1-(7-fluoro-3-methyl-1,2,4,5-tetrahydroazepino[4,5-b]indol-6-yl)-2-pyridin-4-ylpropan-2-ol

C21H24FN3O — CID 59368143

IUPAC1-(7-fluoro-3-methyl-1,2,4,5-tetrahydroazepino[4,5-b]indol-6-yl)-2-pyridin-4-ylpropan-2-ol
SMILESCN1CCc2c(n(CC(C)(O)c3ccncc3)c3c(F)cccc23)CC1
InChIInChI=1S/C21H24FN3O/c1-21(26,15-6-10-23-11-7-15)14-25-19-9-13-24(2)12-8-16(19)17-4-3-5-18(22)20(17)25/h3-7,10-11,26H,8-9,12-14H2,1-2H3
InChIKeyCOAHHCXYTUDJQM-UHFFFAOYSA-N
MW353.44 g/mol
LogP3.11
Rot. Bonds3

About 1-(7-fluoro-3-methyl-1,2,4,5-tetrahydroazepino[4,5-b]indol-6-yl)-2-pyridin-4-ylpropan-2-ol

1-(7-fluoro-3-methyl-1,2,4,5-tetrahydroazepino[4,5-b]indol-6-yl)-2-pyridin-4-ylpropan-2-ol (PubChem CID 59368143) has the molecular formula C21H24FN3O and a molecular weight of 353.44 g/mol. Its IUPAC name is 1-(7-fluoro-3-methyl-1,2,4,5-tetrahydroazepino[4,5-b]indol-6-yl)-2-pyridin-4-ylpropan-2-ol.

Molecular Properties

Compound Name1-(7-fluoro-3-methyl-1,2,4,5-tetrahydroazepino[4,5-b]indol-6-yl)-2-pyridin-4-ylpropan-2-ol
PubChem CID59368143
Molecular FormulaC21H24FN3O
Molecular Weight353.44 g/mol
Exact Mass353.19
IUPAC Name1-(7-fluoro-3-methyl-1,2,4,5-tetrahydroazepino[4,5-b]indol-6-yl)-2-pyridin-4-ylpropan-2-ol
SMILESCN1CCc2c(n(CC(C)(O)c3ccncc3)c3c(F)cccc23)CC1
InChIInChI=1S/C21H24FN3O/c1-21(26,15-6-10-23-11-7-15)14-25-19-9-13-24(2)12-8-16(19)17-4-3-5-18(22)20(17)25/h3-7,10-11,26H,8-9,12-14H2,1-2H3
InChIKeyCOAHHCXYTUDJQM-UHFFFAOYSA-N
XLogP3.11
TPSA41.29 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.44
LogP ≤ 53.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}

