5-[(4-fluoro-4-pyridin-2-ylpiperidin-1-yl)methyl]-2-(2-hydroxycyclohexyl)-1H-benzo[e]isoindol-3-one

C29H32FN3O2 — CID 71015870

IUPAC5-[(4-fluoro-4-pyridin-2-ylpiperidin-1-yl)methyl]-2-(2-hydroxycyclohexyl)-1H-benzo[e]isoindol-3-one
SMILESO=C1c2cc(CN3CCC(F)(c4ccccn4)CC3)c3ccccc3c2CN1C1CCCCC1O
InChIInChI=1S/C29H32FN3O2/c30-29(27-11-5-6-14-31-27)12-15-32(16-13-29)18-20-17-23-24(22-8-2-1-7-21(20)22)19-33(28(23)35)25-9-3-4-10-26(25)34/h1-2,5-8,11,14,17,25-26,34H,3-4,9-10,12-13,15-16,18-19H2
InChIKeyDPHKXMFJTGLCTJ-UHFFFAOYSA-N
MW473.59 g/mol
LogP4.95
Rot. Bonds4

About 5-[(4-fluoro-4-pyridin-2-ylpiperidin-1-yl)methyl]-2-(2-hydroxycyclohexyl)-1H-benzo[e]isoindol-3-one

5-[(4-fluoro-4-pyridin-2-ylpiperidin-1-yl)methyl]-2-(2-hydroxycyclohexyl)-1H-benzo[e]isoindol-3-one (PubChem CID 71015870) has the molecular formula C29H32FN3O2 and a molecular weight of 473.59 g/mol. Its IUPAC name is 5-[(4-fluoro-4-pyridin-2-ylpiperidin-1-yl)methyl]-2-(2-hydroxycyclohexyl)-1H-benzo[e]isoindol-3-one.

Molecular Properties

Compound Name5-[(4-fluoro-4-pyridin-2-ylpiperidin-1-yl)methyl]-2-(2-hydroxycyclohexyl)-1H-benzo[e]isoindol-3-one
PubChem CID71015870
Molecular FormulaC29H32FN3O2
Molecular Weight473.59 g/mol
Exact Mass473.25
IUPAC Name5-[(4-fluoro-4-pyridin-2-ylpiperidin-1-yl)methyl]-2-(2-hydroxycyclohexyl)-1H-benzo[e]isoindol-3-one
SMILESO=C1c2cc(CN3CCC(F)(c4ccccn4)CC3)c3ccccc3c2CN1C1CCCCC1O
InChIInChI=1S/C29H32FN3O2/c30-29(27-11-5-6-14-31-27)12-15-32(16-13-29)18-20-17-23-24(22-8-2-1-7-21(20)22)19-33(28(23)35)25-9-3-4-10-26(25)34/h1-2,5-8,11,14,17,25-26,34H,3-4,9-10,12-13,15-16,18-19H2
InChIKeyDPHKXMFJTGLCTJ-UHFFFAOYSA-N
XLogP4.95
TPSA56.67 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.59
LogP ≤ 54.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-[(4-fluoro-4-pyridin-2-ylpiperidin-1-yl)methyl]-2-(2-hydroxycyclohexyl)-1H-benzo[e]isoindol-3-one?
The IUPAC name of 5-[(4-fluoro-4-pyridin-2-ylpiperidin-1-yl)methyl]-2-(2-hydroxycyclohexyl)-1H-benzo[e]isoindol-3-one (CID 71015870) is 5-[(4-fluoro-4-pyridin-2-ylpiperidin-1-yl)methyl]-2-(2-hydroxycyclohexyl)-1H-benzo[e]isoindol-3-one.
What is the SMILES notation for 5-[(4-fluoro-4-pyridin-2-ylpiperidin-1-yl)methyl]-2-(2-hydroxycyclohexyl)-1H-benzo[e]isoindol-3-one?
The canonical SMILES for 5-[(4-fluoro-4-pyridin-2-ylpiperidin-1-yl)methyl]-2-(2-hydroxycyclohexyl)-1H-benzo[e]isoindol-3-one is O=C1c2cc(CN3CCC(F)(c4ccccn4)CC3)c3ccccc3c2CN1C1CCCCC1O.
What is the InChIKey of 5-[(4-fluoro-4-pyridin-2-ylpiperidin-1-yl)methyl]-2-(2-hydroxycyclohexyl)-1H-benzo[e]isoindol-3-one?
The InChIKey is DPHKXMFJTGLCTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H32FN3O2/c30-29(27-11-5-6-14-31-27)12-15-32(16-13-29)18-20-17-23-24(22-8-2-1-7-21(20)22)19-33(28(23)35)25-9-3-4-10-26(25)34/h1-2,5-8,11,14,17,25-26,34H,3-4,9-10,12-13,15-16,18-19H2.
What are the key properties of 5-[(4-fluoro-4-pyridin-2-ylpiperidin-1-yl)methyl]-2-(2-hydroxycyclohexyl)-1H-benzo[e]isoindol-3-one?
5-[(4-fluoro-4-pyridin-2-ylpiperidin-1-yl)methyl]-2-(2-hydroxycyclohexyl)-1H-benzo[e]isoindol-3-one has a molecular weight of 473.59 g/mol, XLogP of 4.95, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(4-fluoro-4-pyridin-2-ylpiperidin-1-yl)methyl]-2-(2-hydroxycyclohexyl)-1H-benzo[e]isoindol-3-one is sourced from PubChem (CID 71015870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).