]benzoxepino[2,3-b]pyridin-5-ylidene)propyl]-4-(4-chlorophenyl)piperidin-4-ol (PubChem CID 66758276) has the molecular formula C27H26BrClN2O2 and a molecular weight of 525.87 g/mol. Its IUPAC name is 1-[3-(7-bromo-6H-[1]benzoxepino[2,3-b]pyridin-5-ylidene)propyl]-4-(4-chlorophenyl)piperidin-4-ol.

Molecular Properties

Compound Name1-[3-(7-bromo-6H-[1]benzoxepino[2,3-b]pyridin-5-ylidene)propyl]-4-(4-chlorophenyl)piperidin-4-ol
PubChem CID66758276
Molecular FormulaC27H26BrClN2O2
Molecular Weight525.87 g/mol
Exact Mass524.09
IUPAC Name1-[3-(7-bromo-6H-[1]benzoxepino[2,3-b]pyridin-5-ylidene)propyl]-4-(4-chlorophenyl)piperidin-4-ol
SMILESOC1(c2ccc(Cl)cc2)CCN(CCC=C2Cc3c(Br)cccc3Oc3ncccc32)CC1
InChIInChI=1S/C27H26BrClN2O2/c28-24-6-1-7-25-23(24)18-19(22-5-2-14-30-26(22)33-25)4-3-15-31-16-12-27(32,13-17-31)20-8-10-21(29)11-9-20/h1-2,4-11,14,32H,3,12-13,15-18H2
InChIKeyQVGOMILEVDSFKS-UHFFFAOYSA-N
XLogP6.60
TPSA45.59 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500525.87
LogP ≤ 56.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[3-(7-bromo-6H-[1]benzoxepino[2,3-b]pyridin-5-ylidene)propyl]-4-(4-chlorophenyl)piperidin-4-ol?
The IUPAC name of 1-[3-(7-bromo-6H-[1]benzoxepino[2,3-b]pyridin-5-ylidene)propyl]-4-(4-chlorophenyl)piperidin-4-ol (CID 66758276) is 1-[3-(7-bromo-6H-[1]benzoxepino[2,3-b]pyridin-5-ylidene)propyl]-4-(4-chlorophenyl)piperidin-4-ol.
What is the SMILES notation for 1-[3-(7-bromo-6H-[1]benzoxepino[2,3-b]pyridin-5-ylidene)propyl]-4-(4-chlorophenyl)piperidin-4-ol?
The canonical SMILES for 1-[3-(7-bromo-6H-[1]benzoxepino[2,3-b]pyridin-5-ylidene)propyl]-4-(4-chlorophenyl)piperidin-4-ol is OC1(c2ccc(Cl)cc2)CCN(CCC=C2Cc3c(Br)cccc3Oc3ncccc32)CC1.
What is the InChIKey of 1-[3-(7-bromo-6H-[1]benzoxepino[2,3-b]pyridin-5-ylidene)propyl]-4-(4-chlorophenyl)piperidin-4-ol?
The InChIKey is QVGOMILEVDSFKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26BrClN2O2/c28-24-6-1-7-25-23(24)18-19(22-5-2-14-30-26(22)33-25)4-3-15-31-16-12-27(32,13-17-31)20-8-10-21(29)11-9-20/h1-2,4-11,14,32H,3,12-13,15-18H2.
What are the key properties of 1-[3-(7-bromo-6H-[1]benzoxepino[2,3-b]pyridin-5-ylidene)propyl]-4-(4-chlorophenyl)piperidin-4-ol?
1-[3-(7-bromo-6H-[1]benzoxepino[2,3-b]pyridin-5-ylidene)propyl]-4-(4-chlorophenyl)piperidin-4-ol has a molecular weight of 525.87 g/mol, XLogP of 6.60, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(7-bromo-6H-[1]benzoxepino[2,3-b]pyridin-5-ylidene)propyl]-4-(4-chlorophenyl)piperidin-4-ol is sourced from PubChem (CID 66758276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).