2-[[4-(2-fluoropropan-2-yloxy)phenyl]methyl]-7-methyl-5-piperidin-4-ylisoindol-1-ol

C24H29FN2O2 — CID 91103598

IUPAC2-[[4-(2-fluoropropan-2-yloxy)phenyl]methyl]-7-methyl-5-piperidin-4-ylisoindol-1-ol
SMILESCc1cc(C2CCNCC2)cc2cn(Cc3ccc(OC(C)(C)F)cc3)c(O)c12
InChIInChI=1S/C24H29FN2O2/c1-16-12-19(18-8-10-26-11-9-18)13-20-15-27(23(28)22(16)20)14-17-4-6-21(7-5-17)29-24(2,3)25/h4-7,12-13,15,18,26,28H,8-11,14H2,1-3H3
InChIKeyCJTSTEOSHTYKAW-UHFFFAOYSA-N
MW396.51 g/mol
LogP5.26
Rot. Bonds5

About 2-[[4-(2-fluoropropan-2-yloxy)phenyl]methyl]-7-methyl-5-piperidin-4-ylisoindol-1-ol

2-[[4-(2-fluoropropan-2-yloxy)phenyl]methyl]-7-methyl-5-piperidin-4-ylisoindol-1-ol (PubChem CID 91103598) has the molecular formula C24H29FN2O2 and a molecular weight of 396.51 g/mol. Its IUPAC name is 2-[[4-(2-fluoropropan-2-yloxy)phenyl]methyl]-7-methyl-5-piperidin-4-ylisoindol-1-ol.

Molecular Properties

Compound Name2-[[4-(2-fluoropropan-2-yloxy)phenyl]methyl]-7-methyl-5-piperidin-4-ylisoindol-1-ol
PubChem CID91103598
Molecular FormulaC24H29FN2O2
Molecular Weight396.51 g/mol
Exact Mass396.22
IUPAC Name2-[[4-(2-fluoropropan-2-yloxy)phenyl]methyl]-7-methyl-5-piperidin-4-ylisoindol-1-ol
SMILESCc1cc(C2CCNCC2)cc2cn(Cc3ccc(OC(C)(C)F)cc3)c(O)c12
InChIInChI=1S/C24H29FN2O2/c1-16-12-19(18-8-10-26-11-9-18)13-20-15-27(23(28)22(16)20)14-17-4-6-21(7-5-17)29-24(2,3)25/h4-7,12-13,15,18,26,28H,8-11,14H2,1-3H3
InChIKeyCJTSTEOSHTYKAW-UHFFFAOYSA-N
XLogP5.26
TPSA46.42 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500396.51
LogP ≤ 55.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

3-[6-[(3S)-pyrrolidin-3-yl]oxyisoquinolin-4-yl]phenol
CID 156016040
4-(4-fluorophenyl)-6-methoxy-9-methyl-2H-benzo[f]isoindol-1-ol
CID 53644487
10-(4-fluorophenyl)-3,8-dihydro-2H-[1]benzofuro[7,6-f]isoindol-7-ol
CID 53921366
6-methoxy-4-[4-(trifluoromethoxy)phenyl]-2H-benzo[f]isoindol-1-ol
CID 54194048
11-(4-fluorophenyl)-3,9-dihydro-2H-[1,4]benzodioxino[8,7-f]isoindol-8-ol
CID 54208883
6-methoxy-4-[4-(trifluoromethyl)phenyl]-2H-benzo[f]isoindol-1-ol
CID 54479502
4-(4-fluorophenyl)-6-methoxy-2H-benzo[f]isoindol-1-ol
CID 54503099
3-fluoro-5-[(R)-naphthalen-2-yloxy-[(3S)-pyrrolidin-3-yl]methyl]pyridine
CID 66753200
3-fluoro-5-[(S)-naphthalen-2-yloxy-[(3R)-pyrrolidin-3-yl]methyl]pyridine
CID 66753201
3-fluoro-5-[naphthalen-2-yloxy-[(3S)-pyrrolidin-3-yl]methyl]pyridine
CID 66753202
3-fluoro-5-[(S)-naphthalen-2-yloxy(pyrrolidin-3-yl)methyl]pyridine
CID 66753203
1-Piperidin-4-yl-2-(4-pyridin-2-yloxyphenyl)-1-[4-(trifluoromethyl)phenyl]ethanol
CID 68682833

Frequently Asked Questions

What is the IUPAC name of 2-[[4-(2-fluoropropan-2-yloxy)phenyl]methyl]-7-methyl-5-piperidin-4-ylisoindol-1-ol?
The IUPAC name of 2-[[4-(2-fluoropropan-2-yloxy)phenyl]methyl]-7-methyl-5-piperidin-4-ylisoindol-1-ol (CID 91103598) is 2-[[4-(2-fluoropropan-2-yloxy)phenyl]methyl]-7-methyl-5-piperidin-4-ylisoindol-1-ol.
What is the SMILES notation for 2-[[4-(2-fluoropropan-2-yloxy)phenyl]methyl]-7-methyl-5-piperidin-4-ylisoindol-1-ol?
The canonical SMILES for 2-[[4-(2-fluoropropan-2-yloxy)phenyl]methyl]-7-methyl-5-piperidin-4-ylisoindol-1-ol is Cc1cc(C2CCNCC2)cc2cn(Cc3ccc(OC(C)(C)F)cc3)c(O)c12.
What is the InChIKey of 2-[[4-(2-fluoropropan-2-yloxy)phenyl]methyl]-7-methyl-5-piperidin-4-ylisoindol-1-ol?
The InChIKey is CJTSTEOSHTYKAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29FN2O2/c1-16-12-19(18-8-10-26-11-9-18)13-20-15-27(23(28)22(16)20)14-17-4-6-21(7-5-17)29-24(2,3)25/h4-7,12-13,15,18,26,28H,8-11,14H2,1-3H3.
What are the key properties of 2-[[4-(2-fluoropropan-2-yloxy)phenyl]methyl]-7-methyl-5-piperidin-4-ylisoindol-1-ol?
2-[[4-(2-fluoropropan-2-yloxy)phenyl]methyl]-7-methyl-5-piperidin-4-ylisoindol-1-ol has a molecular weight of 396.51 g/mol, XLogP of 5.26, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(2-fluoropropan-2-yloxy)phenyl]methyl]-7-methyl-5-piperidin-4-ylisoindol-1-ol is sourced from PubChem (CID 91103598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).