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Related Compounds

1-(9,10-dichloro-3-methyl-1,2,4,5-tetrahydroazepino[4,5-b]indol-6-yl)-2-pyridin-4-ylpropan-2-ol
CID 59368424
1-(9-chloro-3-methyl-1,2,4,5-tetrahydroazepino[4,5-b]indol-6-yl)-2-phenylpropan-2-ol
CID 59368123
1-(3,9-dimethyl-1,2,4,5-tetrahydroazepino[4,5-b]indol-6-yl)-3-methyl-2-pyridin-4-ylbutan-2-ol
CID 59368462
6-[2-(2-fluorophenyl)ethyl]-3-methyl-1,2,4,5-tetrahydroazepino[4,5-b]indole
CID 59368492
1-(9-chloro-3-methyl-1,2,4,5-tetrahydroazepino[4,5-b]indol-6-yl)-2-[6-(fluoromethyl)-3-pyridinyl]propan-2-ol
CID 90088847
1-(8-chloro-2-methyl-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl)-2-pyridin-3-ylpropan-2-ol;1-(8-chloro-2-methyl-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl)-2-pyridin-4-ylpropan-2-ol;1-(2,8-dimethyl-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl)-2-pyridin-4-ylpropan-2-ol
CID 159792916
1-[(11aS)-7-chloro-9-fluoro-1,2,3,5,11,11a-hexahydroindolizino[7,6-b]indol-10-yl]-2-pyridin-4-ylpropan-2-ol
CID 118481732
1-[8-(fluoromethyl)-2-methyl-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl]-2-pyridin-3-ylpropan-2-ol
CID 71008309
2-(2,8-dimethyl-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl)-1-phenyl-1-pyridin-4-ylethanol
CID 50943981
1-(8-fluoro-10-methyl-1,2,3,5,6,11c-hexahydroindolizino[7,8-b]indol-7-yl)-2-pyridin-3-ylpropan-2-ol
CID 73050893
2-(9-chloro-3-methyl-1,2,4,5-tetrahydroazepino[4,5-b]indol-6-yl)-1-pyridin-4-ylethanol
CID 59368152
2-(2,6-dimethyl-3,4-dihydro-1H-pyrido[3,4-b]indol-9-yl)-1-(4-fluorophenyl)ethanol;2-(2,6-dimethyl-3,4-dihydro-1H-pyrido[3,4-b]indol-9-yl)-1-(4-methoxyphenyl)ethanol;1-(2,6-dimethyl-3,4-dihydro-1H-pyrido[3,4-b]indol-9-yl)-2-pyridin-2-ylpropan-2-ol;1-(2,6-dimethyl-3,4-dihydro-1H-pyrido[3,4-b]indol-9-yl)-2-pyridin-3-ylpropan-2-ol;1-(2,6-dimethyl-3,4-dihydro-1H-pyrido[3,4-b]indol-9-yl)-2-pyridin-4-ylpropan-2-ol
CID 162226668

Frequently Asked Questions

What is the IUPAC name of 1-(7-fluoro-3-methyl-1,2,4,5-tetrahydroazepino[4,5-b]indol-6-yl)-2-pyridin-4-ylpropan-2-ol?
The IUPAC name of 1-(7-fluoro-3-methyl-1,2,4,5-tetrahydroazepino[4,5-b]indol-6-yl)-2-pyridin-4-ylpropan-2-ol (CID 59368143) is 1-(7-fluoro-3-methyl-1,2,4,5-tetrahydroazepino[4,5-b]indol-6-yl)-2-pyridin-4-ylpropan-2-ol.
What is the SMILES notation for 1-(7-fluoro-3-methyl-1,2,4,5-tetrahydroazepino[4,5-b]indol-6-yl)-2-pyridin-4-ylpropan-2-ol?
The canonical SMILES for 1-(7-fluoro-3-methyl-1,2,4,5-tetrahydroazepino[4,5-b]indol-6-yl)-2-pyridin-4-ylpropan-2-ol is CN1CCc2c(n(CC(C)(O)c3ccncc3)c3c(F)cccc23)CC1.
What is the InChIKey of 1-(7-fluoro-3-methyl-1,2,4,5-tetrahydroazepino[4,5-b]indol-6-yl)-2-pyridin-4-ylpropan-2-ol?
The InChIKey is COAHHCXYTUDJQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24FN3O/c1-21(26,15-6-10-23-11-7-15)14-25-19-9-13-24(2)12-8-16(19)17-4-3-5-18(22)20(17)25/h3-7,10-11,26H,8-9,12-14H2,1-2H3.
What are the key properties of 1-(7-fluoro-3-methyl-1,2,4,5-tetrahydroazepino[4,5-b]indol-6-yl)-2-pyridin-4-ylpropan-2-ol?
1-(7-fluoro-3-methyl-1,2,4,5-tetrahydroazepino[4,5-b]indol-6-yl)-2-pyridin-4-ylpropan-2-ol has a molecular weight of 353.44 g/mol, XLogP of 3.11, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(7-fluoro-3-methyl-1,2,4,5-tetrahydroazepino[4,5-b]indol-6-yl)-2-pyridin-4-ylpropan-2-ol is sourced from PubChem (CID 59368143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).