1-benzyl-4-[4-(4-fluorophenyl)-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridin-2-yl]piperidin-4-ol

C28H31FN2O — CID 139636095

IUPAC1-benzyl-4-[4-(4-fluorophenyl)-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridin-2-yl]piperidin-4-ol
SMILESOC1(c2cc(-c3ccc(F)cc3)c3c(n2)CCCCC3)CCN(Cc2ccccc2)CC1
InChIInChI=1S/C28H31FN2O/c29-23-13-11-22(12-14-23)25-19-27(30-26-10-6-2-5-9-24(25)26)28(32)15-17-31(18-16-28)20-21-7-3-1-4-8-21/h1,3-4,7-8,11-14,19,32H,2,5-6,9-10,15-18,20H2
InChIKeyAVGYPSYSWNIEBC-UHFFFAOYSA-N
MW430.57 g/mol
LogP5.64
Rot. Bonds4

About 1-benzyl-4-[4-(4-fluorophenyl)-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridin-2-yl]piperidin-4-ol

1-benzyl-4-[4-(4-fluorophenyl)-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridin-2-yl]piperidin-4-ol (PubChem CID 139636095) has the molecular formula C28H31FN2O and a molecular weight of 430.57 g/mol. Its IUPAC name is 1-benzyl-4-[4-(4-fluorophenyl)-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridin-2-yl]piperidin-4-ol.

Molecular Properties

Compound Name1-benzyl-4-[4-(4-fluorophenyl)-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridin-2-yl]piperidin-4-ol
PubChem CID139636095
Molecular FormulaC28H31FN2O
Molecular Weight430.57 g/mol
Exact Mass430.24
IUPAC Name1-benzyl-4-[4-(4-fluorophenyl)-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridin-2-yl]piperidin-4-ol
SMILESOC1(c2cc(-c3ccc(F)cc3)c3c(n2)CCCCC3)CCN(Cc2ccccc2)CC1
InChIInChI=1S/C28H31FN2O/c29-23-13-11-22(12-14-23)25-19-27(30-26-10-6-2-5-9-24(25)26)28(32)15-17-31(18-16-28)20-21-7-3-1-4-8-21/h1,3-4,7-8,11-14,19,32H,2,5-6,9-10,15-18,20H2
InChIKeyAVGYPSYSWNIEBC-UHFFFAOYSA-N
XLogP5.64
TPSA36.36 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500430.57
LogP ≤ 55.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-benzyl-4-[4-(4-fluorophenyl)-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridin-2-yl]piperidin-4-ol?
The IUPAC name of 1-benzyl-4-[4-(4-fluorophenyl)-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridin-2-yl]piperidin-4-ol (CID 139636095) is 1-benzyl-4-[4-(4-fluorophenyl)-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridin-2-yl]piperidin-4-ol.
What is the SMILES notation for 1-benzyl-4-[4-(4-fluorophenyl)-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridin-2-yl]piperidin-4-ol?
The canonical SMILES for 1-benzyl-4-[4-(4-fluorophenyl)-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridin-2-yl]piperidin-4-ol is OC1(c2cc(-c3ccc(F)cc3)c3c(n2)CCCCC3)CCN(Cc2ccccc2)CC1.
What is the InChIKey of 1-benzyl-4-[4-(4-fluorophenyl)-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridin-2-yl]piperidin-4-ol?
The InChIKey is AVGYPSYSWNIEBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31FN2O/c29-23-13-11-22(12-14-23)25-19-27(30-26-10-6-2-5-9-24(25)26)28(32)15-17-31(18-16-28)20-21-7-3-1-4-8-21/h1,3-4,7-8,11-14,19,32H,2,5-6,9-10,15-18,20H2.
What are the key properties of 1-benzyl-4-[4-(4-fluorophenyl)-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridin-2-yl]piperidin-4-ol?
1-benzyl-4-[4-(4-fluorophenyl)-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridin-2-yl]piperidin-4-ol has a molecular weight of 430.57 g/mol, XLogP of 5.64, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-4-[4-(4-fluorophenyl)-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridin-2-yl]piperidin-4-ol is sourced from PubChem (CID 139636095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).